Measurement and Analysis of Thermal Energy Responses from Discrete Urban Surfaces Using Remote Sensing Data

NASA Technical Reports Server (NTRS)

Quattrochi, D. A.; Ridd, M. K.

1993-01-01

This study employs data from the airborne Thermal Infrared Multispectral Scanner (TIMS) to measure thermal (i.e., longwave) energy responses, emitted or upwelling, from discrete surfaces that are typical of the city landscape within Salt Lake City, Utah, over a single diurnal time period (i.e., a single day, night-time sequence). These data are used to quantify the disposition of thermal energy for selected urban surfaces during the daytime and night-time, and the amount of change in thermal response or flux recorded between day and night. An analysis is presented on the thermal interrelationships observed for common urban materials for day, night, and flux, as identified from the TIMS data through the delineation of discrete surface type polygons. The results from the study illustrate that such factors as heat capacity, thermal conductivity, and the amount of soil moisture available have a profound impact on the magnitude of thermal energy emanating from a specific surface and on the dynamics of longwave energy response between day and night.

OGO-6 gas-surface energy transfer experiment

NASA Technical Reports Server (NTRS)

Mckeown, D.; Dummer, R. S.; Bowyer, J. M., Jr.; Corbin, W. E., Jr.

1973-01-01

The kinetic energy flux of the upper atmosphere was analyzed using OGO-6 data. Energy transfer between 10 microwatts/sq cm and 0.1 W/sq cm was measured by short-term frequency changes of temperature-sensitive quartz crystals used in the energy transfer probe. The condition of the surfaces was continuously monitored by a quartz crystal microbalance to determine the effect surface contamination had on energy accommodation. Results are given on the computer analysis and laboratory tests performed to optimize the operation of the energy transfer probe. Data are also given on the bombardment of OGO-6 surfaces by high energy particles. The thermoelectrically-cooled quartz crystal microbalance is described in terms of its development and applications.

External insulation of electrified railway and energy saving analysis

NASA Astrophysics Data System (ADS)

Dun, Xiaohong

2018-04-01

Through the analysis of the formation process of insulator surface fouling and the cause of fouling of the insulator, the electrified railway was explored to utilize the coating material on the surface of the insulator to achieve the effect of flashover prevention. At the same time the purpose of energy conservation can be achieved.

Observing changes in atmospheric heat content

NASA Astrophysics Data System (ADS)

Balcerak, Ernie

2011-10-01

Globally, air temperatures near the surface over land have been rising in recent decades, and this has been presented as solid evidence of global warming. However, some scientists have argued that total heat content (energy), rather than temperature, should be used as a metric of warming trends. Surface air temperature is only one component of the energy content of the surface atmosphere—kinetic energy and latent heat also contribute. Peterson et al. present the first study to use observational data to estimate global changes in surface energy of the atmosphere over time. They include temperature, kinetic energy, and latent heat in their analysis. The authors found that total global surface atmospheric energy and heat content have increased since the 1970s, even though kinetic energy decreased slightly and in some regions latent heat declined while temperature increased.

Adhesive properties and adhesive joints strength of graphite/epoxy composites

NASA Astrophysics Data System (ADS)

Rudawska, Anna; Stančeková, Dana; Cubonova, Nadezda; Vitenko, Tetiana; Müller, Miroslav; Valášek, Petr

2017-05-01

The article presents the results of experimental research of the adhesive joints strength of graphite/epoxy composites and the results of the surface free energy of the composite surfaces. Two types of graphite/epoxy composites with different thickness were tested which are used to aircraft structure. The single-lap adhesive joints of epoxy composites were considered. Adhesive properties were described by surface free energy. Owens-Wendt method was used to determine surface free energy. The epoxy two-component adhesive was used to preparing the adhesive joints. Zwick/Roell 100 strength device were used to determination the shear strength of adhesive joints of epoxy composites. The strength test results showed that the highest value was obtained for adhesive joints of graphite-epoxy composite of smaller material thickness (0.48 mm). Statistical analysis of the results obtained, the study showed statistically significant differences between the values of the strength of the confidence level of 0.95. The statistical analysis of the results also showed that there are no statistical significant differences in average values of surface free energy (0.95 confidence level). It was noted that in each of the results the dispersion component of surface free energy was much greater than polar component of surface free energy.

A pitfall of muting and removing bad traces in surface-wave analysis

NASA Astrophysics Data System (ADS)

Hu, Yue; Xia, Jianghai; Mi, Binbin; Cheng, Feng; Shen, Chao

2018-06-01

Multi-channel analysis of surface/Love wave (MASW/MALW) has been widely used to construct the shallow shear (S)-wave velocity profile. The key step in surface-wave analysis is to generate accurate dispersion energy and pick the dispersive curves for inversion along the peaks of dispersion energy at different frequencies. In near-surface surface-wave acquisition, bad traces are very common and inevitable due to the imperfections in the recording instruments or others. The existence of bad traces will cause some artifacts in the dispersion energy image. To avoid the interference of bad traces on the surface-wave analysis, the bad traces should be alternatively muted (zeroed) or removed (deleted) from the raw surface-wave data before dispersion measurement. Most geophysicists and civil engineers, however, are not aware of the differences and implications between muting and removing of bad traces in surface-wave analysis. A synthetic test and a real-world example demonstrate the potential pitfalls of applying muting and removing on bad traces when using different dispersion-imaging methods. We implement muting and removing on bad traces respectively before dispersion measurement, and compare the influence of the two operations on three dispersion-imaging methods, high-resolution linear Radon transform (HRLRT), f-k transformation, and phase shift method. Results indicate that when using the HRLRT to generate the dispersive energy, muting bad traces will cause an even more complicated and discontinuous dispersive energy. When f-k transformation is utilized to conduct dispersive analysis, bad traces should be muted instead of removed to generate an accurate dispersion image to avoid the uneven sampling problem in the Fourier transform. As for the phase shift method, the difference between the two operations is slight, but we suggest that removal should be chosen because the integral for the phase-shift operator of the zeroed traces would bring in the sloped aliasing. This study provides a pre-process guidance for the real-world surface-wave data processing when the recorded shot gather contains inevitable bad traces.

Analysis of surface energy budget data over varying land-cover conditions.

USDA-ARS?s Scientific Manuscript database

The surface energy budget plays an important role in boundary-layer meteorology and quantifying these budgets over varying land surface types is important in studying land-atmosphere interactions. In late April 2007, eddy covariance towers were erected at four sites in the Little Washita Watershed i...

Surface analysis of 316 stainless steel treated with cold atmospheric plasma

NASA Astrophysics Data System (ADS)

Williams, David F.; Kellar, Ewen J. C.; Jesson, David A.; Watts, John F.

2017-05-01

The surface of 316 stainless steel has been modified using cold atmospheric plasma (CAP) to increase the surface free energy (by cleaning the and chemically activating the surface)IN preparation for subsequent processes such as painting, coating or adhesive bonding. The analyses carried out, on CAP treated 316 stainless steel surfaces, includes X-ray photoelectron spectroscopy (XPS), imaging XPS (iXPS), and surface free energy (SFE) analysis using contact angle measurements. The CAP treatment is shown to increase the SFE of as-received 316 stainless steel from ∼39 mJ m-1 to >72 mJ m-1 after a short exposure to the plasma torch. This was found to correlate to a reduction in adventitious carbon, as determined by XPS analysis of the surface. The reduction from ∼90 at% to ∼30% and ∼39 at%, after being plasma treated for 5 min and 15 s respectively, shows that the process is relatively quick at changing the surface. It is suggested that the mechanism that causes the increase in surface free energy is chain scission of the hydrocarbon contamination triggered by free electrons in the plasma plume followed by chemical functionalisation of the metal oxide surface and some of the remaining carbon contamination layer.

A Parametric Rosetta Energy Function Analysis with LK Peptides on SAM Surfaces.

PubMed

Lubin, Joseph H; Pacella, Michael S; Gray, Jeffrey J

2018-05-08

Although structures have been determined for many soluble proteins and an increasing number of membrane proteins, experimental structure determination methods are limited for complexes of proteins and solid surfaces. An economical alternative or complement to experimental structure determination is molecular simulation. Rosetta is one software suite that models protein-surface interactions, but Rosetta is normally benchmarked on soluble proteins. For surface interactions, the validity of the energy function is uncertain because it is a combination of independent parameters from energy functions developed separately for solution proteins and mineral surfaces. Here, we assess the performance of the RosettaSurface algorithm and test the accuracy of its energy function by modeling the adsorption of leucine/lysine (LK)-repeat peptides on methyl- and carboxy-terminated self-assembled monolayers (SAMs). We investigated how RosettaSurface predictions for this system compare with the experimental results, which showed that on both surfaces, LK-α peptides folded into helices and LK-β peptides held extended structures. Utilizing this model system, we performed a parametric analysis of Rosetta's Talaris energy function and determined that adjusting solvation parameters offered improved predictive accuracy. Simultaneously increasing lysine carbon hydrophilicity and the hydrophobicity of the surface methyl head groups yielded computational predictions most closely matching the experimental results. De novo models still should be interpreted skeptically unless bolstered in an integrative approach with experimental data.

The use of analytical surface tools in the fundamental study of wear. [atomic nature of wear

NASA Technical Reports Server (NTRS)

Buckley, D. H.

1977-01-01

Various techniques and surface tools available for the study of the atomic nature of the wear of materials are reviewed These include chemical etching, x-ray diffraction, electron diffraction, scanning electron microscopy, low-energy electron diffraction, Auger emission spectroscopy analysis, electron spectroscopy for chemical analysis, field ion microscopy, and the atom probe. Properties of the surface and wear surface regions which affect wear, such as surface energy, crystal structure, crystallographic orientation, mode of dislocation behavior, and cohesive binding, are discussed. A number of mechanisms involved in the generation of wear particles are identified with the aid of the aforementioned tools.

Study on the Effect of Surface Energy of Polypropylene/Polyamide12 polymer Hybrid Matrix Reinforced with Virgin and Recycled Carbon Fiber

NASA Astrophysics Data System (ADS)

Sena Maia, Bruno

The presented work is focused on characterization of thermal treated recycled and virgin carbon fibers. Their thermal performances, chemical surface composition and its influence on interfacial adhesion phenomena on PP/PA12 hybrid matrix were compared using TGA, FTIR and XPS analysis. Additionally, differences between hybrid matrix structural performances of PP/PA12 using both surface modifiers PMPPIC and MAPP were investigated. Final mechanical properties improvements between 8% up to 17% were reached by addition of PMPPIC in PP/PA12 hybrid matrix. For PP/PA12 matrix reinforcement using virgin and recycled carbon fibers, impact energy was improved up to 98% compared with MAPP modified matrix leading to a novel composite with good energy absorption. Finally, wettability studies and surface free energy analysis of all materials studied support the effect of the addition of PMPPIC, MAPP and carbon fibers in final composite surface thermodynamics bringing important data correlation between interfacial adhesion mechanisms and final composite performance.

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.

Alpha particle backscattering measurements used for chemical analysis of surfaces

NASA Technical Reports Server (NTRS)

Patterson, J. H.

1967-01-01

Alpha particle backscattering performs a chemical analysis of surfaces. The apparatus uses a curium source and a semiconductor detector to determine the energy spectrum of the particles. This in turn determines the chemical composition of the surface after calibration to known samples.

Climate Inferences From Geothermal Measurements in South America

NASA Astrophysics Data System (ADS)

Gurza Fausto, Edmundo; Harris, Robert; Montenegro, Alvaro; Tassara, Andrés; Beltrami, Hugo

2013-04-01

We present the data and analysis of 26 borehole temperature logs from South America. The dataset consists of a combination of 15 new borehole logs measured during 2012 distributed between three sites in Chile. These sites are located near Vallenar, Sierra Gorda and Sierra Limon Verde. Six temperature logs were measured during 1994 at sites near Michilla, Mansa Mina and the region of El Loa (Springer et al., Tectonophysics, 1998). Four logs were obtained from the NOAA Paleoclimatology Borehole Database located in Villa Staff, Toquepala and Talara in Peru. These data were analyzed for climate variability signals of the surface temperature and changes in the earth's surface energy balance. The analysis suggests regionalized temperature changes in ground surface temperatures with anomalies ranging from -0.1 to -0.3 K for Vallenar, -0.2 to -0.9 K in Sierra Gorda and 0.0 to 0.5 K for Sierra Limon Verde. We place the results within the context of surface air temperature yearly means obtained from existing meteorological and proxy paleoclimatic data between Peru and Northern Chile. The use of geothermal measurements for climate variability studies provides a further understanding of the climatic and energy cycles of the Southern Hemisphere, where meteorological data can be scarce to non-existent. Analysis of borehole temperature data have contributed significantly to estimating the last millennium surface temperature changes. Additionally, recent analysis have contributed to evaluate the Earth's energy balance by providing a quantitative value for the energy absorbed by the continents in the later part of the 20th century. Knowledge of the surface energy flux is important for understanding the solid Earth - atmosphere boundary condition, land cover changes, and their impact on regional and global climate models.

Evolutionary-inspired probabilistic search for enhancing sampling of local minima in the protein energy surface

PubMed Central

2012-01-01

Background Despite computational challenges, elucidating conformations that a protein system assumes under physiologic conditions for the purpose of biological activity is a central problem in computational structural biology. While these conformations are associated with low energies in the energy surface that underlies the protein conformational space, few existing conformational search algorithms focus on explicitly sampling low-energy local minima in the protein energy surface. Methods This work proposes a novel probabilistic search framework, PLOW, that explicitly samples low-energy local minima in the protein energy surface. The framework combines algorithmic ingredients from evolutionary computation and computational structural biology to effectively explore the subspace of local minima. A greedy local search maps a conformation sampled in conformational space to a nearby local minimum. A perturbation move jumps out of a local minimum to obtain a new starting conformation for the greedy local search. The process repeats in an iterative fashion, resulting in a trajectory-based exploration of the subspace of local minima. Results and conclusions The analysis of PLOW's performance shows that, by navigating only the subspace of local minima, PLOW is able to sample conformations near a protein's native structure, either more effectively or as well as state-of-the-art methods that focus on reproducing the native structure for a protein system. Analysis of the actual subspace of local minima shows that PLOW samples this subspace more effectively that a naive sampling approach. Additional theoretical analysis reveals that the perturbation function employed by PLOW is key to its ability to sample a diverse set of low-energy conformations. This analysis also suggests directions for further research and novel applications for the proposed framework. PMID:22759582

The relevance of rooftops: Analyzing the microscale surface energy balance in the Chicago region

NASA Astrophysics Data System (ADS)

Khosla, Radhika

Spatial structure in climate variables often exist over very short length scales within an urban area, and this structure is a result of various site-specific features. In order to analyze the seasonal and diurnal energy flows that take place at a microclimatic surface, this work develops a semi-empirical energy balance model. For this, radiation fluxes and meteorological measurements are determined by direct observation; sensible heat and latent heat fluxes by parameterizations; and the heat storage flux by a 1-D mechanistic model that allows analysis of the temperature profile and heat storage within an underlying slab. Two sites receive detailed study: an anthropogenic site, being a University of Chicago building rooftop, and a natural site, outside Chicago in the open country. Two identical sets of instruments record measurements contemporaneously from these locations during June-November 2007, the entire period for which analyses are carried out. The study yields seasonal trends in surface temperature, surface-to-air temperature contrast and net radiation. At both sites, a temporal hysteresis between net radiation and heat storage flux indicates that surplus energy absorbed during daylight is released to the atmosphere later in the evening. The surface energy balance model responds well to site specific features for both locations. An analysis of the surface energy balance shows that the flux of sensible heat is the largest non-radiative contributor to the roof's surface cooling, while the flux of latent heat (also referred to as evaporative cooling) is the largest heat sink for the soil layer. In the latter part of the study, the surface energy balance model is upgraded by adding the capability to compute changes in surface temperature and non-radiative fluxes for any specified set of thermal and reflective roof properties. The results of this analysis allow an examination of the relationship between the roof temperature, the heat flux entering the building interior through the roof, and the physical properties of the surface. These results hold particular relevance for urban heat island mitigation strategies. Based on the results of this work, recommendations are proposed for widespread adoption of various techniques that enhance building energy efficiency (particularly targeting rooftops), mitigate the negative impacts of the urban heat island, and overcome the current barriers to transforming the market.

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

NASA Astrophysics Data System (ADS)

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

2014-10-01

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

Analysis of surface sputtering on a quantum statistical basis

NASA Technical Reports Server (NTRS)

Wilhelm, H. E.

1975-01-01

Surface sputtering is explained theoretically by means of a 3-body sputtering mechanism involving the ion and two surface atoms of the solid. By means of quantum-statistical mechanics, a formula for the sputtering ratio S(E) is derived from first principles. The theoretical sputtering rate S(E) was found experimentally to be proportional to the square of the difference between incident ion energy and the threshold energy for sputtering of surface atoms at low ion energies. Extrapolation of the theoretical sputtering formula to larger ion energies indicates that S(E) reaches a saturation value and finally decreases at high ion energies. The theoretical sputtering ratios S(E) for wolfram, tantalum, and molybdenum are compared with the corresponding experimental sputtering curves in the low energy region from threshold sputtering energy to 120 eV above the respective threshold energy. Theory and experiment are shown to be in good agreement.

[Progress in the application of laser ablation ICP-MS to surface microanalysis in material science].

PubMed

Zhang, Yong; Jia, Yun-hai; Chen, Ji-wen; Shen, Xue-jing; Liu, Ying; Zhao, Leiz; Li, Dong-ling; Hang, Peng-cheng; Zhao, Zhen; Fan, Wan-lun; Wang, Hai-zhou

2014-08-01

In the present paper, apparatus and theory of surface analysis is introduced, and the progress in the application of laser ablation ICP-MS to microanalysis in ferrous, nonferrous and semiconductor field is reviewed in detail. Compared with traditional surface analytical tools, such as SEM/EDS (scanning electron microscopy/energy dispersive spectrum), EPMA (electron probe microanalysis analysis), AES (auger energy spectrum), etc. the advantage is little or no sample preparation, adjustable spatial resolution according to analytical demand, multi-element analysis and high sensitivity. It is now a powerful complementary method to traditional surface analytical tool. With the development of LA-ICP-MS technology maturing, more and more analytical workers will use this powerful tool in the future, and LA-ICP-MS will be a super star in elemental analysis field just like LIBS (Laser-induced breakdown spectroscopy).

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

PubMed

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

2017-05-01

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

Surface reactivity of mercury on the oxygen-terminated hematite(0001) surface: a first-principle study

NASA Astrophysics Data System (ADS)

Jung, J. E.; Wilcox, J.

2016-12-01

Hematite (α-Fe2O3) is a common mineral found in Earth's near-surface environment. Due to its nontoxicity, corrosion-resistance, and high thermal stability, α-Fe2O3 has attracted attentions as materials for various applications such as photocatalysts, gas sensors, as well as for the removal of heavy metals. In this study, α-Fe2O3 is chosen for potential mercury (Hg) sorbent in order to remove Hg from coal-fired power plants. Specifically, theoretical approaches using density functional theory (DFT) is used to understand surface reactivity of Hg on oxygen (O) terminated α-Fe2O3(0001) surface. The most probable adsorption sites of Hg, chlorine (Cl), and mercury chloride (HgCl) on the α-Fe2O3 surface are found based on adsorption energy calculations, and the oxidation states of the adsorbates are determined by Bader charge analysis. Additionally, projected density of states (PDOS) analysis characterizes the surface-adsorbate bonding mechanism. The results of adsorption energy calculation proposes that Hg physisorbs to the α-Fe2O3(0001) surface with adsorption energy of -0.278 eV, and the subsequent Bader charge analysis confirms that Hg is slightly oxidized. In addition, Cl introduced to the Hg-adsorbed surface strengthens Hg stability on the α-Fe2O3(0001) surface as evidenced by a shortened Hg-surface equilibrium distance. The PDOS analysis also suggests that Cl enhances the chemical bonding between the surface and the adsorbate, thereby increasing adsorption strength. In summary, α-Fe2O3 has ability to adsorb and oxidize Hg, and this reactivity is enhanced in the presence of Cl.

High Surface Area of Porous Silicon Drives Desorption of Intact Molecules

PubMed Central

Northen, Trent R.; Woo, Hin-Koon; Northen, Michael T.; Nordström, Anders; Uritboonthail, Winnie; Turner, Kimberly L.; Siuzdak, Gary

2007-01-01

The surface structure of porous silicon used in desorption/ionization on porous silicon (DIOS) mass analysis is known to play a primary role in the desorption/ionization (D/I) process. In this study, mass spectrometry and scanning electron microscopy (SEM) are used to examine the correlation between intact ion generation with surface ablation, and surface morphology. The DIOS process is found to be highly laser energy dependent and correlates directly with the appearance of surface ions (Sin+ and OSiH+). A threshold laser energy for DIOS is observed (10 mJ/cm2), which supports that DIOS is driven by surface restructuring and is not a strictly thermal process. In addition, three DIOS regimes are observed which correspond to surface restructuring and melting. These results suggest that higher surface area silicon substrates may enhance DIOS performance. A recent example which fits into this mechanism is silicon nanowires surface which have a high surface energy and concomitantly requires lower laser energy for analyte desorpton. PMID:17881245

Optical Surface Analysis Code (OSAC). 7.0

NASA Technical Reports Server (NTRS)

Glenn, P.

1998-01-01

The purpose of this modification to the Optical Surface Analysis Code (OSAC) is to upgrade the PSF program to allow the user to get proper diffracted energy normalization even when deliberately obscuring rays with internal obscurations.

Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics

NASA Astrophysics Data System (ADS)

Hošek, Petr; Spiwok, Vojtěch

2016-01-01

Metadynamics is a highly successful enhanced sampling technique for simulation of molecular processes and prediction of their free energy surfaces. An in-depth analysis of data obtained by this method is as important as the simulation itself. Although there are several tools to compute free energy surfaces from metadynamics data, they usually lack user friendliness and a build-in visualization part. Here we introduce Metadyn View as a fast and user friendly viewer of bias potential/free energy surfaces calculated by metadynamics in Plumed package. It is based on modern web technologies including HTML5, JavaScript and Cascade Style Sheets (CSS). It can be used by visiting the web site and uploading a HILLS file. It calculates the bias potential/free energy surface on the client-side, so it can run online or offline without necessity to install additional web engines. Moreover, it includes tools for measurement of free energies and free energy differences and data/image export.

Composition Studies with the Telescope Array Surface Detector

NASA Astrophysics Data System (ADS)

Kuznetsov, Mikhail; Piskunov, Maxim; Rubtsov, Grigory; Troitsky, Sergey; Zhezher, Yana

The results on ultra-high-energy cosmic-ray chemical composition based on the data from the Telescope Array surface-detector are presented. The method is based on the multivariate boosted decision tree (BDT) analysis which uses surface-detector observables. The results on average atomic mass in the energy range 1018.0-1020.0 eV are presented. A comparison with the Telescope Array hybrid results and the Pierre Auger Observatory surface detector results is shown.

Rotational Energy Transfer of N2 Gas Determined Using a New Ab Initio Potential Energy Surface

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1997-01-01

Rotational energy transfer between two N2 molecules is a fundamental process of some importance. Exchange is expected to play a role, but its importance is somewhat uncertain. Rotational energy transfer cross sections of N2 also have applications in many other fields including modeling of aerodynamic flows, laser operations, and linewidth analysis in nonintrusive laser diagnostics. A number of N2-N2 rigid rotor potential energy surface (PES) has been reported in the literature.

Fluoroalkylated Silicon-Containing Surfaces - Estimation of Solid Surface Energy

DTIC Science & Technology

2010-10-20

surface tension liquids such as octane (γlv = 21.6 mN/m) and methanol (γlv = 22.7 mN/m), requires an appropriately chosen surface micro/nano-texture in...addition to a low solid surface energy (γsv). 1H,1H,2H,2H- Heptadecafluorodecyl polyhedral oligomeric silsesquioxane (fluorodecyl POSS) offers one of...27.5 mN/m), while Girifalco-Good analysis was performed using a set of polar and non-polar liquids with a wider range of liquid surface tension (15.5

Energy Analysis.

ERIC Educational Resources Information Center

Bazjanac, Vladimir

1981-01-01

The Aquatic Center at Corvallis (Oregon) is analyzed for energy use. Energy conservation in the building would be accomplished best through heavy insulation of exterior surfaces and the maximization of passive solar gain. (Author/MLF)

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.

Surface modification of EPDM rubber by plasma treatment.

PubMed

Grythe, Kai Frode; Hansen, Finn Knut

2006-07-04

The effect of argon, oxygen, and nitrogen plasma treatment of solvent cast EPDM rubber films has been investigated by means of atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), and surface energy measurements. Plasma treatment leads to changes in the surface energy from 25 to 70 mN/m. Treatment conditions influenced both the changes in surface energy and the stability, and it became more difficult to obtain good contact angle measurements after longer (> ca. 4 min) treatment times, probably because of an increasingly uneven surface structure. XPS analyses revealed that up to 20 at. % oxygen can be easily incorporated and that variations of approximately 5% can be controlled by the plasma conditions. Oxygen was mainly found in hydroxyl groups, but also as carbonyl and carboxyl. XPS analyses showed more stable surfaces than expected from contact angles, probably because XPS analysis is less surface sensitive than contact angle measurements. AFM measurements revealed different surface structures with the three gases. The surface roughness increased generally with treatment time, and dramatic changes could be observed at longer times. At short times, surface energy changes were much faster than the changes in surface structure, showing that plasma treatment conditions can be utilized to tailor both surface energies and surface structure of EPDM rubber.

Preparation of superhydrophobic titanium surfaces via electrochemical etching and fluorosilane modification

NASA Astrophysics Data System (ADS)

Lu, Yao; Xu, Wenji; Song, Jinlong; Liu, Xin; Xing, Yingjie; Sun, Jing

2012-12-01

The preparation of superhydrophobic surfaces on hydrophilic metal substrates depends on both surface microstructures and low surface energy modification. In this study, a simple and inexpensive electrochemical method for preparing robust superhydrophobic titanium surfaces is reported. The neutral sodium chloride solution is used as electrolyte. Fluoroalkylsilane (FAS) was used to reduce the surface energy of the electrochemically etched surface. Scanning electron microscopy (SEM) images, energy-dispersive spectroscopy (EDS), Fourier transform infrared spectroscopy (FTIR) spectra, and contact angle measurement are performed to characterize the morphological features, chemical composition, and wettability of the titanium surfaces. Stability and friction tests indicate that the prepared titanium surfaces are robust. The analysis of electrolyte, reaction process, and products demonstrates that the electrochemical processing is very inexpensive and environment-friendly. This method is believed to be easily adaptable for use in large-scale industry productions to promote the application of superhydrophobic titanium surfaces in aviation, aerospace, shipbuilding, and the military industry.

Shape-based diffeomorphic registration on hippocampal surfaces using Beltrami holomorphic flow.

PubMed

Lui, Lok Ming; Wong, Tsz Wai; Thompson, Paul; Chan, Tony; Gu, Xianfeng; Yau, Shing-Tung

2010-01-01

We develop a new algorithm to automatically register hippocampal (HP) surfaces with complete geometric matching, avoiding the need to manually label landmark features. A good registration depends on a reasonable choice of shape energy that measures the dissimilarity between surfaces. In our work, we first propose a complete shape index using the Beltrami coefficient and curvatures, which measures subtle local differences. The proposed shape energy is zero if and only if two shapes are identical up to a rigid motion. We then seek the best surface registration by minimizing the shape energy. We propose a simple representation of surface diffeomorphisms using Beltrami coefficients, which simplifies the optimization process. We then iteratively minimize the shape energy using the proposed Beltrami Holomorphic flow (BHF) method. Experimental results on 212 HP of normal and diseased (Alzheimer's disease) subjects show our proposed algorithm is effective in registering HP surfaces with complete geometric matching. The proposed shape energy can also capture local shape differences between HP for disease analysis.

Analysis of the interactions between He + ions and transition metal surfaces using co-axial impact collision ion scattering spectroscopy

NASA Astrophysics Data System (ADS)

Walker, M.; Brown, M. G.; Draxler, M.; Fishwick, L.; Dowsett, M. G.; McConville, C. F.

2011-01-01

The interactions between low energy He + ions and a series of transition metal surfaces have been studied using co-axial impact collision ion scattering spectroscopy (CAICISS). Experimental data were collected from the Ni(110), Cu(100), Pd(111), Pt(111) and Au(111) surfaces using ion beams with primary energies between 1.5 keV and 4.0 keV. The shadow cone radii deduced from the experimental surface peak positions were found to closely match theoretical predictions. Data analysis was performed using both the FAN and Kalypso simulation codes, revealing a consistent requirement for a reduction of 0.252 in the screening length correction in the Molière approximation within the Thomas-Fermi (TFM) interaction potential. The adjustments of the screening length in the TFM potential, predicted by O'Connor, and the uncorrected Ziegler-Biersack-Littmark (ZBL) potential both yielded inaccurate results for all of the surfaces and incident energies studied. We also provide evidence that, despite their different computational methodologies, the FAN and Kalypso simulation codes generate similar results given identical input parameters for the analysis of 180° backscattering spectra.

Surface analysis by means of high resolution energy loss spectroscopy of 180° elastic scattered protons in the 100 keV regime

NASA Astrophysics Data System (ADS)

Jun-ichi, Kanasaki; Noriaki, Matsunami; Noriaki, Itoh; Tomoki, Oku; Kensin, Kitoh; Masahiko, Aoki; Koji, Matsuda

1988-06-01

The design and computer simulation of the performance of a new ion-beam surface analyzer has been presented. The analyzer has the capability of analyzing the energy of ions incident at 100 keV and scattered by 180° at surfaces with a resolution of 5 eV. The analyzer consists of an ion source, an accelerating-decelerating tube and a multichannel analyzer. Computer simulation of the energy spectra of ions scattered from GaAs is reported.

Monitoring the spring-summer surface energy budget transition in the Gobi Desert using AVHRR GAC data. [Global Area Coverage

NASA Technical Reports Server (NTRS)

Smith, Eric A.; Reiter, Elmar R.

1986-01-01

A research program has been started in which operationally available weather satellites radiance data are used to reconstruct various properties of the diurnal surface energy budget over sites for which detailed estimates of the complete radiation, heat, and moisture exchange process are available. In this paper, preliminary analysis of the 1985 Gobi Desert summer period results is presented. The findings demonstrate various important relationships concerning the feasibility of retrieving the amplitudes of the diurnal surface energy budget processes for daytime and nighttime conditions.

Estimation of surface heat and moisture fluxes over a prairie grassland. I - In situ energy budget measurements incorporating a cooled mirror dew point hygrometer

NASA Technical Reports Server (NTRS)

Smith, Eric A.; Crosson, William L.; Tanner, Bertrand D.

1992-01-01

Attention is focused on in situ measurements taken during FIFE required to support the development and validation of a biosphere model. Seasonal time series of surface flux measurements obtained from two surface radiation and energy budget stations utilized to support the FIFE surface flux measurement subprogram are examined. Data collection and processing procedures are discussed along with the measurement analysis for the complete 1987 test period.

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.

Effect on structure and mechanical property of tungsten irradiated by high intensity pulsed ion beam

NASA Astrophysics Data System (ADS)

Mei, Xianxiu; Zhang, Xiaonan; Liu, Xiaofei; Wang, Younian

2017-09-01

The anti-thermal radiation performance of tungsten was investigated by high intensity pulsed ion beam technology. The ion beam was mainly composed of Cn+ (70%) and H+ (30%) at an acceleration voltage of 250 kV under different energy densities for different number of pulses. GIXRD analysis showed that no obvious phase structural changes occurred on the tungsten, and microstress generated. SEM analysis exhibited that there was no apparent irradiation damage on the surface of tungsten at the low irradiation frequency (3 times and 10 times) and at the low energy density (0.25 J/cm2 and 0.7 J/cm2). Cracks appeared on the surface of tungsten after 100-time and 300-time irradiation. Shedding phenomenon even appeared on the surface of tungsten at the energy densities of 1.4 J/cm2 and 2.0 J/cm2. The surface nano-hardness of tungsten decreased with the increase of the pulse times and the energy density. The tungsten has good anti-thermal radiation properties under certain heat load environment.

Physicochemical characterization of D-mannitol polymorphs: the challenging surface energy determination by inverse gas chromatography in the infinite dilution region.

PubMed

Cares-Pacheco, M G; Vaca-Medina, G; Calvet, R; Espitalier, F; Letourneau, J-J; Rouilly, A; Rodier, E

2014-11-20

Nowadays, it is well known that surface interactions play a preponderant role in mechanical operations, which are fundamental in pharmaceutical processing and formulation. Nevertheless, it is difficult to correlate surface behaviour in processes to physical properties measurement. Indeed, most pharmaceutical solids have multiple surface energies because of varying forms, crystal faces and impurities contents or physical defects, among others. In this paper, D-mannitol polymorphs (α, β and δ) were studied through different characterization techniques highlighting bulk and surface behaviour differences. Due to the low adsorption behaviour of β and δ polymorphs, special emphasis has been paid to surface energy analysis by inverse gas chromatography, IGC. Surface energy behaviour has been studied in Henry's domain showing that, for some organic solids, the classical IGC infinite dilution zone is never reached. IGC studies highlighted, without precedent in literature, dispersive surface energy differences between α and β mannitol, with a most energetically active α form with a γ(s)(d) of 74.9 mJ·m⁻². Surface heterogeneity studies showed a highly heterogeneous α mannitol with a more homogeneous β (40.0 mJ·m⁻²) and δ mannitol (40.3 mJ·m⁻²). Moreover, these last two forms behaved similarly considering surface energy at different probe concentrations. Copyright © 2014 Elsevier B.V. All rights reserved.

Hidden complexity of free energy surfaces for peptide (protein) folding.

PubMed

Krivov, Sergei V; Karplus, Martin

2004-10-12

An understanding of the thermodynamics and kinetics of protein folding requires a knowledge of the free energy surface governing the motion of the polypeptide chain. Because of the many degrees of freedom involved, surfaces projected on only one or two progress variables are generally used in descriptions of the folding reaction. Such projections result in relatively smooth surfaces, but they could mask the complexity of the unprojected surface. Here we introduce an approach to determine the actual (unprojected) free energy surface and apply it to the second beta-hairpin of protein G, which has been used as a model system for protein folding. The surface is represented by a disconnectivity graph calculated from a long equilibrium folding-unfolding trajectory. The denatured state is found to have multiple low free energy basins. Nevertheless, the peptide shows exponential kinetics in folding to the native basin. Projected surfaces obtained from the present analysis have a simple form in agreement with other studies of the beta-hairpin. The hidden complexity found for the beta-hairpin surface suggests that the standard funnel picture of protein folding should be revisited.

DFT simulations of water adsorption and activation on low-index α-Ga2O3 surfaces.

PubMed

Zhou, Xin; Hensen, Emiel J M; van Santen, Rutger A; Li, Can

2014-06-02

Density functional theory (DFT) calculations are used to explore water adsorption and activation on different α-Ga2O3 surfaces, namely (001), (100), (110), and (012). The geometries and binding energies of molecular and dissociative adsorption are studied as a function of coverage. The simulations reveal that dissociative water adsorption on all the studied low-index surfaces are thermodynamically favorable. Analysis of surface energies suggests that the most preferentially exposed surface is (012). The contribution of surface relaxation to the respective surface energies is significant. Calculations of electron local density of states indicate that the electron-energy band gaps for the four investigated surfaces appears to be less related to the difference in coordinative unsaturation of the surface atoms, but rather to changes in the ionicity of the surface chemical bonds. The electrochemical computation is used to investigate the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) on α-Ga2O3 surfaces. Our results indicate that the (100) and (110) surfaces, which have low stability, are the most favorable ones for HER and OER, respectively. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Factors affecting the sticking of insects on modified aircraft wings

NASA Technical Reports Server (NTRS)

Yi, O.; Chitsaz-Z, M. R.; Eiss, N. S.; Wightman, J. P.

1987-01-01

Past studies have shown that the surface energy of a polymer coating has an important effect on the sticking of insects to the surface. However, mechanical properties of polymer coatings such as elasticity may also be important. A further study is suggested using polymer coatings of known surface energy and modulus so that a better understanding of the mechanism of the sticking of insects to surfaces can be achieved. As the first step for the study, surface analysis and road tests were performed using elastomers having different energies and different moduli. The number of insects sticking to each elastomer was counted and compared from sample to sample and with a control (aluminum). An average height moment was also calculated and comparisons made between samples.

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

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

Takahashi, Nobuaki; Matsuda, Hiroyuki; Shigenai, Shin

2007-01-19

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

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.

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

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy

NASA Astrophysics Data System (ADS)

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

2014-10-01

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO2) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS2) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called "intrinsic friction analysis" (IFA) provided direct access to the Hamaker constants for HOPG and MoS2, as well as the control sample, calcium fluoride (CaF2). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with larger scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy.

PubMed

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

2014-10-28

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO2) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS2) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called "intrinsic friction analysis" (IFA) provided direct access to the Hamaker constants for HOPG and MoS2, as well as the control sample, calcium fluoride (CaF2). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with larger scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.

Microscopic droplet formation and energy transport analysis of condensation on scalable superhydrophobic nanostructured copper oxide surfaces.

PubMed

Li, GuanQiu; Alhosani, Mohamed H; Yuan, ShaoJun; Liu, HaoRan; Ghaferi, Amal Al; Zhang, TieJun

2014-12-09

Utilization of nanotechnologies in condensation has been recognized as one opportunity to improve the efficiency of large-scale thermal power and desalination systems. High-performance and stable dropwise condensation in widely-used copper heat exchangers is appealing for energy and water industries. In this work, a scalable and low-cost nanofabrication approach was developed to fabricate superhydrophobic copper oxide (CuO) nanoneedle surfaces to promote dropwise condensation and even jumping-droplet condensation. By conducting systematic surface characterization and in situ environmental scanning electron microscope (ESEM) condensation experiments, we were able to probe the microscopic formation physics of droplets on irregular nanostructured surfaces. At the early stages of condensation process, the interfacial surface tensions at the edge of CuO nanoneedles were found to influence both the local energy barriers for microdroplet growth and the advancing contact angles when droplets undergo depinning. Local surface roughness also has a significant impact on the volume of the condensate within the nanostructures and overall heat transfer from the vapor to substrate. Both our theoretical analysis and in situ ESEM experiments have revealed that the liquid condensate within the nanostructures determines the amount of the work of adhesion and kinetic energy associated with droplet coalescence and jumping. Local and global droplet growth models were also proposed to predict how the microdroplet morphology within nanostructures affects the heat transfer performance of early-stage condensation. Our quantitative analysis of microdroplet formation and growth within irregular nanostructures provides the insight to guide the anodization-based nanofabrication for enhancing dropwise and jumping-droplet condensation performance.

Specifics of the methodological approach to the study of nanoparticle impact on human health in the production of non-metallic nanomaterials for construction purposes

NASA Astrophysics Data System (ADS)

Ayzenshtadt, A. M.; Frolova, M. A.; Makhova, T. A.; Danilov, V. E.; Gupta, Piyush K.; Verma, Rama S.

2018-01-01

Minerals samples of mixed-genesis rocks in a finely dispersed state were obtained and studied, namely sand deposit (Kholmogory district) and basalt (Myandukha deposit, Plesetsk district) in Arkhangelsk region. The paper provides the chemical composition data used to calculate the specific mass atomization energy of rocks. The energy parameters of the micro and nano systems of the rock samples - free surface energy and surface activity - were calculated. For toxicological evaluation of the materials obtained, next-generation sequencing (NGS) was used to perform metagenomic analysis which allowed determining the species diversity of microorganisms in the samples under study. It was shown that the sequencing method and metagenomic analysis are applicable and provide good reproducibility for the analysis of the toxicological properties of selected rock samples. The correlation of the surface activity of finely dispersed rock systems and the species diversity of cultivated microorganisms on the raw material was observed.

Adsorption of organic molecules on a porous polymer surface modified with the supramolecular structure of melamine-cyanuric acid

NASA Astrophysics Data System (ADS)

Gainullina, Yu. Yu.; Guskov, V. Yu.

2017-10-01

The adsorption of organic molecules on the surface of a porous polymeric sorbent modified with a mixed cyanuric acid-melamine supramolecular structure is studied. The parameters of thermodynamic adsorption are considered and the contributions from intermolecular interactions to the Helmholtz energy of adsorption are assessed. Analysis of the molar changes in internal energy and adsorption entropy shows that the supramolecular structure formed on the surface could not exhibit dimension effects, indicating there were no cavities. The contributions from nonspecific interactions to the Helmholtz energy of adsorption generally fall, while those of specific interactions increase, indicating an increase in the polarity of the sorbent surface.

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.

Surface structure of bulk 2H-MoS2(0001) and exfoliated suspended monolayer MoS2: A selected area low energy electron diffraction study

NASA Astrophysics Data System (ADS)

Dai, Zhongwei; Jin, Wencan; Grady, Maxwell; Sadowski, Jerzy T.; Dadap, Jerry I.; Osgood, Richard M.; Pohl, Karsten

2017-06-01

We have used selected area low energy electron diffraction intensity-voltage (μLEED-IV) analysis to investigate the surface structure of crystalline 2H molybdenum disulfide (MoS2) and mechanically exfoliated and suspended monolayer MoS2. Our results show that the surface structure of bulk 2H-MoS2 is distinct from its bulk and that it has a slightly smaller surface relaxation at 320 K than previously reported at 95 K. We concluded that suspended monolayer MoS2 shows a large interlayer relaxation compared to the MoS2 sandwich layer terminating the bulk surface. The Debye temperature of MoS2 was concluded to be about 600 K, which agrees with a previous theoretical study. Our work has shown that the dynamical μLEED-IV analysis performed with a low energy electron microscope (LEEM) is a powerful technique for determination of the local atomic structures of currently extensively studied two-dimensional (2-D) materials.

Surface structure of bulk 2H-MoS 2 (0001) and exfoliated suspended monolayer MoS 2 : A selected area low energy electron diffraction study

DOE PAGES

Dai, Zhongwei; Jin, Wencan; Grady, Maxwell; ...

2017-02-10

Here, we used selected area low energy electron diffraction intensity-voltage (μLEED-IV) analysis to investigate the surface structure of crystalline 2H molybdenum disulfide (MoS 2) and mechanically exfoliated and suspended monolayer MoS 2. Our results show that the surface structure of bulk 2H-MoS 2 is distinct from its bulk and that it has a slightly smaller surface relaxation at 320 K than previously reported at 95 K. We concluded that suspended monolayer MoS 2 shows a large interlayer relaxation compared to the MoS 2 sandwich layer terminating the bulk surface. The Debye temperature of MoS 2 was concluded to be aboutmore » 600 K, which agrees with a previous theoretical study. Our work has shown that the dynamical μLEED-IV analysis performed with a low energy electron microscope (LEEM) is a powerful technique for determination of the local atomic structures of currently extensively studied two-dimensional (2-D) materials.« less

Energy transfer between surface-immobilized light-harvesting chlorophyll a/b complex (LHCII) studied by surface plasmon field-enhanced fluorescence spectroscopy (SPFS).

PubMed

Lauterbach, Rolf; Liu, Jing; Knoll, Wolfgang; Paulsen, Harald

2010-11-16

The major light-harvesting chlorophyll a/b complex (LHCII) of the photosynthetic apparatus in green plants can be viewed as a protein scaffold binding and positioning a large number of pigment molecules that combines rapid and efficient excitation energy transfer with effective protection of its pigments from photobleaching. These properties make LHCII potentially interesting as a light harvester (or a model thereof) in photoelectronic applications. Most of such applications would require the LHCII to be immobilized on a solid surface. In a previous study we showed the immobilization of recombinant LHCII on functionalized gold surfaces via a 6-histidine tag (His tag) in the protein moiety. In this work the occurrence and efficiency of Förster energy transfer between immobilized LHCII on a functionalized surface have been analyzed by surface plasmon field-enhanced fluorescence spectroscopy (SPFS). A near-infrared dye was attached to some but not all of the LHC complexes, serving as an energy acceptor to chlorophylls. Analysis of the energy transfer from chlorophylls to this acceptor dye yielded information about the extent of intercomplex energy transfer between immobilized LHCII.

Energy-Efficient Underwater Surveillance by Means of Hybrid Aquacopters

DTIC Science & Technology

2014-12-01

life-cycle analysis, photovoltaic device maximum power point tracking (MPPT), and surface treatments for antifouling of the solar cells can be...108 3. Power Conversion and Storage...15 Figure 10. Shallow Water Analysis and Forecast System product, displaying regional ocean current vectors overlaying a sea surface

New potential energy surface for the HCS{sup +}–He system and inelastic rate coefficients

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

Dubernet, Marie-Lise; Quintas-Sánchez, Ernesto; Tuckey, Philip

2015-07-28

A new high quality potential energy surface is calculated at a coupled-cluster single double triple level with an aug-cc-pV5Z basis set for the HCS{sup +}–He system. This potential energy surface is used in low energy quantum scattering calculations to provide a set of (de)-excitation cross sections and rate coefficients among the first 20 rotational levels of HCS{sup +} by He in the range of temperature from 5 K to 100 K. The paper discusses the impact of the new ab initio potential energy surface on the cross sections at low energy and provides a comparison with the HCO{sup +}–He system.more » The HCS{sup +}–He rate coefficients for the strongest transitions differ by factors of up to 2.5 from previous rate coefficients; thus, analysis of astrophysical spectra should be reconsidered with the new rate coefficients.« less

Surface Properties of PEMFC Gas Diffusion Layers

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

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

2010-01-01

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

Analytical and experimental investigation of the feasibility of accelerated lifetime testing of materials exposed to an atomic oxygen beam

NASA Technical Reports Server (NTRS)

Albridge, Royal; Barnes, Alan; Tolk, Norman

1993-01-01

The interaction of atomic particles with surfaces is of both scientific and technological interest. Past work emphasizes the measurement of high-energy sputtering yields. Very little work utilized low-energy beams for which chemical and electronic effects can be important. Even less work has been carried out using well-defined low-energy projectiles. The use of low-energy, reactive projectiles permits one to investigate surface processes that have not been well characterized. As the energy of the projectile decreases, the collisional cascades and spikes, that are common for high-energy projectiles, become less important, and chemical and electronic effects can play a significant role. Aspects of particle-surface interactions are of concern in several areas of technology. For example, the erosion, desorption, and glow of surfaces of spacecraft in orbit are important in the arena of space technology. The materials studied under this contract are of possible use on the exterior portions of the power generation system of Space Station Freedom. Under the original designs, Space Station Freedom's power generation system would generate potential differences on the surface as high as 200 volts. Ions in the plasma that often surround orbiting vehicles would be accelerated by these potentials leading to bombardment and erosion of the exposed surfaces. The major constituent of the atmosphere, approximately 90 percent, in the low earth orbit region is atomic oxygen. Since atomic oxygen is extremely reactive with most materials, chemical effects can arise in addition to the physical sputtering caused by the acceleration of the oxygen ions. Furthermore, the incident oxygen ions can remain embedded in the exposed surfaces, altering the chemical composition of the surfaces. Since the effective binding energy of a chemically altered surface can be quite different from that of the pure substrate, the sputtering yield of a chemically altered surface is usually different also. The low-energy O+ sputtering yield measurements, reported here, will help quantify the erosion rates for materials exposed to the low-earth orbit environment. These measurements are of technological importance in another respect. In most surface analysis techniques, a surface is bombarded with ions, electrons or photons. Information concerning the structure of the surface and near-surface bulk, abundance of impurities and defects, as well as other surface properties are obtained either from the desorbed species or from the scattered projectiles. Because of their low penetration depth, low-energy ions provide an advantage over other techniques because they provide information that is more indicative of conditions on the surface rather than integrated effects arising from deeper in the bulk. A better understanding of the microscopic processes involved in these interactions is not only of basic scientific interest, but will also aid the scientific community by increasing the accuracy and usefulness of these surface analysis techniques.

Evaluation of Two Energy Balance Closure Parametrizations

NASA Astrophysics Data System (ADS)

Eder, Fabian; De Roo, Frederik; Kohnert, Katrin; Desjardins, Raymond L.; Schmid, Hans Peter; Mauder, Matthias

2014-05-01

A general lack of energy balance closure indicates that tower-based eddy-covariance (EC) measurements underestimate turbulent heat fluxes, which calls for robust correction schemes. Two parametrization approaches that can be found in the literature were tested using data from the Canadian Twin Otter research aircraft and from tower-based measurements of the German Terrestrial Environmental Observatories (TERENO) programme. Our analysis shows that the approach of Huang et al. (Boundary-Layer Meteorol 127:273-292, 2008), based on large-eddy simulation, is not applicable to typical near-surface flux measurements because it was developed for heights above the surface layer and over homogeneous terrain. The biggest shortcoming of this parametrization is that the grid resolution of the model was too coarse so that the surface layer, where EC measurements are usually made, is not properly resolved. The empirical approach of Panin and Bernhofer (Izvestiya Atmos Oceanic Phys 44:701-716, 2008) considers landscape-level roughness heterogeneities that induce secondary circulations and at least gives a qualitative estimate of the energy balance closure. However, it does not consider any feature of landscape-scale heterogeneity other than surface roughness, such as surface temperature, surface moisture or topography. The failures of both approaches might indicate that the influence of mesoscale structures is not a sufficient explanation for the energy balance closure problem. However, our analysis of different wind-direction sectors shows that the upwind landscape-scale heterogeneity indeed influences the energy balance closure determined from tower flux data. We also analyzed the aircraft measurements with respect to the partitioning of the "missing energy" between sensible and latent heat fluxes and we could confirm the assumption of scalar similarity only for Bowen ratios 1.

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.

Multiscale geometric modeling of macromolecules I: Cartesian representation

NASA Astrophysics Data System (ADS)

Xia, Kelin; Feng, Xin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

2014-01-01

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace-Beltrami flows for biomolecular surface evolution and formation. The resulting surfaces are free of geometric singularities and minimize the total free energy of the biomolecular system. High order partial differential equation (PDE)-based nonlinear filters are employed for EMDB data processing. We show the efficacy of this approach in feature-preserving noise reduction. After the construction of protein multiresolution surfaces, we explore the analysis and characterization of surface morphology by using a variety of curvature definitions. Apart from the classical Gaussian curvature and mean curvature, maximum curvature, minimum curvature, shape index, and curvedness are also applied to macromolecular surface analysis for the first time. Our curvature analysis is uniquely coupled to the analysis of electrostatic surface potential, which is a by-product of our variational multiscale solvation models. As an expository investigation, we particularly emphasize the numerical algorithms and computational protocols for practical applications of the above multiscale geometric models. Such information may otherwise be scattered over the vast literature on this topic. Based on the curvature and electrostatic analysis from our multiresolution surfaces, we introduce a new concept, the polarized curvature, for the prediction of protein binding sites.

Cohesion and coordination effects on transition metal surface energies

NASA Astrophysics Data System (ADS)

Ruvireta, Judit; Vega, Lorena; Viñes, Francesc

2017-10-01

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

Revisiting the global surface energy budgets with maximum-entropy-production model of surface heat fluxes

NASA Astrophysics Data System (ADS)

Huang, Shih-Yu; Deng, Yi; Wang, Jingfeng

2017-09-01

The maximum-entropy-production (MEP) model of surface heat fluxes, based on contemporary non-equilibrium thermodynamics, information theory, and atmospheric turbulence theory, is used to re-estimate the global surface heat fluxes. The MEP model predicted surface fluxes automatically balance the surface energy budgets at all time and space scales without the explicit use of near-surface temperature and moisture gradient, wind speed and surface roughness data. The new MEP-based global annual mean fluxes over the land surface, using input data of surface radiation, temperature data from National Aeronautics and Space Administration-Clouds and the Earth's Radiant Energy System (NASA CERES) supplemented by surface specific humidity data from the Modern-Era Retrospective Analysis for Research and Applications (MERRA), agree closely with previous estimates. The new estimate of ocean evaporation, not using the MERRA reanalysis data as model inputs, is lower than previous estimates, while the new estimate of ocean sensible heat flux is higher than previously reported. The MEP model also produces the first global map of ocean surface heat flux that is not available from existing global reanalysis products.

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

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

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

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

MEPSA: minimum energy pathway analysis for energy landscapes.

PubMed

Marcos-Alcalde, Iñigo; Setoain, Javier; Mendieta-Moreno, Jesús I; Mendieta, Jesús; Gómez-Puertas, Paulino

2015-12-01

From conformational studies to atomistic descriptions of enzymatic reactions, potential and free energy landscapes can be used to describe biomolecular systems in detail. However, extracting the relevant data of complex 3D energy surfaces can sometimes be laborious. In this article, we present MEPSA (Minimum Energy Path Surface Analysis), a cross-platform user friendly tool for the analysis of energy landscapes from a transition state theory perspective. Some of its most relevant features are: identification of all the barriers and minima of the landscape at once, description of maxima edge profiles, detection of the lowest energy path connecting two minima and generation of transition state theory diagrams along these paths. In addition to a built-in plotting system, MEPSA can save most of the generated data into easily parseable text files, allowing more versatile uses of MEPSA's output such as the generation of molecular dynamics restraints from a calculated path. MEPSA is freely available (under GPLv3 license) at: http://bioweb.cbm.uam.es/software/MEPSA/ CONTACT: pagomez@cbm.csic.es. Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

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

Lucia, M., E-mail: mlucia@pppl.gov; Kaita, R.; Majeski, R.

The Materials Analysis and Particle Probe (MAPP) is a compact in vacuo surface science diagnostic, designed to provide in situ surface characterization of plasma facing components in a tokamak environment. MAPP has been implemented for operation on the Lithium Tokamak Experiment at Princeton Plasma Physics Laboratory (PPPL), where all control and analysis systems are currently under development for full remote operation. Control systems include vacuum management, instrument power, and translational/rotational probe drive. Analysis systems include onboard Langmuir probes and all components required for x-ray photoelectron spectroscopy, low-energy ion scattering spectroscopy, direct recoil spectroscopy, and thermal desorption spectroscopy surface analysis techniques.

Bending energy penalty enhances the adhesive strength of functional amyloid curli to surfaces

NASA Astrophysics Data System (ADS)

Zhang, Yao; Wang, Ao; DeBenedictis, Elizabeth P.; Keten, Sinan

2017-11-01

The functional amyloid curli fiber, a major proteinaceous component of biofilm extracellular matrices, plays an important role in biofilm formation and enterobacteriaceae adhesion. Curli nanofibers exhibit exceptional underwater adhesion to various surfaces, have high rigidity and strong tensile mechanical properties, and thus hold great promise in biomaterials. The mechanisms of how curli fibers strongly attach to surfaces and detach under force remain elusive. To investigate curli fiber adhesion to surfaces, we developed a coarse-grained curli fiber model, in which the protein subunit CsgA (curli specific gene A) self-assembles into the fiber. The coarse-grained model yields physiologically relevant and tunable bending rigidity and persistence length. The force-induced desorption of a single curli fiber is examined using coarse-grained modeling and theoretical analysis. We find that the bending energy penalty arising from high persistence length enhances the resistance of the curli fiber against desorption and thus strengthens the adhesion of the curli fiber to surfaces. The CsgA-surface adhesion energy and the curli fiber bending rigidity both play crucial roles in the resistance of curli fiber against desorption from surfaces. To enable the desorption process, the applied peeling force must overcome both the interfacial adhesion energy and the energy barrier for bending the curli fiber at the peeling front. We show that the energy barrier to desorption increases with the interfacial adhesion energy, however, the bending induced failure of a single curli fiber limits the work of adhesion if the proportion of the CsgA-surface adhesion energy to the CsgA-CsgA cohesive energy becomes large. These results illustrate that the optimal adhesion performance of nanofibers is dictated by the interplay between bending, surface energy and cohesive energy. Our model provides timely insight into enterobacteriaceae adhesion mechanisms as well as future designs of engineered curli fiber based adhesives.

First principles investigation of heterogeneous catalysis on metal oxide surfaces

NASA Astrophysics Data System (ADS)

Ghoussoub, Mireille

Metal oxides possess unique electronic and structural properties that render them highly favourable for applications in heterogeneous catalysis. In this study, computational atomistic modelling based on Density Functional Theory was used to investigate the reduction of carbon dioxide over hydroxylated indium oxide nanoparticles, as well at the activation of methane over oxygen-covered bimetallic surfaces. The first study employed metadynamics-biased ab initio molecular dynamics to obtain the free energy surface of the various reaction steps at finite temperature. In the second study, the nudged elastic band method was used to probe the C-H activation mechanisms for different surface configurations. In both cases, activation energies, reaction energies, transition state structures, and charge analysis results are used to explain the underlying mechanistic pathways.

Study of α-Cu 0.82Al 0.18(100) using low energy ion scattering

NASA Astrophysics Data System (ADS)

Zhu, L.; Muhlen, E. Zur; O'Connor, D. J.; King, B. V.; MacDonald, R. J.

1996-07-01

The clean α-Cu 0.82Al 0.18(100) surface has been investigated using low energy ion scattering. The surface structure was found to be similar to the structure of the Cu(100) surface. By measuring the first layer concentration of Al using He + and Ne + beams and standard calibration procedure, the α-Cu 0.82Al 0.18(100) surface was found to be slightly Al-rich. Analysis of multiple scattering of ions suggests that Al atoms do not form islands. It was also found that Al atoms sit higher than the Cu atoms on the surface. By comparison with computer simulations (SABRE and FAN2D), the buckling of Al was found to be 0.16 ± 0.07 Å. No reconstructions were observed on the surface by low energy ion scattering which is in agreement with previous LEED studies.

Surface analysis of anodized aluminum clamps from NASA-LDEF satellite

NASA Technical Reports Server (NTRS)

Grammer, H. L.; Wightman, J. P.; Young, Philip R.

1992-01-01

Surface analysis results of selected anodized aluminum clamps containing black (Z306) and white (A276) paints which received nearly six years of Low Earth Orbit (LEO) exposure on the Long Duration Exposure Facility are reported. Surface analytical techniques, including x-ray photoelectron spectroscopy (XPS), Auger electron spectroscopy (AES), and scanning electron microscopy/energy dispersive analysis by x-ray (SEM/EDAX), showed significant differences in the surface composition of these materials depending upon the position on the LDEF. Differences in the surface composition are attributed to varying amounts of atomic oxygen and vacuum ultraviolet radiation (VUV). Silicon containing compounds were the primary contaminant detected on the materials.

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

NASA Astrophysics Data System (ADS)

Pipkins, Kyle; Kleinschmit, Birgit; Wessolek, Gerd

2017-04-01

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

Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA)

National Institute of Standards and Technology Data Gateway

SRD 100 Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA) (PC database for purchase)   This database has been designed to facilitate quantitative interpretation of Auger-electron and X-ray photoelectron spectra and to improve the accuracy of quantitation in routine analysis. The database contains all physical data needed to perform quantitative interpretation of an electron spectrum for a thin-film specimen of given composition. A simulation module provides an estimate of peak intensities as well as the energy and angular distributions of the emitted electron flux.

Registration of cortical surfaces using sulcal landmarks for group analysis of MEG data☆

PubMed Central

Joshi, Anand A.; Shattuck, David W.; Thompson, Paul M.; Leahy, Richard M.

2010-01-01

We present a method to register individual cortical surfaces to a surface-based brain atlas or canonical template using labeled sulcal curves as landmark constraints. To map one cortex smoothly onto another, we minimize a thin-plate spline energy defined on the surface by solving the associated partial differential equations (PDEs). By using covariant derivatives in solving these PDEs, we compute the bending energy with respect to the intrinsic geometry of the 3D surface rather than evaluating it in the flattened metric of the 2D parameter space. This covariant approach greatly reduces the confounding effects of the surface parameterization on the resulting registration. PMID:20824115

Surface characterization of hydrogen charged and uncharged alpha-2 and gamma titanium aluminide alloys using AES and REELS

NASA Technical Reports Server (NTRS)

Shanabarger, M. R.

1990-01-01

The surfaces of selected uncharged and hydrogen charged alpha-2 and gamma titanium aluminide alloys with Nb additions were characterized by Auger electron (AES) and reflected electron energy loss (REELS) spectroscopy. The alloy surfaces were cleaned before analysis at room temperature by ion sputtering. The low energy (500 eV) ion sputtering process preferentially sputtered the surface concentration. The surface concentrations were determined by comparing AES data from the alloys with corresponding data from elemental references. No differences were observed in the Ti or Nb Auger spectra for the uncharged and hydrogen charged alloys, even though the alpha-2 alloy had 33.4 atomic percent dissolved hydrogen. Also, no differences were observed in the AES spectra when hydrogen was adsorbed from the gas phase. Bulk plasmon energy shifts were observed in all alloys. The energy shifts were induced either by dissolved hydrogen (alpha-2 alloy) or hydrogen adsorbed from the gas phase (alpha-2 and gamma alloys). The adsorption induced plasmon energy shifts were greatest for the gamma alloy and cp-Ti metal.

Aluminum work function: Effect of oxidation, mechanical scraping and ion bombardment

NASA Technical Reports Server (NTRS)

Vinet, P.; Lemogne, T.; Montes, H.

1985-01-01

Surface studies have been performed on aluminum polycrystalline surfaces which have been mechanically scraped. Such studies were initiated in order to understand surface effects occurring in tribological processes which involve rubbing surfaces and the effects of adsorption of oxygen. To characterize the surfaces, the following three different experimental approaches have been used: (1) X.P.S. (X-ray photoelectron spectroscopy), in order to check the cleanliness of the surfaces and follow the adsorption and oxidation kinetics; (2) Analysis of the work function changes by following the energy spectra of secondary electrons emitted under low energy electron bombardment; and (3) Analysis of photoemission intensities under U.V. excitation. The reference state being chosen to be the surface cleaned by ion bombardment and exposures to oxygen atmospheres have been shown to lower the work function of clean polycrystalline aluminum by 1.2 eV. The oxygen pressure is found to affect only the kinetics of these experiments. Mechanical scraping has been shown to induce a decrease ( 0.3 eV) in the work function, which could sharply modify the kinetics of adsorption on the surface.

Saddle-like topological surface states on the T T'X family of compounds (T , T' = Transition metal, X =Si , Ge)

NASA Astrophysics Data System (ADS)

Singh, Bahadur; Zhou, Xiaoting; Lin, Hsin; Bansil, Arun

2018-02-01

Topological nodal-line semimetals are exotic conductors that host symmetry-protected conducting nodal lines in their bulk electronic spectrum and nontrivial drumhead states on the surface. Based on first-principles calculations and an effective model analysis, we identify the presence of topological nodal-line semimetal states in the low crystalline symmetric T T'X family of compounds (T ,T' = transition metal, X = Si or Ge) in the absence of spin-orbit coupling (SOC). Taking ZrPtGe as an exemplar system, we show that owing to small lattice symmetry this material harbors a single nodal line on the ky=0 plane with large energy dispersion and unique drumhead surface state with a saddlelike energy dispersion. When the SOC is included, the nodal line gaps out and the system transitions to a strong topological insulator state with Z2=(1 ;000 ) . The topological surface state evolves from the drumhead surface state via the sharing of its saddlelike energy dispersion within the bulk energy gap. These features differ remarkably from those of the currently known topological surface states in topological insulators such as Bi2Se3 with Dirac-cone-like energy dispersions.

The influence of the fault zone width on land surface vibrations after the high-energy tremor in the "Rydułtowy-Anna" hard coal mine

NASA Astrophysics Data System (ADS)

Pilecka, Elżbieta; Szwarkowski, Dariusz

2018-04-01

In the article, a numerical analysis of the impact of the width of the fault zone on land surface tremors on the area of the "Rydułtowy - Anna" hard coal mine was performed. The analysis covered the dynamic impact of the actual seismic wave after the high-energy tremor of 7 June 2013. Vibrations on the land surface are a measure of the mining damage risk. It is particularly the horizontal components of land vibrations that are dangerous to buildings which is reflected in the Mining Scales of Intensity (GSI) of vibrations. The run of a seismic wave in the rock mass from the hypocenter to the area's surface depends on the lithology of the area and the presence of fault zones. The rock mass network cut by faults of various widths influences the amplitude of tremor reaching the area's surface. The analysis of the impact of the width of the fault zone was done for three alternatives.

Analysis of a static undulation on the surface of a thin dielectric liquid layer formed by dielectrophoresis forces

NASA Astrophysics Data System (ADS)

Brown, Carl V.; McHale, Glen; Mottram, Nigel J.

2011-07-01

A layer of insulating liquid of dielectric constant ɛOil and average thickness h- coats a flat surface at y = 0 at which a one-dimensional sinusoidal potential V(x ,0)=VOcos(πx /p) is applied. Dielectrophoresis forces create a static undulation (or "wrinkle") distortion h(x) of period p at the liquid/air interface. Analytical expressions have been derived for the electrostatic energy and the interfacial energy associated with the surface undulation when h(x)=h--(1/2)Acos(2πx /p) yielding a scaling relationship for A as a function of h-, p, VO, ɛOil and the surface tension. The analysis is valid as A/p → 0, and in this limit convergence with numerical simulation of the system is shown.

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy

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

Krajina, Brad A.; Kocherlakota, Lakshmi S.; Overney, René M., E-mail: roverney@u.washington.edu

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO{sub 2}) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS{sub 2}) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called “intrinsic friction analysis” (IFA) provided direct access to the Hamaker constants for HOPG and MoS{sub 2}, as well as the control sample, calcium fluoride (CaF{sub 2}). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with largermore » scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.« less

Stability analysis of nanoscale surface patterns in stressed solids

NASA Astrophysics Data System (ADS)

Kostyrko, Sergey A.; Shuvalov, Gleb M.

2018-05-01

Here, we use the theory of surface elasticity to extend the morphological instability analysis of stressed solids developed in the works of Asaro, Tiller, Grinfeld, Srolovitz and many others. Within the framework of Gurtin-Murdoch model, the surface phase is assumed to be a negligibly thin layer with the elastic properties which differ from those of the bulk material. We consider the mass transport mechanism driven by the variation of surface and bulk energy along undulated surface of stressed solid. The linearized surface evolution equation is derived in the case of plane strain conditions and describes the amplitude change of surface perturbations with time. A parametric analysis of this equation leads to the definition of critical conditions which depend on undulation wavelength, residual surface stress, applied loading, surface and bulk elastic constants and predict the surface morphological stability.

Modern Era Retrospective-analysis for Research and Applications (MERRA) Global Water and Energy Budgets

NASA Technical Reports Server (NTRS)

Bosilovich, Michael G.; Chen, Junye

2009-01-01

In the Summer of 2009, NASA's Modern Era Retrospective-analysis for Research and Applications (MERRA) will have completed 28 years of global satellite data analyses. Here, we characterize the global water and energy budgets of MERRA, compared with available observations and the latest reanalyses. In this analysis, the climatology of the global average components are studied as well as the separate land and ocean averages. In addition, the time series of the global averages are evaluated. For example, the global difference of precipitation and evaporation generally shows the influence of water vapor observations on the system. Since the observing systems change in time, especially remotely sensed observations of water, significant temporal variations can occur across the 28 year record. These then are also closely connected to changes in the atmospheric energy and water budgets. The net imbalance of the energy budget at the surface can be large and different signs for different reanalyses. In MERRA, the imbalance of energy at the surface tends to improve with time being the smallest during the most recent and abundant satellite observations.

Preliminary Analysis of an Oscillating Surge Wave Energy Converter with Controlled Geometry: Preprint

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

Tom, Nathan; Lawson, Michael; Yu, Yi-Hsiang

The aim of this paper is to present a novel wave energy converter device concept that is being developed at the National Renewable Energy Laboratory. The proposed concept combines an oscillating surge wave energy converter with active control surfaces. These active control surfaces allow for the device geometry to be altered, which leads to changes in the hydrodynamic properties. The device geometry will be controlled on a sea state time scale and combined with wave-to-wave power-take-off control to maximize power capture, increase capacity factor, and reduce design loads. The paper begins with a traditional linear frequency domain analysis of themore » device performance. Performance sensitivity to foil pitch angle, the number of activated foils, and foil cross section geometry is presented to illustrate the current design decisions; however, it is understood from previous studies that modeling of current oscillating wave energy converter designs requires the consideration of nonlinear hydrodynamics and viscous drag forces. In response, a nonlinear model is presented that highlights the shortcomings of the linear frequency domain analysis and increases the precision in predicted performance.« less

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

NASA Astrophysics Data System (ADS)

Irmak, A.

2009-12-01

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

Surface accuracy analysis and mathematical modeling of deployable large aperture elastic antenna reflectors

NASA Astrophysics Data System (ADS)

Coleman, Michael J.

One class of deployable large aperture antenna consists of thin light-weight parabolic reflectors. A reflector of this type is a deployable structure that consists of an inflatable elastic membrane that is supported about its perimeter by a set of elastic tendons and is subjected to a constant hydrostatic pressure. A design may not hold the parabolic shape to within a desired tolerance due to an elastic deformation of the surface, particularly near the rim. We can compute the equilibrium configuration of the reflector system using an optimization-based solution procedure that calculates the total system energy and determines a configuration of minimum energy. Analysis of the equilibrium configuration reveals the behavior of the reflector shape under various loading conditions. The pressure, film strain energy, tendon strain energy, and gravitational energy are all considered in this analysis. The surface accuracy of the antenna reflector is measured by an RMS calculation while the reflector phase error component of the efficiency is determined by computing the power density at boresight. Our error computation methods are tailored for the faceted surface of our model and they are more accurate for this particular problem than the commonly applied Ruze Equation. Previous analytical work on parabolic antennas focused on axisymmetric geometries and loads. Symmetric equilibria are not assumed in our analysis. In addition, this dissertation contains two principle original findings: (1) the typical supporting tendon system tends to flatten a parabolic reflector near its edge. We find that surface accuracy can be significantly improved by fixing the edge of the inflated reflector to a rigid structure; (2) for large membranes assembled from flat sheets of thin material, we demonstrate that the surface accuracy of the resulting inflated membrane reflector can be improved by altering the cutting pattern of the flat components. Our findings demonstrate that the proper choice of design parameters can increase the performance of inflatable antennas, opening up new antenna applications where higher resolution and greater sensitivity are desired. These include space applications involving high data rates and high bandwidths, such as lunar surface wireless local networks and orbiting relay satellites. A light-weight inflatable antenna is also an ideal component in aerostat, airship and free balloon systems that supports communication, surveillance and remote sensing applications.

First Principles Calculations of Transition Metal Binary Alloys: Phase Stability and Surface Effects

NASA Astrophysics Data System (ADS)

Aspera, Susan Meñez; Arevalo, Ryan Lacdao; Shimizu, Koji; Kishida, Ryo; Kojima, Kazuki; Linh, Nguyen Hoang; Nakanishi, Hiroshi; Kasai, Hideaki

2017-06-01

The phase stability and surface effects on binary transition metal nano-alloy systems were investigated using density functional theory-based first principles calculations. In this study, we evaluated the cohesive and alloying energies of six binary metal alloy bulk systems that sample each type of alloys according to miscibility, i.e., Au-Ag and Pd-Ag for the solid solution-type alloys (SS), Pd-Ir and Pd-Rh for the high-temperature solid solution-type alloys (HTSS), and Au-Ir and Ag-Rh for the phase-separation (PS)-type alloys. Our results and analysis show consistency with experimental observations on the type of materials in the bulk phase. Varying the lattice parameter was also shown to have an effect on the stability of the bulk mixed alloy system. It was observed, particularly for the PS- and HTSS-type materials, that mixing gains energy from the increasing lattice constant. We furthermore evaluated the surface effects, which is an important factor to consider for nanoparticle-sized alloys, through analysis of the (001) and (111) surface facets. We found that the stability of the surface depends on the optimization of atomic positions and segregation of atoms near/at the surface, particularly for the HTSS and the PS types of metal alloys. Furthermore, the increase in energy for mixing atoms at the interface of the atomic boundaries of PS- and HTSS-type materials is low enough to overcome by the gain in energy through entropy. These, therefore, are the main proponents for the possibility of mixing alloys near the surface.

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

USGS Publications Warehouse

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

1980-01-01

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

A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization

NASA Astrophysics Data System (ADS)

Hamprecht, Fred A.; Peter, Christine; Daura, Xavier; Thiel, Walter; van Gunsteren, Wilfred F.

2001-02-01

We propose an approach for summarizing the output of long simulations of complex systems, affording a rapid overview and interpretation. First, multidimensional scaling techniques are used in conjunction with dimension reduction methods to obtain a low-dimensional representation of the configuration space explored by the system. A nonparametric estimate of the density of states in this subspace is then obtained using kernel methods. The free energy surface is calculated from that density, and the configurations produced in the simulation are then clustered according to the topography of that surface, such that all configurations belonging to one local free energy minimum form one class. This topographical cluster analysis is performed using basin spanning trees which we introduce as subgraphs of Delaunay triangulations. Free energy surfaces obtained in dimensions lower than four can be visualized directly using iso-contours and -surfaces. Basin spanning trees also afford a glimpse of higher-dimensional topographies. The procedure is illustrated using molecular dynamics simulations on the reversible folding of peptide analoga. Finally, we emphasize the intimate relation of density estimation techniques to modern enhanced sampling algorithms.

Experimental Study and Fractal Analysis on the Anisotropic Performance of Explosively Welded Interfaces of 304 Stainless Steel/245 Carbon Steel

NASA Astrophysics Data System (ADS)

Fu, Yanshu; Qiu, Yaohui; Li, Yulong

2018-03-01

The mechanical anisotropy of an explosive welding composite plate made of 304 stainless steel/245 steel was studied through shear experiments performed on explosively welded wavy interfaces along several orientation angles. The results indicated that the strength and the fracture energy of samples significantly varied with the orientation angles. The fracture surfaces of all samples were observed using a scanning electron microscope and through three-dimensional structure microscopy. The periodic features of all the fracture surfaces were clearly shown in different fracture modes. The fractal dimension of the fracture surfaces was calculated based on the fractal geometry by the box-counting method in MATLAB. The cohesive element model was used to analyze the fracture energy according to the physical dependence of the fractal dimension on thermodynamic entropy and interface separation energy. The fracture energy was an exponential function of the fractal dimension value, which was in good agreement with the experimental results. All results were validated for effective use in the application of anisotropy analysis to the welded interface and structural optimization of explosively welded composite plates.

Experimental Study and Fractal Analysis on the Anisotropic Performance of Explosively Welded Interfaces of 304 Stainless Steel/245 Carbon Steel

NASA Astrophysics Data System (ADS)

Fu, Yanshu; Qiu, Yaohui; Li, Yulong

2018-05-01

The mechanical anisotropy of an explosive welding composite plate made of 304 stainless steel/245 steel was studied through shear experiments performed on explosively welded wavy interfaces along several orientation angles. The results indicated that the strength and the fracture energy of samples significantly varied with the orientation angles. The fracture surfaces of all samples were observed using a scanning electron microscope and through three-dimensional structure microscopy. The periodic features of all the fracture surfaces were clearly shown in different fracture modes. The fractal dimension of the fracture surfaces was calculated based on the fractal geometry by the box-counting method in MATLAB. The cohesive element model was used to analyze the fracture energy according to the physical dependence of the fractal dimension on thermodynamic entropy and interface separation energy. The fracture energy was an exponential function of the fractal dimension value, which was in good agreement with the experimental results. All results were validated for effective use in the application of anisotropy analysis to the welded interface and structural optimization of explosively welded composite plates.

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

NASA Technical Reports Server (NTRS)

Wilhelm, H. E.

1974-01-01

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

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

NASA Astrophysics Data System (ADS)

Berkovich, Ronen; Klafter, Joseph; Urbakh, Michael

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

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

NASA Astrophysics Data System (ADS)

Cai, M.

2015-12-01

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

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

NASA Astrophysics Data System (ADS)

Meng, Qingyong; Meyer, Hans-Dieter

2017-05-01

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

Toward 10 meV electron energy-loss spectroscopy resolution for plasmonics.

PubMed

Bellido, Edson P; Rossouw, David; Botton, Gianluigi A

2014-06-01

Energy resolution is one of the most important parameters in electron energy-loss spectroscopy. This is especially true for measurement of surface plasmon resonances, where high-energy resolution is crucial for resolving individual resonance peaks, in particular close to the zero-loss peak. In this work, we improve the energy resolution of electron energy-loss spectra of surface plasmon resonances, acquired with a monochromated beam in a scanning transmission electron microscope, by the use of the Richardson-Lucy deconvolution algorithm. We test the performance of the algorithm in a simulated spectrum and then apply it to experimental energy-loss spectra of a lithographically patterned silver nanorod. By reduction of the point spread function of the spectrum, we are able to identify low-energy surface plasmon peaks in spectra, more localized features, and higher contrast in surface plasmon energy-filtered maps. Thanks to the combination of a monochromated beam and the Richardson-Lucy algorithm, we improve the effective resolution down to 30 meV, and evidence of success up to 10 meV resolution for losses below 1 eV. We also propose, implement, and test two methods to limit the number of iterations in the algorithm. The first method is based on noise measurement and analysis, while in the second we monitor the change of slope in the deconvolved spectrum.

Automated calculation of surface energy fluxes with high-frequency lake buoy data

USGS Publications Warehouse

Woolway, R. Iestyn; Jones, Ian D; Hamilton, David P.; Maberly, Stephen C; Muroaka, Kohji; Read, Jordan S.; Smyth, Robyn L; Winslow, Luke A.

2015-01-01

Lake Heat Flux Analyzer is a program used for calculating the surface energy fluxes in lakes according to established literature methodologies. The program was developed in MATLAB for the rapid analysis of high-frequency data from instrumented lake buoys in support of the emerging field of aquatic sensor network science. To calculate the surface energy fluxes, the program requires a number of input variables, such as air and water temperature, relative humidity, wind speed, and short-wave radiation. Available outputs for Lake Heat Flux Analyzer include the surface fluxes of momentum, sensible heat and latent heat and their corresponding transfer coefficients, incoming and outgoing long-wave radiation. Lake Heat Flux Analyzer is open source and can be used to process data from multiple lakes rapidly. It provides a means of calculating the surface fluxes using a consistent method, thereby facilitating global comparisons of high-frequency data from lake buoys.

A new fractional snow-covered area parameterization for the Community Land Model and its effect on the surface energy balance

NASA Astrophysics Data System (ADS)

Swenson, S. C.; Lawrence, D. M.

2011-11-01

One function of the Community Land Model (CLM4) is the determination of surface albedo in the Community Earth System Model (CESM1). Because the typical spatial scales of CESM1 simulations are large compared to the scales of variability of surface properties such as snow cover and vegetation, unresolved surface heterogeneity is parameterized. Fractional snow-covered area, or snow-covered fraction (SCF), within a CLM4 grid cell is parameterized as a function of grid cell mean snow depth and snow density. This parameterization is based on an analysis of monthly averaged SCF and snow depth that showed a seasonal shift in the snow depth-SCF relationship. In this paper, we show that this shift is an artifact of the monthly sampling and that the current parameterization does not reflect the relationship observed between snow depth and SCF at the daily time scale. We demonstrate that the snow depth analysis used in the original study exhibits a bias toward early melt when compared to satellite-observed SCF. This bias results in a tendency to overestimate SCF as a function of snow depth. Using a more consistent, higher spatial and temporal resolution snow depth analysis reveals a clear hysteresis between snow accumulation and melt seasons. Here, a new SCF parameterization based on snow water equivalent is developed to capture the observed seasonal snow depth-SCF evolution. The effects of the new SCF parameterization on the surface energy budget are described. In CLM4, surface energy fluxes are calculated assuming a uniform snow cover. To more realistically simulate environments having patchy snow cover, we modify the model by computing the surface fluxes separately for snow-free and snow-covered fractions of a grid cell. In this configuration, the form of the parameterized snow depth-SCF relationship is shown to greatly affect the surface energy budget. The direct exposure of the snow-free surfaces to the atmosphere leads to greater heat loss from the ground during autumn and greater heat gain during spring. The net effect is to reduce annual mean soil temperatures by up to 3°C in snow-affected regions.

A new fractional snow-covered area parameterization for the Community Land Model and its effect on the surface energy balance

NASA Astrophysics Data System (ADS)

Swenson, S. C.; Lawrence, D. M.

2012-11-01

One function of the Community Land Model (CLM4) is the determination of surface albedo in the Community Earth System Model (CESM1). Because the typical spatial scales of CESM1 simulations are large compared to the scales of variability of surface properties such as snow cover and vegetation, unresolved surface heterogeneity is parameterized. Fractional snow-covered area, or snow-covered fraction (SCF), within a CLM4 grid cell is parameterized as a function of grid cell mean snow depth and snow density. This parameterization is based on an analysis of monthly averaged SCF and snow depth that showed a seasonal shift in the snow depth-SCF relationship. In this paper, we show that this shift is an artifact of the monthly sampling and that the current parameterization does not reflect the relationship observed between snow depth and SCF at the daily time scale. We demonstrate that the snow depth analysis used in the original study exhibits a bias toward early melt when compared to satellite-observed SCF. This bias results in a tendency to overestimate SCF as a function of snow depth. Using a more consistent, higher spatial and temporal resolution snow depth analysis reveals a clear hysteresis between snow accumulation and melt seasons. Here, a new SCF parameterization based on snow water equivalent is developed to capture the observed seasonal snow depth-SCF evolution. The effects of the new SCF parameterization on the surface energy budget are described. In CLM4, surface energy fluxes are calculated assuming a uniform snow cover. To more realistically simulate environments having patchy snow cover, we modify the model by computing the surface fluxes separately for snow-free and snow-covered fractions of a grid cell. In this configuration, the form of the parameterized snow depth-SCF relationship is shown to greatly affect the surface energy budget. The direct exposure of the snow-free surfaces to the atmosphere leads to greater heat loss from the ground during autumn and greater heat gain during spring. The net effect is to reduce annual mean soil temperatures by up to 3°C in snow-affected regions.

Development progress of the Materials Analysis and Particle Probe

NASA Astrophysics Data System (ADS)

Lucia, M.; Kaita, R.; Majeski, R.; Bedoya, F.; Allain, J. P.; Boyle, D. P.; Schmitt, J. C.; Onge, D. A. St.

2014-11-01

The Materials Analysis and Particle Probe (MAPP) is a compact in vacuo surface science diagnostic, designed to provide in situ surface characterization of plasma facing components in a tokamak environment. MAPP has been implemented for operation on the Lithium Tokamak Experiment at Princeton Plasma Physics Laboratory (PPPL), where all control and analysis systems are currently under development for full remote operation. Control systems include vacuum management, instrument power, and translational/rotational probe drive. Analysis systems include onboard Langmuir probes and all components required for x-ray photoelectron spectroscopy, low-energy ion scattering spectroscopy, direct recoil spectroscopy, and thermal desorption spectroscopy surface analysis techniques.

Development progress of the Materials Analysis and Particle Probe.

PubMed

Lucia, M; Kaita, R; Majeski, R; Bedoya, F; Allain, J P; Boyle, D P; Schmitt, J C; Onge, D A St

2014-11-01

The Materials Analysis and Particle Probe (MAPP) is a compact in vacuo surface science diagnostic, designed to provide in situ surface characterization of plasma facing components in a tokamak environment. MAPP has been implemented for operation on the Lithium Tokamak Experiment at Princeton Plasma Physics Laboratory (PPPL), where all control and analysis systems are currently under development for full remote operation. Control systems include vacuum management, instrument power, and translational/rotational probe drive. Analysis systems include onboard Langmuir probes and all components required for x-ray photoelectron spectroscopy, low-energy ion scattering spectroscopy, direct recoil spectroscopy, and thermal desorption spectroscopy surface analysis techniques.

Nonlinear oscillations of inviscid free drops

NASA Technical Reports Server (NTRS)

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

1991-01-01

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

The variation in surface morphology and hardness of human deciduous teeth samples after laser irradiation

NASA Astrophysics Data System (ADS)

Khalid, Arooj; Bashir, Shazia; Akram, Mahreen; Salman Ahmed, Qazi

2017-11-01

The variation in surface morphology and hardness of human deciduous teeth samples has been investigated after laser irradiation at different wavelengths and energies. Nd:YAG was employed as a source of irradiation for IR (1064 nm) and visible (532 nm) radiation, whereas an excimer laser was used as the source of UV (248 nm) radiation. Scanning electron microscope (SEM) analysis was carried out to reveal the surface morphological evolution of teeth samples. Vickers microhardness tester was employed to investigate the modifications in the hardness of the laser-treated samples. It is observed from SEM analysis that IR wavelength is responsible for ablation of collagen matrix and intertubular dentine. For visible radiation, the ablation of collagen along with hydroxypatite is observed. With UV radiation, the ablation of peritubular dentine is dominant and is responsible for the sealing of tubules. The decrease in hardness at lower energy for both wavelengths is due to the evaporation of carbon content. With increasing energy, evaporation of water along with carbon content, and resolidification and re-organization of inorganic content causes the increase in hardness of the treated dentine. SEM as well as microhardness analyses reveal that laser wavelengths and energy of laser radiation significantly influence the surface morphology and hardness of samples.

High-resolution Auger-electron spectroscopy induced by positron annihilation on Fe, Ni, Cu, Zn, Pd, and Au

NASA Astrophysics Data System (ADS)

Hugenschmidt, C.; Mayer, J.; Schreckenbach, K.

2010-04-01

Positron annihilation induced Auger electron spectroscopy (PAES) enables almost background free, non-destructive surface analysis with high surface selectivity. The Auger-spectrometer at the high intense positron source NEPOMUC now allows to record positron annihilation induced Auger spectra within a short data acquisition time of 10-80 minutes. With a new hemispherical electron energy analyzer and due to the exceptional peak to noise ratio, we succeeded to measure Auger-transitions such as the M2,3V V double peak of nickel with high energy resolution. The relative Auger-electron intensities are obtained by the analysis of the recorded positron annihilation induced Auger spectra for the surfaces of Fe, Ni, Cu, Pd and Au. It is demonstrated, that high-resolution PAES allows to determine experimentally the relative surface core annihilation probability of various atomic levels.

Analysis of hydrogen adsorption and surface binding configuration on tungsten using direct recoil spectrometry

DOE PAGES

Kolasinski, R. D.; Hammond, K. D.; Whaley, J. A.; ...

2014-12-03

In our work, we apply low energy ion beam analysis to examine directly how the adsorbed hydrogen concentration and binding configuration on W(1 0 0) depend on temperature. We exposed the tungsten surface to fluxes of both atomic and molecular H and D. We then probed the H isotopes adsorbed along different crystal directions using 1–2 keV Ne + ions. At saturation coverage, H occupies two-fold bridge sites on W(1 0 0) at 25 °C. Moreover, the H coverage dramatically changes the behavior of channeled ions, as does reconstruction of the surface W atoms. For the exposure conditions examined here,more » we find that surface sites remain populated with H until the surface temperature reaches 200 °C. Then, we observe H rapidly desorbing until only a residual concentration remains at 450 °C. Development of an efficient atomistic model that accurately reproduces the experimental ion energy spectra and azimuthal variation of recoiled H is underway.« less

Investigation of novel sol-gel hydrophobic surfaces for desorption electrospray ionization-mass spectrometry analysis.

PubMed

Penna, Andrea; Elviri, Lisa; Careri, Maria; Mangia, Alessandro; Predieri, Giovanni

2011-05-01

Sol-gel-based materials were synthesized, characterized and finally tested as solid supports for desorption electrospray ionization-mass spectrometry (DESI-MS) analysis of a mixture of compounds of different polarity. Films with thickness in the 2-4 μm range were obtained by a dip-coating process using tetraethoxysilane (TEOS) and octyltriethoxysilane (OTES) as sol-gel precursors. Three types of surface with different hydrophobic character were obtained by varying the TEOS/OTES ratio in the sol-gel mixture. Each coating was characterized by atomic force microscopy investigations, gaining insight into homogeneity, smoothness and thickness of the obtained films. To study hydrophobicity of each surface, surface free energy measurements were performed. Different DESI-MS responses were observed when different solvent mixture deposition procedures and solvent spray compositions were investigated. Results were finally compared to those obtained by using commercial polytetrafluoroethylene-coated slides. It was found that surface free energy plays an important role in the desorption/ionization process as a function of the polarity of analytes.

A fundamental approach to the sticking of insect residues to aircraft wings

NASA Technical Reports Server (NTRS)

Yi, O.; Eiss, N. S.; Wightman, J. P.

1988-01-01

The aircraft industry is concerned with the increase of drag on planes due to the sticking of insects on critical airfoil areas. The objectives of the present study were to investigate the effects of surface energy and elasticity on the number of insects sticking onto the polymer coatings on a modified aircraft wing and to determine the mechanism by which insects stick onto surfaces during high velocity impact. Analyses including scanning electron microscopy, electron spectroscopy for chemical analysis and contact angle measurements of uncoated and polymer coated aluminum surfaces were performed. A direct relation between the number of insects sticking on a sample and its surface energy was obtained. Since the sticky liquid from a burst open insect will not spread on the low energy surface, it will ball up providing poor adhesion between the insect debris and the surface. The incoming air flow can easily blow off the insect debris and thus reducing the number of insects that remain stuck on the surface. Also a direct relation between the number of insect sticking onto a surface and their modulus of elasticity was obtained.

a Study of the Tungsten (001) Surface Using Low Energy Electron Diffraction and Other Electron Spectroscopies.

NASA Astrophysics Data System (ADS)

Kalceff, Marion Anne Stevens

The properties of the clean Tungsten (001) surfaces (both (1 x 1) and reconstructed (SQRT.(2 x SQRT.(2)R45(DEGREES) phases) and the effects of the common absorbates Hydrogen and Oxygen have been investigated using the techniques of Low Energy Electron Diffraction, Auger Electron Spectroscopy and Characteristic Electron Energy Loss Spectroscopy. The origins of features observed in Characteristic Energy Loss Spectra, very low energy (<10 eV) Secondary Electron Emission spectra and low energy (<40 eV) Auger spectra, are deduced and compared with recent relevant independently obtained theoretical data and with other, sometimes conflicting, analyses. The use of these spectroscopies as monitors of surface cleanliness is evaluated. In particular a previously unreported emission, observed during Oxygen adsorption, is attributed to an Auger transition involving the Oxygen 2s and 2p adsorbate levels. Experimental conventional LEED and improved resolution very low energy intensity versus energy spectra are compared with Dynamical spectra, calculated using the program package of M. A. Van Hove and S. Y. Tong or calculated by R. O. Jones using a previously determined saturated image barrier, within a spin dependent scattering model, respectively. Structural information about the clean (1 x 1), clean reconstructed (SQRT.(2 x SQRT.(2)R45(DEGREES) and Hydrogen saturated (1 x 1)-H surfaces have been obtained via visual comparison or R factor (E. Zanazzi and F. Jona) analysis of the conventional data. The conventional methods of LEED Intensity data collection are assessed and procedures to improve experimental reproducibility are proposed. From the analysis of the improved resolution data, and with reference to the corresponding set of very low energy electron reflection data also obtained for comparison, conclusions are made about the origins of fine structure observed in the experimental profiles and about the W(001) surface order before and after the temperature dependent reconstruction and during Hydrogen adsorption. Further information about the clean W(001)-(SQRT.(2 x SQRT.(2)R45(DEGREES) surface, including the clean surface transition temperature, the mode of reconstruction, and structural information is determined from the analyses of the LEED intensity pattern and temperature dependence. In particular it is found that the reconstruction involves both vertical and horizontal components of atomic displacement and is dependent upon the surface topography and defect structure. All results are evaluated in comparison with other relevant independent experimental or theoretical analyses, where possible.

Evaluation of surface energy and radiation balance systems for FIFE

NASA Technical Reports Server (NTRS)

Fritschen, Leo J.; Qian, Ping

1988-01-01

The energy balance and radiation balance components were determined at six sites during the First International Satellite Land Surface Climatology Project Field Experiment (FIFE) conducted south of Manhattan, Kansas during the summer of 1987. The objectives were: to determine the effect of slope and aspect, throughout a growing season, on the magnitude of the surface energy balance fluxes as determined by the Energy Balance Method (EBM); to investigate the calculation of the soil heat flux density at the surface as calculated from the heat capacity and the thermal conductivity equations; and to evaluate the performance of the Surface Energy and Radiation Balance System (SERBS). A total of 17 variables were monitored at each site. They included net, solar (up and down), total hemispherical (up and down), and diffuse radiation, soil temperature and heat flux density, air and wet bulb temperature gradients, wind speed and direction, and precipitation. A preliminary analysis of the data, for the season, indicate that variables including net radiation, air temperature, vapor pressure, and wind speed were quite similar at the sites even though the sites were as much as 16 km apart and represented four cardinal slopes and the top of a ridge.

Preparation of clean surfaces and Se vacancy formation in Bi2Se3 by ion bombardment and annealing

NASA Astrophysics Data System (ADS)

Zhou, Weimin; Zhu, Haoshan; Valles, Connie M.; Yarmoff, Jory A.

2017-08-01

Bismuth Selenide (Bi2Se3) is a topological insulator (TI) with a structure consisting of stacked quintuple layers. Single crystal surfaces are commonly prepared by mechanical cleaving. This work explores the use of low energy Ar+ ion bombardment and annealing (IBA) as an alternative method to produce reproducible and stable Bi2Se3 surfaces under ultra-high vacuum (UHV). It is found that a clean and well-ordered surface can be prepared by a single cycle of 1 keV Ar+ ion bombardment and 30 min of annealing. Low energy electron diffraction (LEED) and detailed low energy ion scattering (LEIS) measurements show no differences between IBA-prepared surfaces and those prepared by in situ cleaving in UHV. Analysis of the LEED patterns shows that the optimal annealing temperature is 450 °C. Angular LEIS scans reveal the formation of surface Se vacancies when the annealing temperature exceeds 520 °C.

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

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

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

2014-04-15

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

Conjugate Analysis of Two-Dimensional Ablation and Pyrolysis in Rocket Nozzles

NASA Astrophysics Data System (ADS)

Cross, Peter G.

The development of a methodology and computational framework for performing conjugate analyses of transient, two-dimensional ablation of pyrolyzing materials in rocket nozzle applications is presented. This new engineering methodology comprehensively incorporates fluid-thermal-chemical processes relevant to nozzles and other high temperature components, making it possible, for the first time, to rigorously capture the strong interactions and interdependencies that exist between the reacting flowfield and the ablating material. By basing thermal protection system engineering more firmly on first principles, improved analysis accuracy can be achieved. The computational framework developed in this work couples a multi-species, reacting flow solver to a two-dimensional material response solver. New capabilities are added to the flow solver in order to be able to model unique aspects of the flow through solid rocket nozzles. The material response solver is also enhanced with new features that enable full modeling of pyrolyzing, anisotropic materials with a true two-dimensional treatment of the porous flow of the pyrolysis gases. Verification and validation studies demonstrating correct implementation of these new models in the flow and material response solvers are also presented. Five different treatments of the surface energy balance at the ablating wall, with increasing levels of fidelity, are investigated. The Integrated Equilibrium Surface Chemistry (IESC) treatment computes the surface energy balance and recession rate directly from the diffusive fluxes at the ablating wall, without making transport coefficient or unity Lewis number assumptions, or requiring pre-computed surface thermochemistry tables. This method provides the highest level of fidelity, and can inherently account for the effects that recession, wall temperature, blowing, and the presence of ablation product species in the boundary layer have on the flowfield and ablation response. Multiple decoupled and conjugate ablation analysis studies for the HIPPO nozzle test case are presented. Results from decoupled simulations show sensitivity to the wall temperature profile used within the flow solver, indicating the need for conjugate analyses. Conjugate simulations show that the thermal response of the nozzle is relatively insensitive to the choice of the surface energy balance treatment. However, the surface energy balance treatment is found to strongly affect the surface recession predictions. Out of all the methods considered, the IESC treatment produces surface recession predictions with the best agreement to experimental data. These results show that the increased fidelity provided by the proposed conjugate ablation modeling methodology produces improved analysis accuracy, as desired.

Advanced capabilities and applications of a sputter-RBS system

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

Brijs, B.; Deleu, J.; Beyer, G.

1999-06-10

In previous experiments, sputter-RBS{sup 1} has proven to be an ideal tool to study the interaction of low energy ions. This contribution employs the same methodology to identify surface contamination induced during sputtering and to the determine absolute sputter yields. In the first experiment ERDA analysis was used to study the evolution of Hydrogen contamination during sputter-RBS experiments. Since the determination of Hydrogen concentration in very thin near surface layers is frequently limited by the presence of a strong surface peak of Hydrogen originating from adsorbed contamination of the residual vacuum, removal of this contamination would increase the sensitivity formore » Hydrogen detection in the near sub surface drastically. Therefore low energy (12 keV) Argon sputtering was used to remove the Hydrogen surface peak. However enhanced Hydrogen adsorption was observed related to the Ar dose. This experiment shows that severe vacuum conditions and the use of high current densities/sputter yields are a prerequisite for an efficient detection of Hydrogen in the near surface layers. In the second experiment, an attempt was made to determine the sputter yield of Cu during low energy (12 keV) Oxygen bombardment. In order to determine the accumulated dose of the low energy ion beam, a separate Faraday cup in combination with a remote controlled current have been added to the existing sputter-RBS set-up. Alternating sputtering and RBS analysis seem to be an adequate tool for the determination of the absolute sputter yield of Cu and this as well in the as under steady state conditions.« less

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.

Low-energy electron diffraction study of Si(111)-(√3x √3)R30∘ -B

NASA Astrophysics Data System (ADS)

Marino, K. E.; Huang, Y. T.; Diehl, R. D.; Tu, Weison; Mulugeta, Daniel; Snijders, P. C.; Weitering, H. H.

2014-03-01

Metal-semiconductor interfaces are important for the function and manufacture of advanced electronics, such as those used in computers, tablets and phones. They also exhibit many interesting physical phenomena that are interesting from a fundamental point of view, including exotic phases and phase transitions. This study involves the analysis and modeling of the surface structure of a thin film of boron on the Si(111) surface. The addition of metal atoms to the surface of Si(111) simplifies its structure by removing a ``rippling'' that is present on the clean surface. The low-energy electron diffraction (LEED) data were measured at a surface temperature of 80 K at ORNL. The LEED analysis utilized the SATLEED analysis programs. The results are similar to those obtained in an earlier LEED study for this interface, but the precision is higher due to the larger dataset employed., The results of this study will be compared to other studies of this and similar systems. We acknowledge the Eberly College of Science for funding this project. González, Guo, Ortega, Flores, Weitering. Phys. Rev. Lett. 102, 115501 (2009)

Surface water sampling and analysis plan for environmental monitoring in Waste Area Grouping 6 at Oak Ridge National Laboratory, Oak Ridge, Tennessee. Environmental Restoration Program

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

Not Available

1994-06-01

This Sampling and Analysis Plan addresses surface water monitoring, sampling, and analysis activities that will be conducted in support of the Environmental Monitoring Plan for Waste Area Grouping (WAG) 6. WAG 6 is a shallow-burial land disposal facility for low-level radioactive waste at the Oak Ridge National Laboratory, a research facility owned by the US Department of Energy and managed by Martin Marietta Energy Systems, Inc. Surface water monitoring will be conducted at nine sites within WAG 6. Activities to be conducted will include the installation, inspection, and maintenance of automatic flow-monitoring and sampling equipment and manual collection of variousmore » water and sediment samples. The samples will be analyzed for various organic, inorganic, and radiological parameters. The information derived from the surface water monitoring, sampling, and analysis will aid in evaluating risk associated with contaminants migrating off-WAG, and will be used in calculations to establish relationships between contaminant concentration (C) and flow (Q). The C-Q relationship will be used in calculating the cumulative risk associated with the off-WAG migration of contaminants.« less

Porous Organic Nanolayers for Coating of Solid-state Devices

PubMed Central

2011-01-01

Background Highly hydrophobic surfaces can have very low surface energy and such low surface energy biological interfaces can be obtained using fluorinated coatings on surfaces. Deposition of biocompatible organic films on solid-state surfaces is attained with techniques like plasma polymerization, biomineralization and chemical vapor deposition. All these require special equipment or harsh chemicals. This paper presents a simple vapor-phase approach to directly coat solid-state surfaces with biocompatible films without any harsh chemical or plasma treatment. Hydrophilic and hydrophobic monomers were used for reaction and deposition of nanolayer films. The monomers were characterized and showed a very consistent coating of 3D micropore structures. Results The coating showed nano-textured surface morphology which can aid cell growth and provide rich molecular functionalization. The surface properties of the obtained film were regulated by varying monomer concentrations, reaction time and the vacuum pressure in a simple reaction chamber. Films were characterized by contact angle analysis for surface energy and with profilometer to measure the thickness. Fourier Transform Infrared Spectroscopy (FTIR) analysis revealed the chemical composition of the coated films. Variations in the FTIR results with respect to different concentrations of monomers showed the chemical composition of the resulting films. Conclusion The presented approach of vapor-phase coating of solid-state structures is important and applicable in many areas of bio-nano interface development. The exposure of coatings to the solutions of different pH showed the stability of the coatings in chemical surroundings. The organic nanocoating of films can be used in bio-implants and many medical devices. PMID:21569579

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

PubMed

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

2018-04-10

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

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

DOE PAGES

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

2018-03-15

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

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

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

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

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

Preliminary Analysis of a Submerged Wave Energy Device

NASA Astrophysics Data System (ADS)

Wagner, J. R.; Wagner, J. J.; Hayatdavoodi, M.; Ertekin, R. C.

2016-02-01

Preliminary analysis of a submerged wave energy harvesting device is presented. The device is composed of a thin, horizontally submerged plate that is restricted to heave oscillations under the influence of surface waves. The submerged plate is oscillating, and it can be attached to a fixed rotor, or a piston, to harvest the wave energy. A fully submerged wave energy converter is preferred over a surface energy convertor due to its durability and less visual and physical distractions it presents. In this study, the device is subject to nonlinear shallow-water waves. Wave loads on the submerged oscillating plate are obtained via the Level I Green-Naghdi equations. The unsteady motion of the plate is obtained by solving the nonlinear equations of motion. The results are obtained for a range of waves with varying heights and periods. The amplitude and period of plate oscillations are analyzed as functions of the wave parameters and plate width. Particular attention is given to the selection of the site of desired wave field. Initial estimation on the amount of energy extraction from the device, located near shore at a given site, is provided.

Scanning electron microscope/energy dispersive x ray analysis of impact residues in LDEF tray clamps

NASA Technical Reports Server (NTRS)

Bernhard, Ronald P.; Durin, Christian; Zolensky, Michael E.

1993-01-01

Detailed optical scanning of tray clamps is being conducted in the Facility for the Optical Inspection of Large Surfaces at JSC to locate and document impacts as small as 40 microns in diameter. Residues from selected impacts are then being characterized by Scanning Electron Microscopy/Energy Dispersive X-ray Analysis at CNES. Results from this analysis will be the initial step to classifying projectile residues into specific sources.

INTERFRAGMENTARY SURFACE AREA AS AN INDEX OF COMMINUTION SEVERITY IN CORTICAL BONE IMPACT

PubMed Central

Beardsley, Christina L.; Anderson, Donald D.; Marsh, J. Lawrence; Brown, Thomas D.

2008-01-01

Summary A monotonic relationship is expected between energy absorption and fracture surface area generation for brittle solids, based on fracture mechanics principles. It was hypothesized that this relationship is demonstrable in bone, to the point that on a continuous scale, comminuted fractures created with specific levels of energy delivery could be discriminated from one another. Using bovine cortical bone segments in conjunction with digital image analysis of CT fracture data, the surface area freed by controlled impact fracture events was measured. The results demonstrated a statistically significant (p<0.0001) difference in measured de novo surface area between three specimen groups, over a range of input energies from 0.423 to 0.702 J/g. Local material properties were also incorporated into these measurements via CT Hounsfield intensities. This study confirms that comminution severity of bone fractures can indeed be measured on a continuous scale, based on energy absorption. This lays a foundation for similar assessments in human injuries. PMID:15885492

Urban pavement surface temperature. Comparison of numerical and statistical approach

NASA Astrophysics Data System (ADS)

Marchetti, Mario; Khalifa, Abderrahmen; Bues, Michel; Bouilloud, Ludovic; Martin, Eric; Chancibaut, Katia

2015-04-01

The forecast of pavement surface temperature is very specific in the context of urban winter maintenance. to manage snow plowing and salting of roads. Such forecast mainly relies on numerical models based on a description of the energy balance between the atmosphere, the buildings and the pavement, with a canyon configuration. Nevertheless, there is a specific need in the physical description and the numerical implementation of the traffic in the energy flux balance. This traffic was originally considered as a constant. Many changes were performed in a numerical model to describe as accurately as possible the traffic effects on this urban energy balance, such as tires friction, pavement-air exchange coefficient, and infrared flux neat balance. Some experiments based on infrared thermography and radiometry were then conducted to quantify the effect fo traffic on urban pavement surface. Based on meteorological data, corresponding pavement temperature forecast were calculated and were compared with fiels measurements. Results indicated a good agreement between the forecast from the numerical model based on this energy balance approach. A complementary forecast approach based on principal component analysis (PCA) and partial least-square regression (PLS) was also developed, with data from thermal mapping usng infrared radiometry. The forecast of pavement surface temperature with air temperature was obtained in the specific case of urban configurtation, and considering traffic into measurements used for the statistical analysis. A comparison between results from the numerical model based on energy balance, and PCA/PLS was then conducted, indicating the advantages and limits of each approach.

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

PubMed

Liu, Jing; Zhang, Hai-Bo

2014-12-01

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

Preparing Al-Mg Substrate for Thermal Spraying: Evaluation of Surface State After Different Pretreatments

NASA Astrophysics Data System (ADS)

Lukauskaitė, R.; Valiulis, A. V.; Černašėjus, O.; Škamat, J.; Rębiś, J. A.

2016-08-01

The article deals with the pretreatment technique for preparing the surface of aluminum alloy EN AW 5754 before thermal spray. The surface after different pretreatments, including degreasing with acetone, chemical etching with acidic and alkali solutions, grit-blasting, cathodic cleaning, and some combinations of these techniques, has been studied. The investigation of pre-treated surfaces covered the topographical study (using scanning electron microscopy, atomic force microscopy, and 3D profilometry), the chemical analysis by x-ray photoelectron spectroscopy, the evaluation of surface wettability (sessile drop method), and the assessment of surface free energy. Compared with all the techniques used in present work, the cathodic cleaning and its combination with grit-blasting provide the most preferable chemistry of the surface. Due to the absence of hydroxides at the surface and, possible, due to the diffusion of magnesium to the surface of substrate, the surface wettability and the surface free energy have been significantly improved. No direct correlation between the surface topography and the surface wettability has been established.

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

Flocculation of deformable emulsion droplets. 2: Interaction energy

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

Petsev, D.N.; Denkov, N.D.; Kralchevsky, P.A.

1995-12-01

The effect of different factors (drop radius, interfacial tension, Hamaker constant, electrolyte, micellar concentrations, etc.) on the interaction energy of emulsion droplets is studied theoretically. It is demonstrated that the deformation of the colliding droplets considerably affects the interaction energy. The contributions of the electrostatic, van der Waals, depletion, steric, and oscillatory surface forces, as well as for the surface stretching and bending energies, are estimated and discussed. The calculations show that the droplets interact as nondeformed spheres when the attractive interactions are weak. At stronger attractions an equilibrium plane parallel film is formed between the droplets, corresponding to minimummore » interaction energy of the system. For droplets in concentrated micellar surfactant solutions the oscillatory surface forces become operative and one can observe several minima of the energy surface,each corresponding to a metastable state with a different number of micellar layers inside the film formed between the droplets. The present theoretical analysis can find applications in predicting the behavior and stability of miniemulsions (containing micrometer and submicrometer droplets), as well as in interpretation of data obtained by light scattering, phase behavior, rheological and osmotic pressure measurements, etc.« less

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.

Structure analysis of the single-domain Si(111)4 × 1-In surface by μ-probe Auger electron diffraction and μ-probe reflection high energy electron diffraction

NASA Astrophysics Data System (ADS)

Nakamura, N.; Anno, K.; Kono, S.

1991-10-01

A single-domain Si(111)4 × 1-In surface has been studied by μ-probe reflection high-energy electron diffraction (RHEED) to elucidate the symmetry of the 4 × 1 surface. Azimuthal diffraction patterns of In MNN Auger electron have been obtained by a μ-probe Auger electron diffraction (AED) apparatus from the single-domain Si(111)4 × 1-In surface. On the basis of information from scanning tunneling microscopy [J. Microsc. 152 (1988) 727] and under the assumption that the 4 × 1 surface is composed of In-overlayers, the μ-probe AED patterns were kinematically analyzed to reach a concrete model of indium arrangement.

Insulator Surface Charge as a Function of Pressure: Theory and Simulation

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Mucciolo, Eduardo; Hintze, Paul

2005-01-01

A two-phase equilibrium model was developed to explain the discontinuous surface charge decay versus atmospheric pressure of insulators that had been charged triboelectrically. The two-phase model is an electrostatic form of the Langmuir Isotherm for ions adsorbed on a surface in equilibrium with ions in the gas phase. In this paper, the model was extended to account for vibrational states of the adsorbed surface ions via the vibrational partition function. An analysis is performed that rules out Paschen discharge as the cause of the discharge observed. Also, a numerical simulation is performed using NWChem to calculate the adsorption energies of ions on insulator surfaces for comparison to curve fit adsorption energies developed from the model and experimental data.

All-particle cosmic ray energy spectrum measured with 26 IceTop stations

NASA Astrophysics Data System (ADS)

Abbasi, R.; Abdou, Y.; Abu-Zayyad, T.; Ackermann, M.; Adams, J.; Aguilar, J. A.; Ahlers, M.; Altmann, D.; Andeen, K.; Auffenberg, J.; Bai, X.; Baker, M.; Barwick, S. W.; Baum, V.; Bay, R.; Bazo Alba, J. L.; Beattie, K.; Beatty, J. J.; Bechet, S.; Becker, J. K.; Becker, K.-H.; Bell, M.; Benabderrahmane, M. L.; BenZvi, S.; Berdermann, J.; Berghaus, P.; Berley, D.; Bernardini, E.; Bertrand, D.; Besson, D. Z.; Bindig, D.; Bissok, M.; Blaufuss, E.; Blumenthal, J.; Boersma, D. J.; Bohm, C.; Bose, D.; Böser, S.; Botner, O.; Brayeur, L.; Brown, A. M.; Buitink, S.; Caballero-Mora, K. S.; Carson, M.; Casier, M.; Chirkin, D.; Christy, B.; Clevermann, F.; Cohen, S.; Cowen, D. F.; Cruz Silva, A. H.; D'Agostino, M. V.; Danninger, M.; Daughhetee, J.; Davis, J. C.; De Clercq, C.; Degner, T.; Descamps, F.; Desiati, P.; de Vries-Uiterweerd, G.; DeYoung, T.; Díaz-Vélez, J. C.; Dreyer, J.; Dumm, J. P.; Dunkman, M.; Eisch, J.; Ellsworth, R. W.; Engdegård, O.; Euler, S.; Evenson, P. A.; Fadiran, O.; Fazely, A. R.; Fedynitch, A.; Feintzeig, J.; Feusels, T.; Filimonov, K.; Finley, C.; Fischer-Wasels, T.; Flis, S.; Franckowiak, A.; Franke, R.; Gaisser, T. K.; Gallagher, J.; Gerhardt, L.; Gladstone, L.; Glüsenkamp, T.; Goldschmidt, A.; Goodman, J. A.; Góra, D.; Grant, D.; Groß, A.; Grullon, S.; Gurtner, M.; Ha, C.; Haj Ismail, A.; Hallgren, A.; Halzen, F.; Han, K.; Hanson, K.; Heereman, D.; Heimann, P.; Heinen, D.; Helbing, K.; Hellauer, R.; Hickford, S.; Hill, G. C.; Hoffman, K. D.; Hoffmann, B.; Homeier, A.; Hoshina, K.; Huelsnitz, W.; Hulth, P. O.; Hultqvist, K.; Hussain, S.; Ishihara, A.; Jacobi, E.; Jacobsen, J.; Japaridze, G. S.; Johansson, H.; Kappes, A.; Karg, T.; Karle, A.; Kiryluk, J.; Kislat, F.; Klein, S. R.; Klepser, S.; Köhne, J.-H.; Kohnen, G.; Kolanoski, H.; Köpke, L.; Kopper, S.; Koskinen, D. J.; Kowalski, M.; Krasberg, M.; Kroll, G.; Kunnen, J.; Kurahashi, N.; Kuwabara, T.; Labare, M.; Laihem, K.; Landsman, H.; Larson, M. J.; Lauer, R.; Lünemann, J.; Madsen, J.; Maruyama, R.; Mase, K.; Matis, H. S.; Meagher, K.; Merck, M.; Mészáros, P.; Meures, T.; Miarecki, S.; Middell, E.; Milke, N.; Miller, J.; Montaruli, T.; Morse, R.; Movit, S. M.; Nahnhauer, R.; Nam, J. W.; Naumann, U.; Nowicki, S. C.; Nygren, D. R.; Odrowski, S.; Olivas, A.; Olivo, M.; O'Murchadha, A.; Panknin, S.; Paul, L.; Pérez de los Heros, C.; Pieloth, D.; Posselt, J.; Price, P. B.; Przybylski, G. T.; Rawlins, K.; Redl, P.; Resconi, E.; Rhode, W.; Ribordy, M.; Richman, M.; Riedel, B.; Rodrigues, J. P.; Rothmaier, F.; Rott, C.; Ruhe, T.; Rutledge, D.; Ruzybayev, B.; Ryckbosch, D.; Sander, H.-G.; Santander, M.; Sarkar, S.; Schatto, K.; Scheel, M.; Schmidt, T.; Schöneberg, S.; Schönwald, A.; Schukraft, A.; Schulte, L.; Schultes, A.; Schulz, O.; Schunck, M.; Seckel, D.; Semburg, B.; Seo, S. H.; Sestayo, Y.; Seunarine, S.; Silvestri, A.; Smith, M. W. E.; Spiczak, G. M.; Spiering, C.; Stamatikos, M.; Stanev, T.; Stezelberger, T.; Stokstad, R. G.; Stößl, A.; Strahler, E. A.; Ström, R.; Stüer, M.; Sullivan, G. W.; Taavola, H.; Taboada, I.; Tamburro, A.; Ter-Antonyan, S.; Tilav, S.; Toale, P. A.; Toscano, S.; Tosi, D.; van Eijndhoven, N.; Van Overloop, A.; van Santen, J.; Vehring, M.; Voge, M.; Walck, C.; Waldenmaier, T.; Wallraff, M.; Walter, M.; Wasserman, R.; Weaver, Ch.; Wendt, C.; Westerhoff, S.; Whitehorn, N.; Wiebe, K.; Wiebusch, C. H.; Williams, D. R.; Wischnewski, R.; Wissing, H.; Wolf, M.; Wood, T. R.; Woschnagg, K.; Xu, C.; Xu, D. L.; Xu, X. W.; Yanez, J. P.; Yodh, G.; Yoshida, S.; Zarzhitsky, P.; Zoll, M.

2013-04-01

We report on a measurement of the cosmic ray energy spectrum with the IceTop air shower array, the surface component of the IceCube Neutrino Observatory at the South Pole. The data used in this analysis were taken between June and October, 2007, with 26 surface stations operational at that time, corresponding to about one third of the final array. The fiducial area used in this analysis was 0.122 km2. The analysis investigated the energy spectrum from 1 to 100 PeV measured for three different zenith angle ranges between 0° and 46°. Because of the isotropy of cosmic rays in this energy range the spectra from all zenith angle intervals have to agree. The cosmic-ray energy spectrum was determined under different assumptions on the primary mass composition. Good agreement of spectra in the three zenith angle ranges was found for the assumption of pure proton and a simple two-component model. For zenith angles θ < 30°, where the mass dependence is smallest, the knee in the cosmic ray energy spectrum was observed at about 4 PeV, with a spectral index above the knee of about -3.1. Moreover, an indication of a flattening of the spectrum above 22 PeV was observed.

NECAP 4.1: NASA's Energy-Cost Analysis Program input manual

NASA Technical Reports Server (NTRS)

Jensen, R. N.

1982-01-01

The computer program NECAP (NASA's Energy Cost Analysis Program) is described. The program is a versatile building design and energy analysis tool which has embodied within it state of the art techniques for performing thermal load calculations and energy use predictions. With the program, comparisons of building designs and operational alternatives for new or existing buildings can be made. The major feature of the program is the response factor technique for calculating the heat transfer through the building surfaces which accounts for the building's mass. The program expands the response factor technique into a space response factor to account for internal building temperature swings; this is extremely important in determining true building loads and energy consumption when internal temperatures are allowed to swing.

Characterization of initial events in bacterial surface colonization by two Pseudomonas species using image analysis.

PubMed

Mueller, R F; Characklis, W G; Jones, W L; Sears, J T

1992-05-01

The processes leading to bacterial colonization on solid-water interfaces are adsorption, desorption, growth, and erosion. These processes have been measured individually in situ in a flowing system in real time using image analysis. Four different substrata (copper, silicon, 316 stainless-steel and glass) and 2 different bacterial species (Pseudomonas aeruginosa and Pseudomonas fluorescens) were used in the experiments. The flow was laminar (Re = 1.4) and the shear stress was kept constant during all experiments at 0.75 N m(-2). The surface roughness varied among the substrata from 0.002 microm (for silicon) to 0.015 microm (for copper). Surface free energies varied from 25.1 dynes cm(-1) for silicon to 31.2 dynes cm(-1) for copper. Cell curface hydrophobicity, reported as hydrocarbon partitioning values, ranged from 0.67 for Ps. fluorescens to 0.97 for Ps. aeruginosa.The adsorption rate coefficient varied by as much as a factor of 10 among the combinations of bacterial strain and substratum material, and was positively correlated with surface free energy, the surface roughness of the substratum, and the hydrophobicity of the cells. The probability of desorption decreased with increasing surface free energy and surface roughness of the substratum. Cell growth was inhibited on copper, but replication of cells overlying an initial cell layer was observed with increased exposure time to the cell-containing bulk water. A mathematical model describing cell accumulation on a substratum is presented.

A thermal, thermoelastic, and wear analysis of high-energy disk brakes

NASA Technical Reports Server (NTRS)

Kennedy, F. E., Jr.; Wu, J. J.; Ling, F. F.

1974-01-01

A thermomechanical investigation of the sliding contact problem encountered in high-energy disk brakes is described. The analysis includes a modelling, using the finite element method of the thermoelastic instabilities that cause transient changes in contact area to occur on the friction surface. In order to include the effect of wear at the contact surface, a wear criterion is proposed that results in the prediction of wear rates for disk brakes that are quite close to experimentally determined wear rates. The thermal analysis shows that the transient temperature distribution in a disk brake assembly can be determined more accurately by use of this thermomechanical analysis than by a more conventional analysis that assumes constant contact conditions. It also shows that lower, more desirable, temperatures in disk brakes can be attained by increasing the volume, the thermal conductivity, and, especially, the heat capacity of the brake components.

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

NASA Astrophysics Data System (ADS)

Herce, Henry David

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

Analysis of group-velocity dispersion of high-frequency Rayleigh waves for near-surface applications

USGS Publications Warehouse

Luo, Y.; Xia, J.; Xu, Y.; Zeng, C.

2011-01-01

The Multichannel Analysis of Surface Waves (MASW) method is an efficient tool to obtain the vertical shear (S)-wave velocity profile using the dispersive characteristic of Rayleigh waves. Most MASW researchers mainly apply Rayleigh-wave phase-velocity dispersion for S-wave velocity estimation with a few exceptions applying Rayleigh-wave group-velocity dispersion. Herein, we first compare sensitivities of fundamental surface-wave phase velocities with group velocities with three four-layer models including a low-velocity layer or a high-velocity layer. Then synthetic data are simulated by a finite difference method. Images of group-velocity dispersive energy of the synthetic data are generated using the Multiple Filter Analysis (MFA) method. Finally we invert a high-frequency surface-wave group-velocity dispersion curve of a real-world example. Results demonstrate that (1) the sensitivities of group velocities are higher than those of phase velocities and usable frequency ranges are wider than that of phase velocities, which is very helpful in improving inversion stability because for a stable inversion system, small changes in phase velocities do not result in a large fluctuation in inverted S-wave velocities; (2) group-velocity dispersive energy can be measured using single-trace data if Rayleigh-wave fundamental-mode energy is dominant, which suggests that the number of shots required in data acquisition can be dramatically reduced and the horizontal resolution can be greatly improved using analysis of group-velocity dispersion; and (3) the suspension logging results of the real-world example demonstrate that inversion of group velocities generated by the MFA method can successfully estimate near-surface S-wave velocities. ?? 2011 Elsevier B.V.

The Unprecedented 2016-2017 Arctic Sea Ice Growth Season: The Crucial Role of Atmospheric Rivers and Longwave Fluxes

NASA Astrophysics Data System (ADS)

Hegyi, Bradley M.; Taylor, Patrick C.

2018-05-01

The 2016-2017 Arctic sea ice growth season (October-March) exhibited one of the lowest values for end-of-season sea ice volume and extent of any year since 1979. An analysis of Modern-Era Retrospective Analysis for Research and Applications, Version 2 atmospheric reanalysis data and Clouds and the Earth's Radiant Energy System radiative flux data reveals that a record warm and moist Arctic atmosphere supported the reduced sea ice growth. Numerous regional episodes of increased atmospheric temperature and moisture, transported from lower latitudes, increased the cumulative energy input from downwelling longwave surface fluxes. In those same episodes, the efficiency of the atmosphere cooling radiatively to space was reduced, increasing the amount of energy retained in the Arctic atmosphere and reradiated back toward the surface. Overall, the Arctic radiative cooling efficiency shows a decreasing trend since 2000. The results presented highlight the increasing importance of atmospheric forcing on sea ice variability demonstrating that episodic Arctic atmospheric rivers, regions of elevated poleward water vapor transport, and the subsequent surface energy budget response is a critical mechanism actively contributing to the evolution of Arctic sea ice.

Lunar Polar Illumination for Power Analysis

NASA Technical Reports Server (NTRS)

Fincannon, James

2008-01-01

This paper presents illumination analyses using the latest Earth-based radar digital elevation model (DEM) of the lunar south pole and an independently developed analytical tool. These results enable the optimum sizing of solar/energy storage lunar surface power systems since they quantify the timing and durations of illuminated and shadowed periods. Filtering and manual editing of the DEM based on comparisons with independent imagery were performed and a reduced resolution version of the DEM was produced to reduce the analysis time. A comparison of the DEM with lunar limb imagery was performed in order to validate the absolute heights over the polar latitude range, the accuracy of which affects the impact of long range, shadow-casting terrain. Average illumination and energy storage duration maps of the south pole region are provided for the worst and best case lunar day using the reduced resolution DEM. Average illumination fractions and energy storage durations are presented for candidate low energy storage duration south pole sites. The best site identified using the reduced resolution DEM required a 62 hr energy storage duration using a fast recharge power system. Solar and horizon terrain elevations as well as illumination fraction profiles are presented for the best identified site and the data for both the reduced resolution and high resolution DEMs compared. High resolution maps for three low energy storage duration areas are presented showing energy storage duration for the worst case lunar day, surface height, and maximum absolute surface slope.

Atomic force microscopy analysis of different surface treatments of Ti dental implant surfaces

NASA Astrophysics Data System (ADS)

Bathomarco, Ti R. V.; Solorzano, G.; Elias, C. N.; Prioli, R.

2004-06-01

The surface of commercial unalloyed titanium, used in dental implants, was analyzed by atomic force microscopy. The morphology, roughness, and surface area of the samples, submitted to mechanically-induced erosion, chemical etching and a combination of both, were compared. The results show that surface treatments strongly influence the dental implant physical and chemical properties. An analysis of the length dependence of the implant surface roughness shows that, for scan sizes larger than 50 μm, the average surface roughness is independent of the scanning length and that the surface treatments lead to average surface roughness in the range of 0.37 up to 0.48 μm. It is shown that the implant surface energy is sensitive to the titanium surface area. As the area increases there is a decrease in the surface contact angle.

Analysis of the Surface of Deposited Copper After Electroerosion Treatment

NASA Astrophysics Data System (ADS)

Ablyaz, T. R.; Simonov, M. Yu.; Shlykov, E. S.

2018-03-01

An electron microscope analysis of the surface of deposited copper is performed after a profiling-piercing electroerosion treatment. The deposited copper is treated with steel, duralumin, and copper electrode tools at different pulse energies. The treatment with the duralumin electrode produces on the treated surface a web-like structure and cubic-morphology polyhedral dimples about 10 μm in size. The main components of the surface treated with the steel electrode are developed polyhedral dimples with a size of 10 - 50 μm. After the treatment with the copper electrode the main components of the treated surface are large polyhedral dimples about 30 - 80 μm in size.

Exploring Surface Analysis Techniques for the Detection of Molecular Contaminants on Spacecraft

NASA Technical Reports Server (NTRS)

Rutherford, Gugu N.; Seasly, Elaine; Thornblom, Mark; Baughman, James

2016-01-01

Molecular contamination is a known area of concern for spacecraft. To mitigate this risk, projects involving space flight hardware set requirements in a contamination control plan that establishes an allocation budget for the exposure of non-volatile residues (NVR) onto critical surfaces. The purpose of this work will focus on non-contact surface analysis and in situ monitoring to mitigate molecular contamination on space flight hardware. By using Scanning Electron Microscopy and Energy Dispersive Spectroscopy (SEM-EDS) with Raman Spectroscopy, an unlikely contaminant was identified on space flight hardware. Using traditional and surface analysis methods provided the broader view of the contamination sources allowing for best fit solutions to prevent any future exposure.

Fault Analysis on Bevel Gear Teeth Surface Damage of Aeroengine

NASA Astrophysics Data System (ADS)

Cheng, Li; Chen, Lishun; Li, Silu; Liang, Tao

2017-12-01

Aiming at the trouble phenomenon for bevel gear teeth surface damage of Aero-engine, Fault Tree of bevel gear teeth surface damage was drawing by logical relations, the possible cause of trouble was analyzed, scanning electron-microscope, energy spectrum analysis, Metallographic examination, hardness measurement and other analysis means were adopted to investigate the spall gear tooth. The results showed that Material composition, Metallographic structure, Micro-hardness, Carburization depth of the fault bevel gear accord with technical requirements. Contact fatigue spall defect caused bevel gear teeth surface damage. The small magnitude of Interference of accessory gearbox install hole and driving bevel gear bearing seat was mainly caused. Improved measures were proposed, after proof, Thermoelement measures are effective.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

Christensen, C.; Horowitz, S.

In subdivisions, house orientations are largely determined by street layout. The resulting house orientations affect energy consumption (annual and on-peak) for heating and cooling, depending on window area distributions and shading from neighboring houses. House orientations also affect energy production (annual and on-peak) from solar thermal and photovoltaic systems, depending on available roof surfaces. Therefore, house orientations fundamentally influence both energy consumption and production, and an appropriate street layout is a prerequisite for taking full advantage of energy efficiency and renewable energy opportunities. The potential influence of street layout on solar performance is often acknowledged, but solar and energy issuesmore » must compete with many other criteria and constraints that influence subdivision street layout. When only general guidelines regarding energy are available, these factors may be ignored or have limited effect. Also, typical guidelines are often not site-specific and do not account for local parameters such as climate and the time value of energy. For energy to be given its due consideration in subdivision design, energy impacts need to be accurately quantified and displayed interactively to facilitate analysis of design alternatives. This paper describes a new computerized Subdivision Energy Analysis Tool being developed to allow users to interactively design subdivision street layouts while receiving feedback about energy impacts based on user-specified building design variants and availability of roof surfaces for photovoltaic and solar water heating systems.« less

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

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

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

PubMed

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

2015-12-28

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

Coal Transportation Rate Sensitivity Analysis

EIA Publications

2005-01-01

On December 21, 2004, the Surface Transportation Board (STB) requested that the Energy Information Administration (EIA) analyze the impact of changes in coal transportation rates on projected levels of electric power sector energy use and emissions. Specifically, the STB requested an analysis of changes in national and regional coal consumption and emissions resulting from adjustments in railroad transportation rates for Wyoming's Powder River Basin (PRB) coal using the National Energy Modeling System (NEMS). However, because NEMS operates at a relatively aggregate regional level and does not represent the costs of transporting coal over specific rail lines, this analysis reports on the impacts of interregional changes in transportation rates from those used in the Annual Energy Outlook 2005 (AEO2005) reference case.

A fundamental approach to adhesion: Synthesis, surface analysis, thermodynamics and mechanics

NASA Technical Reports Server (NTRS)

Chen, W.; Wightman, J. P.

1979-01-01

Adherend surfaces and fractography were studied using electron spectroscopy for chemical analysis and scanning electron microscopy/energy dispersive analysis of X-rays. In addition, Auger Electron Spectroscopy with depth profiling capability was used. It is shown that contamination of adhesion systems plays an important role not only in determining initial bond strengths but also in the durability of adhesive bonds. It is concluded that the analytical techniques used to characterize and monitor such contamination.

Internal swells in the tropics: Near-inertial wave energy fluxes and dissipation during CINDY

NASA Astrophysics Data System (ADS)

Soares, S. M.; Natarov, A.; Richards, K. J.

2016-05-01

A developing MJO event in the tropical Indian Ocean triggered wind disturbances that generated inertial oscillations in the surface mixed layer. Subsequent radiation of near-inertial waves below the mixed layer produced strong turbulence in the pycnocline. Linear plane wave dynamics and spectral analysis are used to explain these observations, with the ultimate goal of estimating the wave energy flux in relation to both the energy input by the wind and the dissipation by turbulence. The results indicate that the wave packets carry approximately 30-40% of the wind input of inertial kinetic energy, and propagate in an environment conducive to the occurrence of a critical level set up by a combination of vertical gradients in background relative vorticity and Doppler shifting of wave frequency. Turbulent kinetic energy dissipation measurements demonstrate that the waves lose energy as they propagate in the transition layer as well as in the pycnocline, where approaching this critical level may have dissipated approximately 20% of the wave packet energy in a single event. Our analysis, therefore, supports the notion that appreciable amounts of wind-induced inertial kinetic energy escape the surface boundary layer into the interior. However, a large fraction of wave energy is dissipated within the pycnocline, limiting its penetration into the abyssal ocean.

Kinetics-Driven Crystal Facets Evolution at the Tip of Nanowires: A New Implementation of the Ostwald-Lussac Law.

PubMed

Yin, Xin; Wang, Xudong

2016-11-09

Nanocrystal facets evolution is critical for designing nanomaterial morphology and controlling their properties. In this work, we report a unique high-energy crystal facets evolution phenomenon at the tips of wurtzite zinc oxide nanowires (NWs). As the zinc vapor supersaturation decreased at the NW deposition region, the NW tip facets evolved from the (0001) surface to the {101̅3} surface and subsequently to the {112̅2} surface and eventually back to the flat (0001) surface. A series of NW tip morphology was observed in accordance to the different combinations of exposed facets. Exposure of the high-energy facets was attributed to the fluctuation of the energy barriers for the formation of different crystal facets during the layer-by-layer growth of the NW tip. The energy barrier differences between these crystal facets were quantified from the surface area ratios as a function of supersaturation. On the basis of the experimental observation and kinetics analysis, we argue that at appropriate deposition conditions exposure of the crystal facets at NW growth front is not merely determined by the surface energy. Instead, the NW may choose to expose the facets with minimal formation energy barrier, which can be determined by the Ehrlich-Schwoebel barrier variation. This empirical law for the NW tip facet formation was in analogy to the Ostwald-Lussac law of phase transformation, which brings a new insight toward nanostructure design and controlled synthesis.

Surface diagnostics for scale analysis.

PubMed

Dunn, S; Impey, S; Kimpton, C; Parsons, S A; Doyle, J; Jefferson, B

2004-01-01

Stainless steel, polymethylmethacrylate and polytetrafluoroethylene coupons were analysed for surface topographical and adhesion force characteristics using tapping mode atomic force microscopy and force-distance microscopy techniques. The two polymer materials were surface modified by polishing with silicon carbide papers of known grade. The struvite scaling rate was determined for each coupon and related to the data gained from the surface analysis. The scaling rate correlated well with adhesion force measurements indicating that lower energy materials scale at a lower rate. The techniques outlined in the paper provide a method for the rapid screening of materials in potential scaling applications.

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

NASA Technical Reports Server (NTRS)

Fritschen, Leo J.

1987-01-01

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

Spectrum splitting using multi-layer dielectric meta-surfaces for efficient solar energy harvesting

NASA Astrophysics Data System (ADS)

Yao, Yuhan; Liu, He; Wu, Wei

2014-06-01

We designed a high-efficiency dispersive mirror based on multi-layer dielectric meta-surfaces. By replacing the secondary mirror of a dome solar concentrator with this dispersive mirror, the solar concentrator can be converted into a spectrum-splitting photovoltaic system with higher energy harvesting efficiency and potentially lower cost. The meta-surfaces are consisted of high-index contrast gratings (HCG). The structures and parameters of the dispersive mirror (i.e. stacked HCG) are optimized based on finite-difference time-domain and rigorous coupled-wave analysis method. Our numerical study shows that the dispersive mirror can direct light with different wavelengths into different angles in the entire solar spectrum, maintaining very low energy loss. Our approach will not only improve the energy harvesting efficiency, but also lower the cost by using single junction cells instead of multi-layer tandem solar cells. Moreover, this approach has the minimal disruption to the existing solar concentrator infrastructures.

Thermal Infrared Remote Sensing for Analysis of Landscape Ecological Processes: Current Insights and Trends. Chapter 3

NASA Technical Reports Server (NTRS)

Quattrochi, Dale A.; Luvall, Jeffrey C.

2014-01-01

NASA or NOAA Earth-observing satellites are not the only space-based TIR platforms. The European Space Agency (ESA), the Chinese, and other countries have in orbit or plan to launch TIR remote sensing systems. Satellite remote sensing provides an excellent opportunity to study land-atmosphere energy exchanges at the regional scale. A predominant application of TIR data has been in inferring evaporation, evapotranspiration (ET), and soil moisture. In addition to using TIR data for ET and soil moisture analysis over vegetated surfaces, there is also a need for using these data for assessment of drought conditions. The concept of ecological thermodynamics provides a quantification of surface energy fluxes for landscape characterization in relation to the overall amount of energy input and output from specific land cover types.

Applicability of contact angle techniques used in the analysis of contact lenses, part 1: comparative methodologies.

PubMed

Campbell, Darren; Carnell, Sarah Maria; Eden, Russell John

2013-05-01

Contact angle, as a representative measure of surface wettability, is often employed to interpret contact lens surface properties. The literature is often contradictory and can lead to confusion. This literature review is part of a series regarding the analysis of hydrogel contact lenses using contact angle techniques. Here we present an overview of contact angle terminology, methodology, and analysis. Having discussed this background material, subsequent parts of the series will discuss the analysis of contact lens contact angles and evaluate differences in published laboratory results. The concepts of contact angle, wettability and wetting are presented as an introduction. Contact angle hysteresis is outlined and highlights the advantages in using dynamic analytical techniques over static methods. The surface free energy of a material illustrates how contact angle analysis is capable of providing supplementary surface characterization. Although single values are able to distinguish individual material differences, surface free energy and dynamic methods provide an improved understanding of material behavior. The frequently used sessile drop, captive bubble, and Wilhelmy plate techniques are discussed. Their use as both dynamic and static methods, along with the advantages and disadvantages of each technique, is explained. No single contact angle technique fully characterizes the wettability of a material surface, and the application of complimenting methods allows increased characterization. At present, there is not an ISO standard method designed for soft materials. It is important that each contact angle technique has a standard protocol, as small protocol differences between laboratories often contribute to a variety of published data that are not easily comparable.

Multisource Estimation of Long-term Global Terrestrial Surface Radiation

NASA Astrophysics Data System (ADS)

Peng, L.; Sheffield, J.

2017-12-01

Land surface net radiation is the essential energy source at the earth's surface. It determines the surface energy budget and its partitioning, drives the hydrological cycle by providing available energy, and offers heat, light, and energy for biological processes. Individual components in net radiation have changed historically due to natural and anthropogenic climate change and land use change. Decadal variations in radiation such as global dimming or brightening have important implications for hydrological and carbon cycles. In order to assess the trends and variability of net radiation and evapotranspiration, there is a need for accurate estimates of long-term terrestrial surface radiation. While large progress in measuring top of atmosphere energy budget has been made, huge discrepancies exist among ground observations, satellite retrievals, and reanalysis fields of surface radiation, due to the lack of observational networks, the difficulty in measuring from space, and the uncertainty in algorithm parameters. To overcome the weakness of single source datasets, we propose a multi-source merging approach to fully utilize and combine multiple datasets of radiation components separately, as they are complementary in space and time. First, we conduct diagnostic analysis of multiple satellite and reanalysis datasets based on in-situ measurements such as Global Energy Balance Archive (GEBA), existing validation studies, and other information such as network density and consistency with other meteorological variables. Then, we calculate the optimal weighted average of multiple datasets by minimizing the variance of error between in-situ measurements and other observations. Finally, we quantify the uncertainties in the estimates of surface net radiation and employ physical constraints based on the surface energy balance to reduce these uncertainties. The final dataset is evaluated in terms of the long-term variability and its attribution to changes in individual components. The goal of this study is to provide a merged observational benchmark for large-scale diagnostic analyses, remote sensing and land surface modeling.

Surface Water and Energy Budgets for Sub-Saharan Africa in GFDL Coupled Climate Model

NASA Astrophysics Data System (ADS)

Tian, D.; Wood, E. F.; Vecchi, G. A.; Jia, L.; Pan, M.

2015-12-01

This study compare surface water and energy budget variables from the Geophysical Fluid Dynamics Laboratory (GFDL) FLOR models with the National Centers for Environmental Prediction (NCEP) Climate Forecast System Reanalysis (CFSR), Princeton University Global Meteorological Forcing Dataset (PGF), and PGF-driven Variable Infiltration Capacity (VIC) model outputs, as well as available observations over the sub-Saharan Africa. The comparison was made for four configurations of the FLOR models that included FLOR phase 1 (FLOR-p1) and phase 2 (FLOR-p2) and two phases of flux adjusted versions (FLOR-FA-p1 and FLOR-FA-p2). Compared to p1, simulated atmospheric states in p2 were nudged to the Modern-Era Retrospective Analysis for Research and Applications (MERRA) reanalysis. The seasonal cycle and annual mean of major surface water (precipitation, evapotranspiration, runoff, and change of storage) and energy variables (sensible heat, ground heat, latent heat, net solar radiation, net longwave radiation, and skin temperature) over a 34-yr period during 1981-2014 were compared in different regions in sub-Saharan Africa (West Africa, East Africa, and Southern Africa). In addition to evaluating the means in three sub-regions, empirical orthogonal functions (EOFs) analyses were conducted to compare both spatial and temporal characteristics of water and energy budget variables from four versions of GFDL FLOR, NCEP CFSR, PGF, and VIC outputs. This presentation will show how well each coupled climate model represented land surface physics and reproduced spatiotemporal characteristics of surface water and energy budget variables. We discuss what caused differences in surface water and energy budgets in land surface components of coupled climate model, climate reanalysis, and reanalysis driven land surface model. The comparisons will reveal whether flux adjustment and nudging would improve depiction of the surface water and energy budgets in coupled climate models.

Analysis of Drag Reduction Methods and Mechanisms of Turbulent.

PubMed

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

2017-01-01

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

Analysis of Drag Reduction Methods and Mechanisms of Turbulent

PubMed Central

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

2017-01-01

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

[Observation of topography and analysis of surface contamination of titanium implant after roughness treatment].

PubMed

Cao, Hongdan; Yang, Xiaodong; Wu, Dayi; Zhang, Xingdong

2007-04-01

The roughness treatment of dental implant surface could improve the bone bonding and increase the success rate of implant, but the difference of diverse treatments is still unknown. In this study using scanning electron microscopy (SEM), energy disperse spectrometer (EDS) and the test of contact angle, we studied the microstructure, surface contamination and surface energy, and hence conducted a comparative analysis of the following surface roughness treatments: Polished Treatment (PT), Sandblasting with Alumina(SA), Sandblasting with Aluminia and Acid-etched (SAA), Sandblasting with Titanium Acid-etched (STA), Electro-erosion Treatment(ET). The result of SEM showed that the surface displayed irregularities after roughness treatments and that the surface properties of different roughness treatments had some distinctions. SAA and SA had some sharp edges and protrutions; the STA showed a regular pattern like honeycomb, but the ET sample treated by electric erosion exhibited the deeper pores of different sizes and the pores with a perforated secondary structure. The EDS indicated that the surface was contaminated after the treatment with foreign materials; the SA surface had some embedded contaminations even after acid etching. The measurement of water contact angle indicated that the morphology correlated with the surface treatments. These findings suggest that the distinction of surface structure and composition caused by different treatments may result in the disparity in biological behavior of dental implant.

Morphology Analysis and Optimization: Crucial Factor Determining the Performance of Perovskite Solar Cells.

PubMed

Zeng, Wenjin; Liu, Xingming; Guo, Xiangru; Niu, Qiaoli; Yi, Jianpeng; Xia, Ruidong; Min, Yong

2017-03-24

This review presents an overall discussion on the morphology analysis and optimization for perovskite (PVSK) solar cells. Surface morphology and energy alignment have been proven to play a dominant role in determining the device performance. The effect of the key parameters such as solution condition and preparation atmosphere on the crystallization of PVSK, the characterization of surface morphology and interface distribution in the perovskite layer is discussed in detail. Furthermore, the analysis of interface energy level alignment by using X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy is presented to reveals the correlation between morphology and charge generation and collection within the perovskite layer, and its influence on the device performance. The techniques including architecture modification, solvent annealing, etc. were reviewed as an efficient approach to improve the morphology of PVSK. It is expected that further progress will be achieved with more efforts devoted to the insight of the mechanism of surface engineering in the field of PVSK solar cells.

QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins.

PubMed

Hayashi, Shigehiko; Uchida, Yoshihiro; Hasegawa, Taisuke; Higashi, Masahiro; Kosugi, Takahiro; Kamiya, Motoshi

2017-05-05

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic detail, a methodology of quantum mechanical/molecular mechanical (QM/MM) free-energy geometry optimization is introduced. In the methodology, a geometry optimization of a local reaction center is performed with a quantum mechanical calculation on a free-energy surface constructed with conformational samples of the surrounding protein environment obtained by a molecular dynamics simulation with a molecular mechanics force field. Geometry optimizations on extensive free-energy surfaces by a QM/MM reweighting free-energy self-consistent field method designed to be variationally consistent and computationally efficient have enabled examinations of the multiscale molecular coupling of local chemical states with global protein conformational changes in functional processes and analysis and design of protein mutants with novel functional properties.

QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins

NASA Astrophysics Data System (ADS)

Hayashi, Shigehiko; Uchida, Yoshihiro; Hasegawa, Taisuke; Higashi, Masahiro; Kosugi, Takahiro; Kamiya, Motoshi

2017-05-01

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic detail, a methodology of quantum mechanical/molecular mechanical (QM/MM) free-energy geometry optimization is introduced. In the methodology, a geometry optimization of a local reaction center is performed with a quantum mechanical calculation on a free-energy surface constructed with conformational samples of the surrounding protein environment obtained by a molecular dynamics simulation with a molecular mechanics force field. Geometry optimizations on extensive free-energy surfaces by a QM/MM reweighting free-energy self-consistent field method designed to be variationally consistent and computationally efficient have enabled examinations of the multiscale molecular coupling of local chemical states with global protein conformational changes in functional processes and analysis and design of protein mutants with novel functional properties.

Thermal Infrared Remote Sensing for Analysis of Landscape Ecological Processes: Methods and Applications

NASA Technical Reports Server (NTRS)

Quattrochi, Dale A.; Luvall, Jeffrey C.

1998-01-01

Thermal Infrared (TIR) remote sensing data can provide important measurements of surface energy fluxes and temperatures, which are integral to understanding landscape processes and responses. One example of this is the successful application of TIR remote sensing data to estimate evapotranspiration and soil moisture, where results from a number of studies suggest that satellite-based measurements from TIR remote sensing data can lead to more accurate regional-scale estimates of daily evapotranspiration. With further refinement in analytical techniques and models, the use of TIR data from airborne and satellite sensors could be very useful for parameterizing surface moisture conditions and developing better simulations of landscape energy exchange over a variety of conditions and space and time scales. Thus, TIR remote sensing data can significantly contribute to the observation, measurement, and analysis of energy balance characteristics (i.e., the fluxes and redistribution of thermal energy within and across the land surface) as an implicit and important aspect of landscape dynamics and landscape functioning. The application of TIR remote sensing data in landscape ecological studies has been limited, however, for several fundamental reasons that relate primarily to the perceived difficulty in use and availability of these data by the landscape ecology community, and from the fragmentation of references on TIR remote sensing throughout the scientific literature. It is our purpose here to provide evidence from work that has employed TIR remote sensing for analysis of landscape characteristics to illustrate how these data can provide important data for the improved measurement of landscape energy response and energy flux relationships. We examine the direct or indirect use of TIR remote sensing data to analyze landscape biophysical characteristics, thereby offering some insight on how these data can be used more robustly to further the understanding and modeling of landscape ecological processes.

Spatial variation in energy exchange across coastal environments in Greenland

NASA Astrophysics Data System (ADS)

Lund, M.; Abermann, J.; Citterio, M.; Hansen, B. U.; Larsen, S. H.; Stiegler, C.; Sørensen, L. L.; van As, D.

2015-12-01

The surface energy partitioning in Arctic terrestrial and marine areas is a crucial process, regulating snow, glacier ice and sea ice melt, and permafrost thaw, as well as modulating Earth's climate on both local, regional, and eventually, global scales. The Arctic region has warmed approximately twice as much as the global average, due to a number of feedback mechanisms related to energy partitioning, most importantly the snow and ice-albedo feedback. However, direct measurements of surface energy budgets in the Arctic are scarce, especially for the cold and dark winter period and over transects going from the ice sheet and glaciers to the sea. This study aims to describe annual cycles of the surface energy budget from various surface types in Arctic Greenland; e.g. glacier, snow, wet and dry tundra and sea ice, based on data from a number of measurement locations across coastal Greenland related to the Greenland Ecosystem Monitoring (GEM) program, including Station Nord/Kronprins Christians Land, Zackenberg/Daneborg, Disko, Qaanaq, Nuuk/Kobbefjord and Upernaviarsuk. Based on the available time series, we will analyze the sensitivity of the energy balance partitioning to variations in meteorological conditions (temperature, cloudiness, precipitation). Such analysis would allow for a quantification of the spatial variation in the energy exchange in aforementioned Arctic environments. Furthermore, this study will identify uncertainties and knowledge gaps in Arctic energy budgets and related climate feedback effects.

Condensation on superhydrophobic surfaces: the role of local energy barriers and structure length scale.

PubMed

Enright, Ryan; Miljkovic, Nenad; Al-Obeidi, Ahmed; Thompson, Carl V; Wang, Evelyn N

2012-10-09

Water condensation on surfaces is a ubiquitous phase-change process that plays a crucial role in nature and across a range of industrial applications, including energy production, desalination, and environmental control. Nanotechnology has created opportunities to manipulate this process through the precise control of surface structure and chemistry, thus enabling the biomimicry of natural surfaces, such as the leaves of certain plant species, to realize superhydrophobic condensation. However, this "bottom-up" wetting process is inadequately described using typical global thermodynamic analyses and remains poorly understood. In this work, we elucidate, through imaging experiments on surfaces with structure length scales ranging from 100 nm to 10 μm and wetting physics, how local energy barriers are essential to understand non-equilibrium condensed droplet morphologies and demonstrate that overcoming these barriers via nucleation-mediated droplet-droplet interactions leads to the emergence of wetting states not predicted by scale-invariant global thermodynamic analysis. This mechanistic understanding offers insight into the role of surface-structure length scale, provides a quantitative basis for designing surfaces optimized for condensation in engineered systems, and promises insight into ice formation on surfaces that initiates with the condensation of subcooled water.

Research on aspheric focusing lens processing and testing technology in the high-energy laser test system

NASA Astrophysics Data System (ADS)

Liu, Dan; Fu, Xiu-hua; Jia, Zong-he; Wang, Zhe; Dong, Huan

2014-08-01

In the high-energy laser test system, surface profile and finish of the optical element are put forward higher request. Taking a focusing aspherical zerodur lens with a diameter of 100mm as example, using CNC and classical machining method of combining surface profile and surface quality of the lens were investigated. Taking profilometer and high power microscope measurement results as a guide, by testing and simulation analysis, process parameters were improved constantly in the process of manufacturing. Mid and high frequency error were trimmed and improved so that the surface form gradually converged to the required accuracy. The experimental results show that the final accuracy of the surface is less than 0.5μm and the surface finish is □, which fulfils the accuracy requirement of aspherical focusing lens in optical system.

HCMM satellite follow-on investigation no. 25. Soil moisture and heat budget evalution in selected European zones of agricultural and environmental interest (TELLUS project)

NASA Technical Reports Server (NTRS)

1980-01-01

A simple procedure to evaluate actual evaporation was derived by linearizing the surface energy balance equation, using Taylor's expansion. The original multidimensional hypersurface could be reduced to a linear relationship between evaporation and surface temperature or to a surface relationship involving evaporation, surface temperature and albedo. This procedure permits a rapid sensitivity analysis of the surface energy balance equation as well as a speedy mapping of evaporation from remotely sensed surface temperatures and albedo. Comparison with experimental data yielded promising results. The validity of evapotranspiration and soil moisture models in semiarid conditions was tested. Wheat was the crop chosen for a continuous measurement campaign made in the south of Italy. Radiometric, micrometeorologic, agronomic and soil data were collected for processing and interpretation.

Methods, computer readable media, and graphical user interfaces for analysis of frequency selective surfaces

DOEpatents

Kotter, Dale K [Shelley, ID; Rohrbaugh, David T [Idaho Falls, ID

2010-09-07

A frequency selective surface (FSS) and associated methods for modeling, analyzing and designing the FSS are disclosed. The FSS includes a pattern of conductive material formed on a substrate to form an array of resonance elements. At least one aspect of the frequency selective surface is determined by defining a frequency range including multiple frequency values, determining a frequency dependent permittivity across the frequency range for the substrate, determining a frequency dependent conductivity across the frequency range for the conductive material, and analyzing the frequency selective surface using a method of moments analysis at each of the multiple frequency values for an incident electromagnetic energy impinging on the frequency selective surface. The frequency dependent permittivity and the frequency dependent conductivity are included in the method of moments analysis.

Anisotropic surface chemistry properties and adsorption behavior of silicate mineral crystals.

PubMed

Xu, Longhua; Tian, Jia; Wu, Houqin; Fang, Shuai; Lu, Zhongyuan; Ma, Caifeng; Sun, Wei; Hu, Yuehua

2018-03-07

Anisotropic surface properties of minerals play an important role in a variety of fields. With a focus on the two most intensively investigated silicate minerals (i.e., phyllosilicate minerals and pegmatite aluminosilicate minerals), this review highlights the research on their anisotropic surface properties based on their crystal structures. Four surface features comprise the anisotropic surface chemistry of minerals: broken bonds, energy, wettability, and charge. Analysis of surface broken bond and energy anisotropy helps to explain the cleavage and growth properties of mineral crystals, and understanding surface wettability and charge anisotropy is critical to the analysis of minerals' solution behavior, such as their flotation performance and rheological properties. In a specific reaction, the anisotropic surface properties of minerals are reflected in the adsorption strengths of reagents on different mineral surfaces. Combined with the knowledge of mineral crushing and grinding, a thorough understanding of the anisotropic surface chemistry properties and the anisotropic adsorption behavior of minerals will lead to the development of effective relational models comprising their crystal structure, surface chemistry properties, and targeted reagent adsorption. Overall, such a comprehensive approach is expected to firmly establish the connection between selective cleavage of mineral crystals for desired surfaces and designing novel reagents selectively adsorbed on the mineral surfaces. As tools to characterize the anisotropic surface chemistry properties of minerals, DLVO theory, atomic force microscopy (AFM), and molecular dynamics (MD) simulations are also reviewed. Copyright © 2017 Elsevier B.V. All rights reserved.

Basin-scale assessment of the land surface energy budget in the National Centers for Environmental Prediction operational and research NLDAS-2 systems

NASA Astrophysics Data System (ADS)

Xia, Youlong; Cosgrove, Brian A.; Mitchell, Kenneth E.; Peters-Lidard, Christa D.; Ek, Michael B.; Kumar, Sujay; Mocko, David; Wei, Helin

2016-01-01

This paper compares the annual and monthly components of the simulated energy budget from the North American Land Data Assimilation System phase 2 (NLDAS-2) with reference products over the domains of the 12 River Forecast Centers (RFCs) of the continental United States (CONUS). The simulations are calculated from both operational and research versions of NLDAS-2. The reference radiation components are obtained from the National Aeronautics and Space Administration Surface Radiation Budget product. The reference sensible and latent heat fluxes are obtained from a multitree ensemble method applied to gridded FLUXNET data from the Max Planck Institute, Germany. As these references are obtained from different data sources, they cannot fully close the energy budget, although the range of closure error is less than 15% for mean annual results. The analysis here demonstrates the usefulness of basin-scale surface energy budget analysis for evaluating model skill and deficiencies. The operational (i.e., Noah, Mosaic, and VIC) and research (i.e., Noah-I and VIC4.0.5) NLDAS-2 land surface models exhibit similarities and differences in depicting basin-averaged energy components. For example, the energy components of the five models have similar seasonal cycles, but with different magnitudes. Generally, Noah and VIC overestimate (underestimate) sensible (latent) heat flux over several RFCs of the eastern CONUS. In contrast, Mosaic underestimates (overestimates) sensible (latent) heat flux over almost all 12 RFCs. The research Noah-I and VIC4.0.5 versions show moderate-to-large improvements (basin and model dependent) relative to their operational versions, which indicates likely pathways for future improvements in the operational NLDAS-2 system.

Basin-Scale Assessment of the Land Surface Energy Budget in the National Centers for Environmental Prediction Operational and Research NLDAS-2 Systems

NASA Technical Reports Server (NTRS)

Xia, Youlong; Peters-Lidard, Christa D.; Cosgrove, Brian A.; Mitchell, Kenneth E.; Peters-Lidard, Christa; Ek, Michael B.; Kumar, Sujay V.; Mocko, David M.; Wei, Helin

2015-01-01

This paper compares the annual and monthly components of the simulated energy budget from the North American Land Data Assimilation System phase 2 (NLDAS-2) with reference products over the domains of the 12 River Forecast Centers (RFCs) of the continental United States (CONUS). The simulations are calculated from both operational and research versions of NLDAS-2. The reference radiation components are obtained from the National Aeronautics and Space Administration Surface Radiation Budget product. The reference sensible and latent heat fluxes are obtained from a multitree ensemble method applied to gridded FLUXNET data from the Max Planck Institute, Germany. As these references are obtained from different data sources, they cannot fully close the energy budget, although the range of closure error is less than 15%formean annual results. The analysis here demonstrates the usefulness of basin-scale surface energy budget analysis for evaluating model skill and deficiencies. The operational (i.e., Noah, Mosaic, and VIC) and research (i.e., Noah-I and VIC4.0.5) NLDAS-2 land surface models exhibit similarities and differences in depicting basin-averaged energy components. For example, the energy components of the five models have similar seasonal cycles, but with different magnitudes. Generally, Noah and VIC overestimate (underestimate) sensible (latent) heat flux over several RFCs of the eastern CONUS. In contrast, Mosaic underestimates (overestimates) sensible (latent) heat flux over almost all 12 RFCs. The research Noah-I and VIC4.0.5 versions show moderate-to-large improvements (basin and model dependent) relative to their operational versions, which indicates likely pathways for future improvements in the operational NLDAS-2 system.

Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure

NASA Astrophysics Data System (ADS)

Dai, Zhongwei; Jin, Wencan; Yu, Jie-Xiang; Grady, Maxwell; Sadowski, Jerzy T.; Kim, Young Duck; Hone, James; Dadap, Jerry I.; Zang, Jiadong; Osgood, Richard M.; Pohl, Karsten

2017-12-01

The surface structure of black phosphorus materials is determined using surface-sensitive dynamical microspot low energy electron diffraction (μ LEED ) analysis using a high spatial resolution low energy electron microscopy (LEEM) system. Samples of (i) crystalline cleaved black phosphorus (BP) at 300 K and (ii) exfoliated few-layer phosphorene (FLP) of about 10 nm thickness which were annealed at 573 K in vacuum were studied. In both samples, a significant surface buckling of 0.22 Å and 0.30 Å, respectively, is measured, which is one order of magnitude larger than previously reported. As direct evidence for large buckling, we observe a set of (for the flat surface forbidden) diffraction spots. Using first-principles calculations, we find that the presence of surface vacancies is responsible for the surface buckling in both BP and FLP, and is related to the intrinsic hole doping of phosphoresce materials previously reported.

Theoretical Studies about Adsorption on Silicon Surface

NASA Astrophysics Data System (ADS)

Huang, Yan; Chen, Xiaoshuang; Zhu, Xiao Yan; Duan, He; Zhou, Xiao Hao; Lu, Wei

In this review paper, we address the important research topic of adsorption on the silicon surface. The deposition of single Si ad-species (adatom and ad-dimer) on the p(2×2) reconstructed Si(100) surface has been simulated by the empirical tight-binding method. Using the clean and defective Si surfaces as the deposition substrates, the deposition energies are mapped out around the clean surface, dimer vacancies, steps and kink structures. The binding sites, saddle points and several possible diffusion paths are obtained from the calculated energy. With further analysis of the deposition and diffusion behaviors, the influences of the surface defects can be found. Then, by adopting the first-principle calculations, the adsorptions of the II-VI group elements on the clean and As-passivated Si(211) substrates have been calculated as the example of adsorption on the high-miller-index Si surface.

Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure

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

Dai, Zhongwei; Jin, Wencan; Yu, Jie-Xiang

The surface structure of black phosphorus materials is determined using surface-sensitive dynamical microspot low energy electron diffraction ( μ LEED ) analysis using a high spatial resolution low energy electron microscopy (LEEM) system. Samples of (i) crystalline cleaved black phosphorus (BP) at 300 K and (ii) exfoliated few-layer phosphorene (FLP) of about 10 nm thickness which were annealed at 573 K in vacuum were studied. In both samples, a significant surface buckling of 0.22 Å and 0.30 Å, respectively, is measured, which is one order of magnitude larger than previously reported. As direct evidence for large buckling, we observe amore » set of (for the flat surface forbidden) diffraction spots. Using first-principles calculations, we find that the presence of surface vacancies is responsible for the surface buckling in both BP and FLP, and is related to the intrinsic hole doping of phosphoresce materials previously reported.« less

Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure

DOE PAGES

Dai, Zhongwei; Jin, Wencan; Yu, Jie-Xiang; ...

2017-12-29

The surface structure of black phosphorus materials is determined using surface-sensitive dynamical microspot low energy electron diffraction ( μ LEED ) analysis using a high spatial resolution low energy electron microscopy (LEEM) system. Samples of (i) crystalline cleaved black phosphorus (BP) at 300 K and (ii) exfoliated few-layer phosphorene (FLP) of about 10 nm thickness which were annealed at 573 K in vacuum were studied. In both samples, a significant surface buckling of 0.22 Å and 0.30 Å, respectively, is measured, which is one order of magnitude larger than previously reported. As direct evidence for large buckling, we observe amore » set of (for the flat surface forbidden) diffraction spots. Using first-principles calculations, we find that the presence of surface vacancies is responsible for the surface buckling in both BP and FLP, and is related to the intrinsic hole doping of phosphoresce materials previously reported.« less

Comparison of Hard Surface and Soft Soil Impact Performance of a Crashworthy Composite Fuselage Concept

NASA Technical Reports Server (NTRS)

Sareen, Ashish K.; Sparks, Chad; Mullins, B. R., Jr.; Fasanella, Edwin; Jackson, Karen

2002-01-01

A comparison of the soft soil and hard surface impact performance of a crashworthy composite fuselage concept has been performed. Specifically, comparisons of the peak acceleration values, pulse duration, and onset rate at specific locations on the fuselage were evaluated. In a prior research program, the composite fuselage section was impacted at 25 feet per second onto concrete at the Impact Dynamics Research Facility (IDRF) at NASA Langley Research Center. A soft soil test was conducted at the same impact velocity as a part of the NRTC/RITA Crashworthy and Energy Absorbing Structures project. In addition to comparisons of soft soil and hard surface test results, an MSC. Dytran dynamic finite element model was developed to evaluate the test analysis correlation. In addition, modeling parameters and techniques affecting test analysis correlation are discussed. Once correlated, the analytical methodology will be used in follow-on work to evaluate the specific energy absorption of various subfloor concepts for improved crash protection during hard surface and soft soil impacts.

Contamination control and plume assessment of low-energy thrusters

NASA Technical Reports Server (NTRS)

Scialdone, John J.

1993-01-01

Potential contamination of a spacecraft cryogenic surface by a xenon (Xe) ion generator was evaluated. The analysis involves the description of the plume exhausted from the generator with its relative component fluxes on the spacecraft surfaces, and verification of the conditions for condensation, adsorption, and sputtering at those locations. The data describing the plume fluxes and their effects on surfaces were obtained from two sources: the tests carried out with the Xe generator in a small vacuum chamber to indicate deposits and sputter on monitor slides; and the extensive tests with a mercury (Hg) ion thruster in a large vacuum chamber. The Hg thruster tests provided data on the neutrals, on low-energy ion fluxes, on high-energy ion fluxes, and on sputtered materials at several locations within the plume.

Contribution of Microchemical Surface Analysis of Archaeological Artefacts

NASA Astrophysics Data System (ADS)

Mousser, H.; Madani, A.; Amri, R.; Mousser, A.; Darchen, A.

2009-11-01

Museum CIRTA of the town of Constantine has a collection of more than 35000 coins and statuettes going back to Numide, Roman, Republican, Vandal and Byzantine times and is struck in the name of the cities, of the kingdoms and the empires. Surface analysis of these coins gives information about the chemical composition and leads to recommendations for restoration and preservations. This work is a contribution of microchemical surface study of coin with the effigy of the Numide King Massinissa (Constantine between 3rd and 2nd century before Jesus Christ). The photographic and scanning electron microscopy coupled with energy dispersive spectrometry (SEM + EDS) and diffraction of X-ray (DRX) was used. The optic microscopy (OMP) and SEM pictures of coins showed heterogeneous surface. Scanning electron microscopy coupled with energy dispersive spectrometry identified three basic metals copper (46.06%), antimony (17.74%) and lead (12.06%), (Weight Percentage). The DRX identifies stages (copper and lead) and their crystalline oxides Bindheimite (Pb2Sb2O7) and Bystromite (MgSb2O6) on the coin's surface.

A Method for Extracting the Free Energy Surface and Conformational Dynamics of Fast-Folding Proteins from Single Molecule Photon Trajectories

PubMed Central

2015-01-01

Single molecule fluorescence spectroscopy holds the promise of providing direct measurements of protein folding free energy landscapes and conformational motions. However, fulfilling this promise has been prevented by technical limitations, most notably, the difficulty in analyzing the small packets of photons per millisecond that are typically recorded from individual biomolecules. Such limitation impairs the ability to accurately determine conformational distributions and resolve sub-millisecond processes. Here we develop an analytical procedure for extracting the conformational distribution and dynamics of fast-folding proteins directly from time-stamped photon arrival trajectories produced by single molecule FRET experiments. Our procedure combines the maximum likelihood analysis originally developed by Gopich and Szabo with a statistical mechanical model that describes protein folding as diffusion on a one-dimensional free energy surface. Using stochastic kinetic simulations, we thoroughly tested the performance of the method in identifying diverse fast-folding scenarios, ranging from two-state to one-state downhill folding, as a function of relevant experimental variables such as photon count rate, amount of input data, and background noise. The tests demonstrate that the analysis can accurately retrieve the original one-dimensional free energy surface and microsecond folding dynamics in spite of the sub-megahertz photon count rates and significant background noise levels of current single molecule fluorescence experiments. Therefore, our approach provides a powerful tool for the quantitative analysis of single molecule FRET experiments of fast protein folding that is also potentially extensible to the analysis of any other biomolecular process governed by sub-millisecond conformational dynamics. PMID:25988351

A Method for Extracting the Free Energy Surface and Conformational Dynamics of Fast-Folding Proteins from Single Molecule Photon Trajectories.

PubMed

Ramanathan, Ravishankar; Muñoz, Victor

2015-06-25

Single molecule fluorescence spectroscopy holds the promise of providing direct measurements of protein folding free energy landscapes and conformational motions. However, fulfilling this promise has been prevented by technical limitations, most notably, the difficulty in analyzing the small packets of photons per millisecond that are typically recorded from individual biomolecules. Such limitation impairs the ability to accurately determine conformational distributions and resolve sub-millisecond processes. Here we develop an analytical procedure for extracting the conformational distribution and dynamics of fast-folding proteins directly from time-stamped photon arrival trajectories produced by single molecule FRET experiments. Our procedure combines the maximum likelihood analysis originally developed by Gopich and Szabo with a statistical mechanical model that describes protein folding as diffusion on a one-dimensional free energy surface. Using stochastic kinetic simulations, we thoroughly tested the performance of the method in identifying diverse fast-folding scenarios, ranging from two-state to one-state downhill folding, as a function of relevant experimental variables such as photon count rate, amount of input data, and background noise. The tests demonstrate that the analysis can accurately retrieve the original one-dimensional free energy surface and microsecond folding dynamics in spite of the sub-megahertz photon count rates and significant background noise levels of current single molecule fluorescence experiments. Therefore, our approach provides a powerful tool for the quantitative analysis of single molecule FRET experiments of fast protein folding that is also potentially extensible to the analysis of any other biomolecular process governed by sub-millisecond conformational dynamics.

Nature and potency interactions of the hydrogen bond through the NBO analysis for charge transfer complex between 2-amino-4-hydroxy-6-methylpyrimidine and 2,3-pyrazinedicarboxylic acid

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Afroz, Ziya; Alam, Mohammad Jane; Bhat, Sheeraz Ahmad; Ahmad, Shabbir; Ahmad, Afaq

2018-05-01

The intermolecular interactions in complex formation between 2-amino-4-hydroxy-6-methylpyrimidine (AHMP) and 2,3-pyrazinedicarboxylicacid (PDCA) have been explored using density functional theory calculations. The isolated 1:1 molecular geometry of proton transfer (PT) complex between AHMP and PDCA has been optimized on a counterpoise corrected potential energy surface (PES) at DFT-B3LYP/6-31G(d,p) level of theory in the gaseous phase. Further, the formation of hydrogen bonded charge transfer (HBCT) complex between PDCA and AHMP has been also discussed. PT energy barrier between two extremes is calculated using potential energy surface (PES) scan by varying bond length. The intermolecular interactions have been analyzed from theoretical perspective of natural bond orbital (NBO) analysis. In addition, the interaction energy between molecular fragments involved in the complex formation has been also computed by counterpoise procedure at same level of theory.

Vapor phase diamond growth technology

NASA Technical Reports Server (NTRS)

Angus, J. C.

1981-01-01

Ion beam deposition chambers used for carbon film generation were designed and constructed. Features of the developed equipment include: (1) carbon ion energies down to approx. 50 eV; (2) in suit surface monitoring with HEED; (3) provision for flooding the surface with ultraviolet radiation; (4) infrared laser heating of substrate; (5) residual gas monitoring; (6) provision for several source gases, including diborane for doping studies; and (7) growth from either hydrocarbon source gases or from carbon/argon arc sources. Various analytical techniques for characterization of from carbon/argon arc sources. Various analytical techniques for characterization of the ion deposited carbon films used to establish the nature of the chemical bonding and crystallographic structure of the films are discussed. These include: H2204/HN03 etch; resistance measurements; hardness tests; Fourier transform infrared spectroscopy; scanning auger microscopy; electron spectroscopy for chemical analysis; electron diffraction and energy dispersive X-ray analysis; electron energy loss spectroscopy; density measurements; secondary ion mass spectroscopy; high energy electron diffraction; and electron spin resonance. Results of the tests are summarized.

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

PubMed

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

2013-10-01

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

The sea surface currents as a potential factor in the estimation and monitoring of wave energy potential

NASA Astrophysics Data System (ADS)

Zodiatis, George; Galanis, George; Nikolaidis, Andreas; Stylianoy, Stavros; Liakatas, Aristotelis

2015-04-01

The use of wave energy as an alternative renewable is receiving attention the last years under the shadow of the economic crisis in Europe and in the light of the promising corresponding potential especially for countries with extended coastline. Monitoring and studying the corresponding resources is further supported by a number of critical advantages of wave energy compared to other renewable forms, like the reduced variability and the easier adaptation to the general grid, especially when is jointly approached with wind power. Within the framework, a number of countries worldwide have launched research and development projects and a significant number of corresponding studies have been presented the last decades. However, in most of them the impact of wave-sea surface currents interaction on the wave energy potential has not been taken into account neglecting in this way a factor of potential importance. The present work aims at filling this gap for a sea area with increased scientific and economic interest, the Eastern Mediterranean Sea. Based on a combination of high resolution numerical modeling approach with advanced statistical tools, a detailed analysis is proposed for the quantification of the impact of sea surface currents, which produced from downscaling the MyOcean-FO regional data, to wave energy potential. The results although spatially sensitive, as expected, prove beyond any doubt that the wave- sea surface currents interaction should be taken into account for similar resource analysis and site selection approaches since the percentage of impact to the available wave power may reach or even exceed 20% at selected areas.

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

NASA Astrophysics Data System (ADS)

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

2008-10-01

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

Experimental determination of positron-related surface characteristics of 6H-SiC

NASA Astrophysics Data System (ADS)

Nangia, A.; Kim, J. H.; Weiss, A. H.; Brauer, G.

2002-03-01

The positron work function of 6H-SiC was determined to be -2.1±0.1 eV from an analysis of the energy spectrum of positrons reemitted from the surface. The positron reemission yield, highest in the sample inserted into vacuum after atmospheric exposure and cleaning with ethanol, was significantly reduced after sputtering with 3 keV, 125 μA min Ne+ ions. The yield was not recovered even after annealing at 900 °C, presumably due to the stability of sputter induced defects. Sputtering at lower energies caused a smaller decrease in the reemission yield that was largely recovered after annealing at 850 °C. Analysis using electron induced Auger electron spectroscopy and positron-annihilation-induced Auger electron spectroscopy indicated that the surface was Si enriched after sputtering and C enriched after subsequent annealing. Values of positron diffusion length and mobility in the unsputtered material were extracted from the dependence of the reemission yield on the beam energy. The application of SiC as a field-assisted positron moderator is discussed.

Use of near infrared correlation spectroscopy for quantitation of surface iron, absorbed water and stored electronic energy in a suite of Mars soil analog materials

NASA Technical Reports Server (NTRS)

Coyne, Lelia M.; Banin, Amos; Carle, Glenn; Orenberg, James; Scattergood, Thomas

1989-01-01

A number of questions concerning the surface mineralogy and the history of water on Mars remain unresolved using the Viking analyses and Earth-based telescopic data. Identification and quantitation of iron-bearing clays on Mars would elucidate these outstanding issues. Near infrared correlation analysis, a method typically applied to qualitative and quantitative analysis of individual constituents of multicomponent mixtures, is adapted here to selection of distinctive features of a small, highly homologous series of Fe/Ca-exchanged montmorillonites and several kalinites. Independently determined measures of surface iron, relative humidity and stored electronic energy were used as constituent data for linear regression of the constituent vs. reflectance data throughout the spectral region 0.68 to 2.5 micrometers. High correlations were found in appropriate regions for all three constituents, though that with stored energy is still considered tenuous. Quantitation was improved using 1st and 2nd derivative spectra. High resolution data over a broad spectral range would be required to quantitatively identify iron-bearing clays by remotely sensed reflectance.

The effect of high energy concentration source irradiation on structure and properties of Fe-based bulk metallic glass

NASA Astrophysics Data System (ADS)

Pilarczyk, Wirginia

2016-06-01

Metallic glasses exhibit metastable structure and maintain this relatively stable amorphous state within certain temperature range. High intensity laser beam was used for the surface irradiation of Fe-Co-B-Si-Nb bulk metallic glasses. The variable parameter was laser beam pulse energy. For the analysis of structure and properties of bulk metallic glasses and their surface after laser remelting the X-ray analysis, microscopic observation and test of mechanical properties were carried out. Examination of the nanostructure of amorphous materials obtained by high pressure copper mold casting method and the irradiated with the use of TITAN 80-300 HRTEM was carried out. Nanohardness and reduced Young's modulus of particular amorphous and amorphous-crystalline material zone of the laser beam were examined with the use of Hysitron TI950 Triboindenter nanoindenter and with the use of Berkovich's indenter. The XRD and microscopic analysis showed that the test material is amorphous in its structure before irradiation. Microstructure observation with electron transmission microscopy gave information about alloy crystallization in the irradiated process. Identification of given crystal phases allows to determine the kind of crystal phases created in the first place and also further changes of phase composition of alloy. The main value of the nanohardness of the surface prepared by laser beam has the order of magnitude similar to bulk metallic glasses formed by casting process irrespective of the laser beam energy used. Research results analysis showed that the area between parent material and fusion zone is characterized by extraordinarily interesting structure which is and will be the subject of further analysis in the scope of bulk metallic glasses amorphous structure and high energy concentration source. The main goal of this work is the results' presentation of structure and chosen properties of the selected bulk metallic glasses after casting process and after irradiation process employing the high energy concentration sources.

Dimension Reduction for the Landau-de Gennes Model on Curved Nematic Thin Films

NASA Astrophysics Data System (ADS)

Golovaty, Dmitry; Montero, José Alberto; Sternberg, Peter

2017-12-01

We use the method of Γ -convergence to study the behavior of the Landau-de Gennes model for a nematic liquid crystalline film attached to a general fixed surface in the limit of vanishing thickness. This paper generalizes the approach in Golovaty et al. (J Nonlinear Sci 25(6):1431-1451, 2015) where we considered a similar problem for a planar surface. Since the anchoring energy dominates when the thickness of the film is small, it is essential to understand its influence on the structure of the minimizers of the limiting energy. In particular, the anchoring energy dictates the class of admissible competitors and the structure of the limiting problem. We assume general weak anchoring conditions on the top and the bottom surfaces of the film and strong Dirichlet boundary conditions on the lateral boundary of the film when the surface is not closed. We establish a general convergence result to an energy defined on the surface that involves a somewhat surprising remnant of the normal component of the tensor gradient. Then we exhibit one effect of curvature through an analysis of the behavior of minimizers to the limiting problem when the substrate is a frustum.

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.

DFT analysis of the reaction paths of formaldehyde decomposition on silver.

PubMed

Montoya, Alejandro; Haynes, Brian S

2009-07-16

Periodic density functional theory is used to study the dehydrogenation of formaldehyde (CH(2)O) on the Ag(111) surface and in the presence of adsorbed oxygen or hydroxyl species. Thermodynamic and kinetic parameters of elementary surface reactions have been determined. The dehydrogenation of CH(2)O on clean Ag(111) is thermodynamically and kinetically unfavorable. In particular, the activation energy for the first C-H bond scission of adsorbed CH(2)O (25.8 kcal mol(-1)) greatly exceeds the desorption energy for molecular CH(2)O (2.5 kcal mol(-1)). Surface oxygen promotes the destruction of CH(2)O through the formation of CH(2)O(2), which readily decomposes to CHO(2) and then in turn to CO(2) and adsorbed hydrogen. Analysis of site selectivity shows that CH(2)O(2), CHO(2), and CHO are strongly bound to the surface through the bridge sites, whereas CO and CO(2) are weakly adsorbed with no strong preference for a particular surface site. Dissociation of CO and CO(2) on the Ag(111) surface is highly activated and therefore unfavorable with respect to their molecular desorption.

Refraction-reflection of electrons at lateral metallic interfaces

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Low-energy ion beamline scattering apparatus for surface science investigations

NASA Astrophysics Data System (ADS)

Gordon, M. J.; Giapis, K. P.

2005-08-01

We report on the design, construction, and performance of a high current (monolayers/s), mass-filtered ion beamline system for surface scattering studies using inert and reactive species at collision energies below 1500 eV. The system combines a high-density inductively coupled plasma ion source, high-voltage floating beam transport line with magnet mass-filter and neutral stripping, decelerator, and broad based detection capabilities (ions and neutrals in both mass and energy) for products leaving the target surface. The entire system was designed from the ground up to be a robust platform to study ion-surface interactions from a more global perspective, i.e., high fluxes (>100μA/cm2) of a single ion species at low, tunable energy (50-1400±5eV full width half maximum) can be delivered to a grounded target under ultrahigh vacuum conditions. The high current at low energy problem is solved using an accel-decel transport scheme where ions are created at the desired collision energy in the plasma source, extracted and accelerated to high transport energy (20 keV to fight space charge repulsion), and then decelerated back down to their original creation potential right before impacting the grounded target. Scattered species and those originating from the surface are directly analyzed in energy and mass using a triply pumped, hybrid detector composed of an electron impact ionizer, hemispherical electrostatic sector, and rf/dc quadrupole in series. With such a system, the collision kinematics, charge exchange, and chemistry occurring on the target surface can be separated by fully analyzing the scattered product flux. Key design aspects of the plasma source, beamline, and detection system are emphasized here to highlight how to work around physical limitations associated with high beam flux at low energy, pumping requirements, beam focusing, and scattered product analysis. Operational details of the beamline are discussed from the perspective of available beam current, mass resolution, projectile energy spread, and energy tunability. As well, performance of the overall system is demonstrated through three proof-of-concept examples: (1) elastic binary collisions at low energy, (2) core-level charge exchange reactions involving Ne+20 with Mg /Al/Si/P targets, and (3) reactive scattering of CF2+/CF3+ off Si. These studies clearly demonstrate why low, tunable incident energy, as well as mass and energy filtering of products leaving the target surface is advantageous and often essential for studies of inelastic energy losses, hard-collision charge exchange, and chemical reactions that occur during ion-surface scattering.

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.

Nanocrystalline copper films are never flat

NASA Astrophysics Data System (ADS)

Zhang, Xiaopu; Han, Jian; Plombon, John J.; Sutton, Adrian P.; Srolovitz, David J.; Boland, John J.

2017-07-01

We used scanning tunneling microscopy to study low-angle grain boundaries at the surface of nearly planar copper nanocrystalline (111) films. The presence of grain boundaries and their emergence at the film surface create valleys composed of dissociated edge dislocations and ridges where partial dislocations have recombined. Geometric analysis and simulations indicated that valleys and ridges were created by an out-of-plane grain rotation driven by reduction of grain boundary energy. These results suggest that in general, it is impossible to form flat two-dimensional nanocrystalline films of copper and other metals exhibiting small stacking fault energies and/or large elastic anisotropy, which induce a large anisotropy in the dislocation-line energy.

Molecular dynamic simulations of the high-speed copper nanoparticles collision with the aluminum surface

NASA Astrophysics Data System (ADS)

Pogorelko, V. V.; Mayer, A. E.

2016-11-01

With the use of the molecular dynamic simulations, we investigated the effect of the high-speed (500 m/s, 1000 m/s) copper nanoparticle impact on the mechanical properties of an aluminum surface. Dislocation analysis shows that a large number of dislocations are formed in the impact area; the total length of dislocations is determined not only by the speed and size of the incoming copper nanoparticle (kinetic energy of the nanoparticle), but by a temperature of the system as well. The dislocations occupy the whole area of the aluminum single crystal at high kinetic energy of the nanoparticle. With the decrease of the nanoparticle kinetic energy, the dislocation structures are formed in the near-surface layer; formation of the dislocation loops takes place. Temperature rise of the system (aluminum substrate + nanoparticle) reduces the total dislocation length in the single crystal of aluminum; there is deeper penetration of the copper atoms in the aluminum at high temperatures. Average energy of the nanoparticles and room temperature of the system are optimal for production of high-quality layers of copper on the aluminum surface.

Relaxation mode analysis and Markov state relaxation mode analysis for chignolin in aqueous solution near a transition temperature

NASA Astrophysics Data System (ADS)

Mitsutake, Ayori; Takano, Hiroshi

2015-09-01

It is important to extract reaction coordinates or order parameters from protein simulations in order to investigate the local minimum-energy states and the transitions between them. The most popular method to obtain such data is principal component analysis, which extracts modes of large conformational fluctuations around an average structure. We recently applied relaxation mode analysis for protein systems, which approximately estimates the slow relaxation modes and times from a simulation and enables investigations of the dynamic properties underlying the structural fluctuations of proteins. In this study, we apply this relaxation mode analysis to extract reaction coordinates for a system in which there are large conformational changes such as those commonly observed in protein folding/unfolding. We performed a 750-ns simulation of chignolin protein near its folding transition temperature and observed many transitions between the most stable, misfolded, intermediate, and unfolded states. We then applied principal component analysis and relaxation mode analysis to the system. In the relaxation mode analysis, we could automatically extract good reaction coordinates. The free-energy surfaces provide a clearer understanding of the transitions not only between local minimum-energy states but also between the folded and unfolded states, even though the simulation involved large conformational changes. Moreover, we propose a new analysis method called Markov state relaxation mode analysis. We applied the new method to states with slow relaxation, which are defined by the free-energy surface obtained in the relaxation mode analysis. Finally, the relaxation times of the states obtained with a simple Markov state model and the proposed Markov state relaxation mode analysis are compared and discussed.

Data Validation Package - June 2016 Groundwater and Surface Water Sampling at the Green River, Utah, Disposal Site

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

Linard, Joshua; Price, Jeffrey

This event included annual sampling of groundwater and surface water locations at the Green River, Utah, Disposal Site. Sampling and analyses were conducted as specified in Sampling and Analysis Plan for US. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated, http://energy.gov/lrnldownloads/sampling-and- analysis-plan-us-department-energy-office-legacy-management-sites). Samples were collected from 15 monitoring wells and two surface locations at the disposal site as specified in the draft 2011 Ground Water Compliance Action Plan for the Green River, Utah, Disposal Site. Planned monitoring locations are shown in Attachment 1, Sampling and Analysis Work Order. A duplicate sample was collected from location 0179. Onemore » equipment blank was collected during this sampling event. Water levels were measured at all monitoring wells that were sampled. See Attachment 2, Trip Reports for additional details. The analytical data and associated qualifiers can be viewed in environmental database reports and are also available for viewing with dynamic mapping via the GEMS (Geospatial Environmental Mapping System) website at http://gems.lm.doe.gov/#. No issues were identified during the data validation process that requires additional action or follow-up.« less

Spatiotemporal variability of water and energy fluxes: TERENO- prealpine hydrometeorological data analysis and inverse modeling with GEOtop and PEST

NASA Astrophysics Data System (ADS)

Soltani, M.; Kunstmann, H.; Laux, P.; Mauder, M.

2016-12-01

In mountainous and prealpine regions echohydrological processes exhibit rapid changes within short distances due to the complex orography and strong elevation gradients. Water- and energy fluxes between the land surface and the atmosphere are crucial drivers for nearly all ecosystem processes. The aim of this research is to analyze the variability of surface water- and energy fluxes by both comprehensive observational hydrometeorological data analysis and process-based high resolution hydrological modeling for a mountainous and prealpine region in Germany. We particularly focus on the closure of the observed energy balance and on the added value of energy flux observations for parameter estimation in our hydrological model (GEOtop) by inverse modeling using PEST. Our study area is the catchment of the river Rott (55 km2), being part of the TERENO prealpine observatory in Southern Germany, and we focus particularly on the observations during the summer episode May to July 2013. We present the coupling of GEOtop and the parameter estimation tool PEST, which is based on the Gauss-Marquardt-Levenberg method, a gradient-based nonlinear parameter estimation algorithm. Estimation of the surface energy partitioning during the data analysis process revealed that the latent heat flux was considered as the main consumer of available energy. The relative imbalance was largest during nocturnal periods. An energy imbalance was observed at the eddy-covariance site Fendt due to either underestimated turbulent fluxes or overestimated available energy. The calculation of the simulated energy and water balances for the entire catchment indicated that 78% of net radiation leaves the catchment as latent heat flux, 17% as sensible heat, and 5% enters the soil in the form of soil heat flux. 45% of the catchment aggregated precipitation leaves the catchment as discharge and 55% as evaporation. Using the developed GEOtop-PEST interface, the hydrological model is calibrated by comparing simulated and observed discharge, soil moisture and -temperature, sensible-, latent-, and soil heat fluxes. A reasonable quality of fit could be achieved. Uncertainty- and covariance analyses are performed, allowing the derivation of confidence intervals for all estimated parameters.

Energy pumping analysis of skating motion in a half pipe and on a level surface

NASA Astrophysics Data System (ADS)

Feng, Z. C.; Xin, Ming

2015-01-01

In this paper, an energy pumping mechanism for locomotion is analysed. The pumping is accomplished by exerting forces perpendicular to the direction of motion. The paper attempts to demonstrate an interesting application of the classical mechanics to two sporting events: a person skating in a half pipe and a person travelling on a level surface on a skateboard. The equations of motion based on simplified mechanical models are derived using the Lagrange mechanics. The energy-pumping phenomenon is revealed through numerical simulations with simple pumping actions. The result presented in this paper can be used as an interesting class project in undergraduate mechanics or physics courses. It also motivates potential new applications of energy pumping in many engineering fields.

Investigation of wind turbine effects on Evapotranspiration using surface energy balance model based on satellite-derived data

NASA Astrophysics Data System (ADS)

hassanpour Adeh, E.; Higgins, C. W.

2014-12-01

Wind turbines have been introduced as an energy source that does not require a large expenditure of water. However, recent simulation results indicate that wind turbines increase evaporation rates from the nearby land. In this research the effect of wind energy on irrigated agriculture is determined using a Surface Energy Balance Algorithm (SEBAL) on Landsat data spanning a 30 year interval. The analysis allows the characterization of evapotranspiration (ET) before and after wind turbine installations. The time history of ET from Landsat data will be presented for several major wind farms across the US. These data will be used to determine the impact on water demand due to presence of wind turbines.

Studies of aircraft differential maneuvering. Report 75-27: Calculating of differential-turning barrier surfaces. Report 75-26: A user's guide to the aircraft energy-turn and tandem-motion computer programs. Report 75-7: A user's guide to the aircraft energy-turn hodograph program. [numerical analysis of tactics and aircraft maneuvers of supersonic attack aircraft

NASA Technical Reports Server (NTRS)

Kelley, H. J.; Lefton, L.

1976-01-01

The numerical analysis of composite differential-turn trajectory pairs was studied for 'fast-evader' and 'neutral-evader' attitude dynamics idealization for attack aircraft. Transversality and generalized corner conditions are examined and the joining of trajectory segments discussed. A criterion is given for the screening of 'tandem-motion' trajectory segments. Main focus is upon the computation of barrier surfaces. Fortunately, from a computational viewpoint, the trajectory pairs defining these surfaces need not be calculated completely, the final subarc of multiple-subarc pairs not being required. Some calculations for pairs of example aircraft are presented. A computer program used to perform the calculations is included.

Thermal radiation characteristics of nonisothermal cylindrical enclosures using a numerical ray tracing technique

NASA Technical Reports Server (NTRS)

Baumeister, Joseph F.

1990-01-01

Analysis of energy emitted from simple or complex cavity designs can lead to intricate solutions due to nonuniform radiosity and irradiation within a cavity. A numerical ray tracing technique was applied to simulate radiation propagating within and from various cavity designs. To obtain the energy balance relationships between isothermal and nonisothermal cavity surfaces and space, the computer code NEVADA was utilized for its statistical technique applied to numerical ray tracing. The analysis method was validated by comparing results with known theoretical and limiting solutions, and the electrical resistance network method. In general, for nonisothermal cavities the performance (apparent emissivity) is a function of cylinder length-to-diameter ratio, surface emissivity, and cylinder surface temperatures. The extent of nonisothermal conditions in a cylindrical cavity significantly affects the overall cavity performance. Results are presented over a wide range of parametric variables for use as a possible design reference.

Analysis of Water and Energy Budgets and Trends Using the NLDAS Monthly Data Sets

NASA Technical Reports Server (NTRS)

Vollmer, Bruce E.; Rui, Hualan; Mocko, David M.; Teng, William L.; Lei, Guang-Dih

2012-01-01

The North American Land Data Assimilation System (NLDAS) is a collaborative project between NASA GSFC, NOAA, Princeton University, and the University of Washington. NLDAS has created surface meteorological forcing data sets using the best-available observations and reanalyses. The forcing data sets are used to drive four separate land-surface models (LSMs), Mosaic, Noah, VIC, and SAC, to produce data sets of soil moisture, snow, runoff, and surface fluxes. NLDAS hourly data, accessible from the NASA GES DISC Hydrology Data Holdings Portal, http://disc.sci.gsfc.nasa.gov/hydrology/data-holdings, are widely used by various user communities in modeling, research, and applications, such as drought and flood monitoring, watershed and water quality management, and case studies of extreme events. More information is available at http://ldas.gsfc.nasa.gov/. To further facilitate analysis of water and energy budgets and trends, NLDAS monthly data sets have been recently released by NASA GES DISC.

Use of principle velocity patterns in the analysis of structural acoustic optimization.

PubMed

Johnson, Wayne M; Cunefare, Kenneth A

2007-02-01

This work presents an application of principle velocity patterns in the analysis of the structural acoustic design optimization of an eight ply composite cylindrical shell. The approach consists of performing structural acoustic optimizations of a composite cylindrical shell subject to external harmonic monopole excitation. The ply angles are used as the design variables in the optimization. The results of the ply angle design variable formulation are interpreted using the singular value decomposition of the interior acoustic potential energy. The decomposition of the acoustic potential energy provides surface velocity patterns associated with lower levels of interior noise. These surface velocity patterns are shown to correspond to those from the structural acoustic optimization results. Thus, it is demonstrated that the capacity to design multi-ply composite cylinders for quiet interiors is determined by how well the cylinder be can designed to exhibit particular surface velocity patterns associated with lower noise levels.

The quantitative analysis of silicon carbide surface smoothing by Ar and Xe cluster ions

NASA Astrophysics Data System (ADS)

Ieshkin, A. E.; Kireev, D. S.; Ermakov, Yu. A.; Trifonov, A. S.; Presnov, D. E.; Garshev, A. V.; Anufriev, Yu. V.; Prokhorova, I. G.; Krupenin, V. A.; Chernysh, V. S.

2018-04-01

The gas cluster ion beam technique was used for the silicon carbide crystal surface smoothing. The effect of processing by two inert cluster ions, argon and xenon, was quantitatively compared. While argon is a standard element for GCIB, results for xenon clusters were not reported yet. Scanning probe microscopy and high resolution transmission electron microscopy techniques were used for the analysis of the surface roughness and surface crystal layer quality. The gas cluster ion beam processing results in surface relief smoothing down to average roughness about 1 nm for both elements. It was shown that xenon as the working gas is more effective: sputtering rate for xenon clusters is 2.5 times higher than for argon at the same beam energy. High resolution transmission electron microscopy analysis of the surface defect layer gives values of 7 ± 2 nm and 8 ± 2 nm for treatment with argon and xenon clusters.

An improved quasi-diabatic representation of the 1, 2, 3{sup 1}A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

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

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Malbon, Christopher L., E-mail: clmalbon@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2016-03-28

In a recent work we constructed a quasi-diabatic representation, H{sup d}, of the 1, 2, 3{sup 1}A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That H{sup d} accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of H{sup d} for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accuratemore » H{sup d} compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data suggest an alternative interpretation of kinetic energy release measurements near λ{sub phot} ∼ 248 nm.« less

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

PubMed

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

2013-07-14

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

Dynamics of ice nucleation on water repellent surfaces.

PubMed

Alizadeh, Azar; Yamada, Masako; Li, Ri; Shang, Wen; Otta, Shourya; Zhong, Sheng; Ge, Liehui; Dhinojwala, Ali; Conway, Ken R; Bahadur, Vaibhav; Vinciquerra, A Joseph; Stephens, Brian; Blohm, Margaret L

2012-02-14

Prevention of ice accretion and adhesion on surfaces is relevant to many applications, leading to improved operation safety, increased energy efficiency, and cost reduction. Development of passive nonicing coatings is highly desirable, since current antiicing strategies are energy and cost intensive. Superhydrophobicity has been proposed as a lead passive nonicing strategy, yet the exact mechanism of delayed icing on these surfaces is not clearly understood. In this work, we present an in-depth analysis of ice formation dynamics upon water droplet impact on surfaces with different wettabilities. We experimentally demonstrate that ice nucleation under low-humidity conditions can be delayed through control of surface chemistry and texture. Combining infrared (IR) thermometry and high-speed photography, we observe that the reduction of water-surface contact area on superhydrophobic surfaces plays a dual role in delaying nucleation: first by reducing heat transfer and second by reducing the probability of heterogeneous nucleation at the water-substrate interface. This work also includes an analysis (based on classical nucleation theory) to estimate various homogeneous and heterogeneous nucleation rates in icing situations. The key finding is that ice nucleation delay on superhydrophobic surfaces is more prominent at moderate degrees of supercooling, while closer to the homogeneous nucleation temperature, bulk and air-water interface nucleation effects become equally important. The study presented here offers a comprehensive perspective on the efficacy of textured surfaces for nonicing applications.

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

PubMed

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

2017-07-03

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

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

Contamination and Surface Preparation Effects on Composite Bonding

NASA Technical Reports Server (NTRS)

Kutscha, Eileen O.; Vahey, Paul G.; Belcher, Marcus A.; VanVoast, Peter J.; Grace, William B.; Blohowiak, Kay Y.; Palmieri, Frank L.; Connell, John W.

2017-01-01

Results presented here demonstrate the effect of several prebond surface contaminants (hydrocarbon, machining fluid, latex, silicone, peel ply residue, release film) on bond quality, as measured by fracture toughness and failure modes of carbon fiber reinforced epoxy substrates bonded in secondary and co-bond configurations with paste and film adhesives. Additionally, the capability of various prebond surface property measurement tools to detect contaminants and potentially predict subsequent bond performance of three different adhesives is also shown. Surface measurement methods included water contact angle, Dyne solution wettability, optically stimulated electron emission spectroscopy, surface free energy, inverse gas chromatography, and Fourier transform infrared spectroscopy with chemometrics analysis. Information will also be provided on the effectiveness of mechanical and energetic surface treatments to recover a bondable surface after contamination. The benefits and drawbacks of the various surface analysis tools to detect contaminants and evaluate prebond surfaces after surface treatment were assessed as well as their ability to correlate to bond performance. Surface analysis tools were also evaluated for their potential use as in-line quality control of adhesive bonding parameters in the manufacturing environment.

First-principles atomistic Wulff constructions for an equilibrium rutile TiO2 shape modeling

NASA Astrophysics Data System (ADS)

Jiang, Fengzhou; Yang, Lei; Zhou, Dali; He, Gang; Zhou, Jiabei; Wang, Fanhou; Chen, Zhi-Gang

2018-04-01

Identifying the exposed surfaces of rutile TiO2 crystal is crucial for its industry application and surface engineering. In this study, the shape of the rutile TiO2 was constructed by applying equilibrium thermodynamics of TiO2 crystals via first-principles density functional theory (DFT) and Wulff principles. From the DFT calculations, the surface energies of six low-index stoichiometric facets of TiO2 are determined after the calibrations of crystal structure. And then, combined surface energy calculations and Wulff principles, a geometric model of equilibrium rutile TiO2 is built up, which is coherent with the typical morphology of fully-developed equilibrium TiO2 crystal. This study provides fundamental theoretical guidance for the surface analysis and surface modification of the rutile TiO2-based materials from experimental research to industry manufacturing.

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.

Analysing surface energy balance closure and partitioning over a semi-arid savanna FLUXNET site in Skukuza, Kruger National Park, South Africa

NASA Astrophysics Data System (ADS)

Majozi, Nobuhle P.; Mannaerts, Chris M.; Ramoelo, Abel; Mathieu, Renaud; Nickless, Alecia; Verhoef, Wouter

2017-07-01

Flux towers provide essential terrestrial climate, water, and radiation budget information needed for environmental monitoring and evaluation of climate change impacts on ecosystems and society in general. They are also intended for calibration and validation of satellite-based Earth observation and monitoring efforts, such as assessment of evapotranspiration from land and vegetation surfaces using surface energy balance approaches. In this paper, 15 years of Skukuza eddy covariance data, i.e. from 2000 to 2014, were analysed for surface energy balance closure (EBC) and partitioning. The surface energy balance closure was evaluated using the ordinary least squares regression (OLS) of turbulent energy fluxes (sensible (H) and latent heat (LE)) against available energy (net radiation (Rn) less soil heat (G)), and the energy balance ratio (EBR). Partitioning of the surface energy during the wet and dry seasons was also investigated, as well as how it is affected by atmospheric vapour pressure deficit (VPD), and net radiation. After filtering years with low-quality data (2004-2008), our results show an overall mean EBR of 0.93. Seasonal variations of EBR also showed the wet season with 1.17 and spring (1.02) being closest to unity, with the dry season (0.70) having the highest imbalance. Nocturnal surface energy closure was very low at 0.26, and this was linked to low friction velocity during night-time, with results showing an increase in closure with increase in friction velocity. The energy partition analysis showed that sensible heat flux is the dominant portion of net radiation, especially between March and October, followed by latent heat flux, and lastly the soil heat flux, and during the wet season where latent heat flux dominated sensible heat flux. An increase in net radiation was characterized by an increase in both LE and H, with LE showing a higher rate of increase than H in the wet season, and the reverse happening during the dry season. An increase in VPD is correlated with a decrease in LE and increase in H during the wet season, and an increase in both fluxes during the dry season.

Quantitative analysis of doped/undoped ZnO nanomaterials using laser assisted atom probe tomography: Influence of the analysis parameters

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

Amirifar, Nooshin; Lardé, Rodrigue, E-mail: rodrigue.larde@univ-rouen.fr; Talbot, Etienne

2015-12-07

In the last decade, atom probe tomography has become a powerful tool to investigate semiconductor and insulator nanomaterials in microelectronics, spintronics, and optoelectronics. In this paper, we report an investigation of zinc oxide nanostructures using atom probe tomography. We observed that the chemical composition of zinc oxide is strongly dependent on the analysis parameters used for atom probe experiments. It was observed that at high laser pulse energies, the electric field at the specimen surface is strongly dependent on the crystallographic directions. This dependence leads to an inhomogeneous field evaporation of the surface atoms, resulting in unreliable measurements. We showmore » that the laser pulse energy has to be well tuned to obtain reliable quantitative chemical composition measurements of undoped and doped ZnO nanomaterials.« less

Apu/hydraulic/actuator Subsystem Computer Simulation. Space Shuttle Engineering and Operation Support, Engineering Systems Analysis. [for the space shuttle

NASA Technical Reports Server (NTRS)

1975-01-01

Major developments are examined which have taken place to date in the analysis of the power and energy demands on the APU/Hydraulic/Actuator Subsystem for space shuttle during the entry-to-touchdown (not including rollout) flight regime. These developments are given in the form of two subroutines which were written for use with the Space Shuttle Functional Simulator. The first subroutine calculates the power and energy demand on each of the three hydraulic systems due to control surface (inboard/outboard elevons, rudder, speedbrake, and body flap) activity. The second subroutine incorporates the R. I. priority rate limiting logic which limits control surface deflection rates as a function of the number of failed hydraulic. Typical results of this analysis are included, and listings of the subroutines are presented in appendicies.

Highly sensitive solids mass spectrometer uses inert-gas ion source

NASA Technical Reports Server (NTRS)

1966-01-01

Mass spectrometer provides a recorded analysis of solid material surfaces and bulk. A beam of high-energy inert-gas ions bombards the surface atoms of a sample and converts a percentage into an ionized vapor. The mass spectrum analyzer separates the vapor ionic constituents by mass-to-charge ratio.

On the strain energy of laminated composite plates

NASA Technical Reports Server (NTRS)

Atilgan, Ali R.; Hodges, Dewey H.

1991-01-01

The present effort to obtain the asymptotically correct form of the strain energy in inhomogeneous laminated composite plates proceeds from the geometrically nonlinear elastic theory-based three-dimensional strain energy by decomposing the nonlinear three-dimensional problem into a linear, through-the-thickness analysis and a nonlinear, two-dimensional analysis analyzing plate formation. Attention is given to the case in which each lamina exhibits material symmetry about its middle surface, deriving closed-form analytical expressions for the plate elastic constants and the displacement and strain distributions through the plate's thickness. Despite the simplicity of the plate strain energy's form, there are no restrictions on the magnitudes of displacement and rotation measures.

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

PubMed

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

2015-07-01

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

Structure function analysis of two-scale Scalar Ramps. Part II: Coherent structure scaling and surface renewal applications

USDA-ARS?s Scientific Manuscript database

Structure functions are used to study the dissipation and inertial range scales of turbulent energy, to parameterize remote turbulence measurements, and to characterize ramp features in the turbulent field. The ramp features are associated with turbulent coherent structures, which dominate energy a...

Comparison and Analysis of Energy Performance of Baseline and Enhanced Temporary Army Shelters

DTIC Science & Technology

2015-09-01

modeling .................................................................................................... 37 4.4 Predicted vs. field- measured data...with remote access capability ......................... 35 4-2 Direct normal solar radiation measured at weather station and estimated with the... Measured global horizontal radiation and EnergyPlus calculated incident solar radiation on a horizontal surface

Energetics of oscillating lifting surfaces using integral conservation laws

NASA Technical Reports Server (NTRS)

Ahmadi, Ali R.; Widnall, Sheila E.

1987-01-01

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

Uncertainty analysis of the Operational Simplified Surface Energy Balance (SSEBop) model at multiple flux tower sites

USGS Publications Warehouse

Chen, Mingshi; Senay, Gabriel B.; Singh, Ramesh K.; Verdin, James P.

2016-01-01

Evapotranspiration (ET) is an important component of the water cycle – ET from the land surface returns approximately 60% of the global precipitation back to the atmosphere. ET also plays an important role in energy transport among the biosphere, atmosphere, and hydrosphere. Current regional to global and daily to annual ET estimation relies mainly on surface energy balance (SEB) ET models or statistical and empirical methods driven by remote sensing data and various climatological databases. These models have uncertainties due to inevitable input errors, poorly defined parameters, and inadequate model structures. The eddy covariance measurements on water, energy, and carbon fluxes at the AmeriFlux tower sites provide an opportunity to assess the ET modeling uncertainties. In this study, we focused on uncertainty analysis of the Operational Simplified Surface Energy Balance (SSEBop) model for ET estimation at multiple AmeriFlux tower sites with diverse land cover characteristics and climatic conditions. The 8-day composite 1-km MODerate resolution Imaging Spectroradiometer (MODIS) land surface temperature (LST) was used as input land surface temperature for the SSEBop algorithms. The other input data were taken from the AmeriFlux database. Results of statistical analysis indicated that the SSEBop model performed well in estimating ET with an R2 of 0.86 between estimated ET and eddy covariance measurements at 42 AmeriFlux tower sites during 2001–2007. It was encouraging to see that the best performance was observed for croplands, where R2 was 0.92 with a root mean square error of 13 mm/month. The uncertainties or random errors from input variables and parameters of the SSEBop model led to monthly ET estimates with relative errors less than 20% across multiple flux tower sites distributed across different biomes. This uncertainty of the SSEBop model lies within the error range of other SEB models, suggesting systematic error or bias of the SSEBop model is within the normal range. This finding implies that the simplified parameterization of the SSEBop model did not significantly affect the accuracy of the ET estimate while increasing the ease of model setup for operational applications. The sensitivity analysis indicated that the SSEBop model is most sensitive to input variables, land surface temperature (LST) and reference ET (ETo); and parameters, differential temperature (dT), and maximum ET scalar (Kmax), particularly during the non-growing season and in dry areas. In summary, the uncertainty assessment verifies that the SSEBop model is a reliable and robust method for large-area ET estimation. The SSEBop model estimates can be further improved by reducing errors in two input variables (ETo and LST) and two key parameters (Kmax and dT).

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

The structure of reconstructed chalcopyrite surfaces

NASA Astrophysics Data System (ADS)

Thinius, Sascha; Islam, Mazharul M.; Bredow, Thomas

2018-03-01

Chalcopyrite (CuFeS2) surfaces are of major interest for copper exploitation in aqueous solution, called leaching. Since leaching is a surface process knowledge of the surface structure, bonding pattern and oxidation states is important for improving the efficiency. At present such information is not available from experimental studies. Therefore a detailed computational study of chalcopyrite surfaces is performed. The structures of low-index stoichiometric chalcopyrite surfaces {hkl} h, k, l ∈ {0, 1, 2} have been studied with density functional theory (DFT) and global optimization strategies. We have applied ab initio molecular dynamics (MD) in combination with simulated annealing (SA) in order to explore possible reconstructions via a minima hopping (MH) algorithm. In almost all cases reconstruction involving substantial rearrangement has occurred accompanied by reduction of the surface energy. The analysis of the change in the coordination sphere and migration during reconstruction reveals that S-S dimers are formed on the surface. Further it was observed that metal atoms near the surface move toward the bulk forming metal alloys passivated by sulfur. The obtained surface energies of reconstructed surfaces are in the range of 0.53-0.95 J/m2.

Towards an understanding of coupled physical and biological processes in the cultivated Sahel - 1. Energy and water

NASA Astrophysics Data System (ADS)

Ramier, David; Boulain, Nicolas; Cappelaere, Bernard; Timouk, Franck; Rabanit, Manon; Lloyd, Colin R.; Boubkraoui, Stéphane; Métayer, Frédéric; Descroix, Luc; Wawrzyniak, Vincent

2009-08-01

SummaryThis paper presents an analysis of the coupled cycling of energy and water by semi-arid Sahelian surfaces, based on two years of continuous vertical flux measurements from two homogeneous recording stations in the Wankama catchment, in the West Niger meso-site of the AMMA project. The two stations, sited in a millet field and in a semi-natural fallow savanna plot, sample the two dominant land cover types in this area typical of the cultivated Sahel. The 2-year study period enables an analysis of seasonal variations over two full wet-dry seasons cycles, characterized by two contrasted rain seasons that allow capturing a part of the interannual variability. All components of the surface energy budget (four-component radiation budget, soil heat flux and temperature, eddy fluxes) are measured independently, allowing for a quality check through analysis of the energy balance closure. Water cycle monitoring includes rainfall, evapotranspiration (from vapour eddy flux), and soil moisture at six depths. The main modes of observed variability are described, for the various energy and hydrological variables investigated. Results point to the dominant role of water in the energy cycle variability, be it seasonal, interannual, or between land cover types. Rainfall is responsible for nearly as much seasonal variations of most energy-related variables as solar forcing. Depending on water availability and plant requirements, evapotranspiration pre-empts the energy available from surface forcing radiation, over the other dependent processes (sensible and ground heat, outgoing long wave radiation). In the water budget, pre-emption by evapotranspiration leads to very large variability in soil moisture and in deep percolation, seasonally, interannually, and between vegetation types. The wetter 2006 season produced more evapotranspiration than 2005 from the fallow but not from the millet site, reflecting differences in plant development. Rain-season evapotranspiration is nearly always lower at the millet site. Higher soil moisture at this site suggests that this difference arises from lower vegetation requirements rather than from lower infiltration/higher runoff. This difference is partly compensated for during the next dry season. Effects of water and vegetation on the energy budget appear to occur more through latent heat than through albedo. A large part of albedo variability comes from soil wetting and drying. Prior to the onset of monsoon rain, the change in air mass temperature and wind produces, through modulation of sensible heat, a marked chilling effect on the components of the surface energy budget.

Using machine learning to produce near surface soil moisture estimates from deeper in situ records at U.S. Climate Reference Network (USCRN) locations: Analysis and applications to AMSR-E satellite validation

USDA-ARS?s Scientific Manuscript database

Surface soil moisture is critical parameter for understanding the energy flux at the land atmosphere boundary. Weather modeling, climate prediction, and remote sensing validation are some of the applications for surface soil moisture information. The most common in situ measurement for these purpo...

Sensitivity of land surface modeling to parameters: An uncertainty quantification method applied to the Community Land Model

NASA Astrophysics Data System (ADS)

Ricciuto, D. M.; Mei, R.; Mao, J.; Hoffman, F. M.; Kumar, J.

2015-12-01

Uncertainties in land parameters could have important impacts on simulated water and energy fluxes and land surface states, which will consequently affect atmospheric and biogeochemical processes. Therefore, quantification of such parameter uncertainties using a land surface model is the first step towards better understanding of predictive uncertainty in Earth system models. In this study, we applied a random-sampling, high-dimensional model representation (RS-HDMR) method to analyze the sensitivity of simulated photosynthesis, surface energy fluxes and surface hydrological components to selected land parameters in version 4.5 of the Community Land Model (CLM4.5). Because of the large computational expense of conducting ensembles of global gridded model simulations, we used the results of a previous cluster analysis to select one thousand representative land grid cells for simulation. Plant functional type (PFT)-specific uniform prior ranges for land parameters were determined using expert opinion and literature survey, and samples were generated with a quasi-Monte Carlo approach-Sobol sequence. Preliminary analysis of 1024 simulations suggested that four PFT-dependent parameters (including slope of the conductance-photosynthesis relationship, specific leaf area at canopy top, leaf C:N ratio and fraction of leaf N in RuBisco) are the dominant sensitive parameters for photosynthesis, surface energy and water fluxes across most PFTs, but with varying importance rankings. On the other hand, for surface ans sub-surface runoff, PFT-independent parameters, such as the depth-dependent decay factors for runoff, play more important roles than the previous four PFT-dependent parameters. Further analysis by conditioning the results on different seasons and years are being conducted to provide guidance on how climate variability and change might affect such sensitivity. This is the first step toward coupled simulations including biogeochemical processes, atmospheric processes or both to determine the full range of sensitivity of Earth system modeling to land-surface parameters. This can facilitate sampling strategies in measurement campaigns targeted at reduction of climate modeling uncertainties and can also provide guidance on land parameter calibration for simulation optimization.

Multicriteria analysis for sources of renewable energy using data from remote sensing

NASA Astrophysics Data System (ADS)

Matejicek, L.

2015-04-01

Renewable energy sources are major components of the strategy to reduce harmful emissions and to replace depleting fossil energy resources. Data from remote sensing can provide information for multicriteria analysis for sources of renewable energy. Advanced land cover quantification makes it possible to search for suitable sites. Multicriteria analysis, together with other data, is used to determine the energy potential and socially acceptability of suggested locations. The described case study is focused on an area of surface coal mines in the northwestern region of the Czech Republic, where the impacts of surface mining and reclamation constitute a dominant force in land cover changes. High resolution satellite images represent the main input datasets for identification of suitable sites. Solar mapping, wind predictions, the location of weirs in watersheds, road maps and demographic information complement the data from remote sensing for multicriteria analysis, which is implemented in a geographic information system (GIS). The input spatial datasets for multicriteria analysis in GIS are reclassified to a common scale and processed with raster algebra tools to identify suitable sites for sources of renewable energy. The selection of suitable sites is limited by the CORINE land cover database to mining and agricultural areas. The case study is focused on long term land cover changes in the 1985-2015 period. Multicriteria analysis based on CORINE data shows moderate changes in mapping of suitable sites for utilization of selected sources of renewable energy in 1990, 2000, 2006 and 2012. The results represent map layers showing the energy potential on a scale of a few preference classes (1-7), where the first class is linked to minimum preference and the last class to maximum preference. The attached histograms show the moderate variability of preference classes due to land cover changes caused by mining activities. The results also show a slight increase in the more preferred classes for utilization of sources of renewable energy due to an increase area of reclaimed sites. Using data from remote sensing, such as the multispectral images and the CORINE land cover datasets, can reduce the financial resources currently required for finding and assessing suitable areas.

Data Validation Package June 2016 Groundwater and Surface Water Sampling at the Old and New Rifle, Colorado, Processing Sites September 2016

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

Bush, Richard; Lemke, Peter

Sampling Period: June 14–17 and July 7, 2016. Water samples were collected from 36 locations at New Rifle and Old Rifle, Colorado, Disposal/Processing Sites. Planned monitoring locations are shown in Attachment 1, Sampling and Analysis Work Order. Duplicate samples were collected from New Rifle locations 0216 and 0855, and Old Rifle location 0655. One equipment blank was collected after decontamination of non-dedicated equipment used to collect one surface water sample. See Attachment 2, Trip Report for additional details. Sampling and analyses were conducted as specified in the Sampling and Analysis Plan for U.S. Department of Energy Office of Legacy Managementmore » Sites (LMS/PRO/S04351, continually updated, http://energy.gov/lm/downloads/sampling-and- analysis-plan-us-department-energy-office-legacy-management-sites). New Rifle Site Samples were collected at the New Rifle site from 16 monitoring wells and 7 surface locations in compliance with the December 2008 Groundwater Compliance Action Plan [GCAP] for the New Rifle, Colorado, Processing Site (LMS/RFN/S01920). Monitoring well 0216 could not be sampled in June because it was surrounded by standing water due to the high river stage from spring runoff, it was later sampled in July. Monitoring well 0635 and surface location 0322 could not be sampled because access through the elk fence along Interstate 70 has not been completed at this time. Old Rifle Site Samples were collected at the Old Rifle site from eight monitoring wells and five surface locations in compliance with the December 2001 Ground Water Compliance Action Plan for the Old Rifle, Colorado, UMTRA Project Site (GJ0-2000-177-TAR).« less

Laser shock wave assisted patterning on NiTi shape memory alloy surfaces

NASA Astrophysics Data System (ADS)

Seyitliyev, Dovletgeldi; Li, Peizhen; Kholikov, Khomidkhodza; Grant, Byron; Karaca, Haluk E.; Er, Ali O.

2017-02-01

An advanced direct imprinting method with low cost, quick, and less environmental impact to create thermally controllable surface pattern using the laser pulses is reported. Patterned micro indents were generated on Ni50Ti50 shape memory alloys (SMA) using an Nd:YAG laser operating at 1064 nm combined with suitable transparent overlay, a sacrificial layer of graphite, and copper grid. Laser pulses at different energy densities which generates pressure pulses up to 10 GPa on the surface was focused through the confinement medium, ablating the copper grid to create plasma and transferring the grid pattern onto the NiTi surface. Scanning electron microscope (SEM) and optical microscope images of square pattern with different sizes were studied. One dimensional profile analysis shows that the depth of the patterned sample initially increase linearly with the laser energy until 125 mJ/pulse where the plasma further absorbs and reflects the laser beam. In addition, light the microscope image show that the surface of NiTi alloy was damaged due to the high power laser energy which removes the graphite layer.

A DFT study of ethanol adsorption and decomposition on α-Al2O3(0 0 0 1) surface

NASA Astrophysics Data System (ADS)

Chiang, Hsin-Ni; Nachimuthu, Santhanamoorthi; Cheng, Ya-Chin; Damayanti, Nur Pradani; Jiang, Jyh-Chiang

2016-02-01

Ethanol adsorption and decomposition on the clean α-Al2O3(0 0 0 1) surface have been systematically investigated by density functional theory calculations. The nature of the surface-ethanol bonding has studied through the density of states (DOS) and the electron density difference (EDD) contour plots. The DOS patterns confirm that the lone pair electrons of EtOH are involved in the formation of a surface Alsbnd O dative bond and the EDD plots provide evidences for the bond weakening/forming, which are consistent with the DOS analysis. Our ethanol decomposition results indicate that ethanol dehydration to ethylene (CH3CH2OH(a) → C2H4(g) + OH(a) + H(a)), is the main reaction pathway with the energy barrier of 1.46 eV. Although the cleavage of the hydroxyl group of ethanol has lower energy barrier, the further decomposition of ethoxy owns much higher energy barrier.

Scalable patterning using laser-induced shock waves

NASA Astrophysics Data System (ADS)

Ilhom, Saidjafarzoda; Kholikov, Khomidkhodza; Li, Peizhen; Ottman, Claire; Sanford, Dylan; Thomas, Zachary; San, Omer; Karaca, Haluk E.; Er, Ali O.

2018-04-01

An advanced direct imprinting method with low cost, quick, and minimal environmental impact to create a thermally controllable surface pattern using the laser pulses is reported. Patterned microindents were generated on Ni50Ti50 shape memory alloys and aluminum using an Nd: YAG laser operating at 1064 nm combined with a suitable transparent overlay, a sacrificial layer of graphite, and copper grid. Laser pulses at different energy densities, which generate pressure pulses up to a few GPa on the surface, were focused through the confinement medium, ablating the copper grid to create plasma and transferring the grid pattern onto the surface. Scanning electron microscope and optical microscope images show that various patterns were obtained on the surface with high fidelity. One-dimensional profile analysis indicates that the depth of the patterned sample initially increases with the laser energy and later levels off. Our simulations of laser irradiation process also confirm that high temperature and high pressure could be generated when the laser energy density of 2 J/cm2 is used.

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

NASA Technical Reports Server (NTRS)

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

1991-01-01

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

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

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

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

2015-05-21

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

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

NASA Technical Reports Server (NTRS)

Lambrecht, Walter R. L.

1992-01-01

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

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

PubMed

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

2015-03-01

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

Hydration and Thermal Expansion in Anatase Nanoparticles

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

Zhu, He; Li, Qiang; Ren, Yang

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

Surface degradation of polymer insulators under accelerated climatic aging in weather-ometer

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

Xu, G.; McGrath, P.B.; Burns, C.W.

1996-12-31

Climatic aging experiments were conducted on two types of outdoor polymer insulators by using a programmable weather-ometer. The housing materials for the insulators were silicone rubber (SR) and ethylene propylene diene monomer (EPDM). The accelerated aging stresses were comprised of ultraviolet radiation, elevated temperature, temperature cycling, thermal shock and high humidity. Their effects on the insulator surface conditions and electrical performance wee examined through visual inspection and SEM studies, contact angle measurements, thermogravimetric analysis (TGA), energy dispersive spectroscopy (EDS) analysis, and 50% impulse flashover voltage tests. The results showed a significant damage on the insulator surface caused by some ofmore » the imposed aging stresses. The EDS analysis suggested a photooxidation process that happened on the insulator surface during the aging period.« less

A high-resolution simulation of Supertyphoon Rammasun (2014)—Part I: Model verification and surface energetics analysis

NASA Astrophysics Data System (ADS)

Zhang, Xinghai; Duan, Yihong; Wang, Yuqing; Wei, Na; Hu, Hao

2017-06-01

A 72-h high-resolution simulation of Supertyphoon Rammasun (2014) is performed using the Advanced Research Weather Research and Forecasting model. The model covers an initial 18-h spin-up, the 36-h rapid intensification (RI) period in the northern South China Sea, and the 18-h period of weakening after landfall. The results show that the model reproduces the track, intensity, structure of the storm, and environmental circulations reasonably well. Analysis of the surface energetics under the storm indicates that the storm's intensification is closely related to the net energy gain rate ( ɛ g), defined as the difference between the energy production ( P D) due to surface entropy flux and the energy dissipation ( D S) due to surface friction near the radius of maximum wind (RMW). Before and during the RI stage, the ɛ g is high, indicating sufficient energy supply for the storm to intensify. However, the ɛ g decreases rapidly as the storm quickly intensifies, because the DS increases more rapidly than the P D near the RMW. By the time the storm reaches its peak intensity, the D S is about 20% larger than the P D near the RMW, leading to a local energetics deficit under the eyewall. During the mature stage, the P D and D S can reach a balance within a radius of 86 km from the storm center (about 2.3 times the RMW). This implies that the local P D under the eyewall is not large enough to balance the D S, and the radially inward energy transport from outside the eyewall must play an important role in maintaining the storm's intensity, as well as its intensification.

Thermal Characteristics of Urban Landscapes

NASA Technical Reports Server (NTRS)

Luvall, Jeffrey C.; Quattrochi, Dale A.

1998-01-01

Although satellite data are very useful for analysis of the urban heat island effect at a coarse scale, they do not lend themselves to developing a better understanding of which surfaces across the city contribute or drive the development of the urban heat island effect. Analysis of thermal energy responses for specific or discrete surfaces typical of the urban landscape (e.g., asphalt, building rooftops, vegetation) requires measurements at a very fine spatial scale (i.e., less than 15 m) to adequately resolve these surfaces and their attendant thermal energy regimes. Additionally, very fine scale spatial resolution thermal infrared data, such as that obtained from aircraft, are very useful for demonstrating to planning officials, policy makers, and the general populace the benefits of the urban forest. These benefits include mitigating the urban heat island effect, making cities more aesthetically pleasing and more habitable environments, and aid in overall cooling of the community. High spatial resolution thermal data are required to quantify how artificial surfaces within the city contribute to an increase in urban heating and the benefit of cool surfaces (e.g., surface coatings that reflect much of the incoming solar radiation as opposed to absorbing it thereby lowering urban temperatures). The TRN (thermal response number) is a technique using aircraft remotely sensed surface temperatures to quantify the thermal response of urban surfaces. The TRN was used to quantify the thermal response of various urban surface types ranging from completely vegetated surfaces to asphalt and concrete parking lots for Huntsville, AL.

Defining the Magnitude: Patterns, Regularities and Direct TOA-Surface Flux Relationships in the 15-Year Long CERES Satellite Data — Observations, Model and Theory

NASA Astrophysics Data System (ADS)

Zagoni, M.

2017-12-01

Over the past fifteen years, the NASA Clouds and the Earth's Radiant Energy System (CERES) satellite mission has provided the scientific community with the most reliable Earth radiation budget data. This presentation offers quantitative assessment of the published CERES Energy Balanced and Filled (EBAF) Edition 2.8 and Edition 4.0 data products, and reveals several internal patterns, ratios and regularities within the annual global mean flux components of the all-sky and clear-sky surface and atmospheric energy budgets. The found patterns, among others, include: (i) direct relationships between the top-of-atmosphere (TOA) radiative and surface radiative and non-radiative fluxes (contradicting the expectation that TOA and surface fluxes are physically decoupled); (ii) integer ratios and relationships between the absorbed and emitted surface and atmospheric energy flow elements; and (iii) definite connections among the clear-sky and the all-sky shortwave, longwave and non-radiative (turbulent) flux elements and the corresponding greenhouse effect. Comparison between the EBAF Ed2.8 and Ed4.0 SFC and TOA data products and trend analyses of the normalized clear-sky and all-sky greenhouse factors are presented. Longwave cloud radiative effect (LW CRE) proved to be playing a principal role in organizing the found numerical patterns in the surface and atmospheric energy flow components. All of the revealed structures are quantitatively valid within the one-sigma range of uncertainty of the involved individual flux elements. This presentation offers a conceptual framework to interpret the found relationships and shows how the observed CERES fluxes can be deduced from this proposed physical model. An important conclusion drawn from our analysis is that the internal atmospheric and surface energy flow system forms a definite structure and seems to be more constrained to the incoming solar energy than previously thought.

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).

Apparatus and method for transient thermal infrared emission spectrometry

DOEpatents

McClelland, John F.; Jones, Roger W.

1991-12-24

A method and apparatus for enabling analysis of a solid material (16, 42) by applying energy from an energy source (20, 70) top a surface region of the solid material sufficient to cause transient heating in a thin surface layer portion of the solid material (16, 42) so as to enable transient thermal emission of infrared radiation from the thin surface layer portion, and by detecting with a spectrometer/detector (28, 58) substantially only the transient thermal emission of infrared radiation from the thin surface layer portion of the solid material. The detected transient thermal emission of infrared radiation is sufficiently free of self-absorption by the solid material of emitted infrared radiation, so as to be indicative of characteristics relating to molecular composition of the solid material.

Transient finite element analysis of electric double layer using Nernst-Planck-Poisson equations with a modified Stern layer.

PubMed

Lim, Jongil; Whitcomb, John; Boyd, James; Varghese, Julian

2007-01-01

A finite element implementation of the transient nonlinear Nernst-Planck-Poisson (NPP) and Nernst-Planck-Poisson-modified Stern (NPPMS) models is presented. The NPPMS model uses multipoint constraints to account for finite ion size, resulting in realistic ion concentrations even at high surface potential. The Poisson-Boltzmann equation is used to provide a limited check of the transient models for low surface potential and dilute bulk solutions. The effects of the surface potential and bulk molarity on the electric potential and ion concentrations as functions of space and time are studied. The ability of the models to predict realistic energy storage capacity is investigated. The predicted energy is much more sensitive to surface potential than to bulk solution molarity.

A project summary: Water and energy budget assessment for a non-tidal wetland in the Sacramento-San Joaquin delta

USGS Publications Warehouse

Anderson, Frank E.; Snyder, R.L.; Paw, U.K.T.; Drexler, Judith Z.

2004-01-01

The methods used to obtain universal cover coefficient (Kc) values for a non-tidal restored wetland in the Sacramento-San Joaquin river delta, US, during the summer of the year 2002 and to investigate possible differences during changing wind patterns are described. A micrometeorological tower over the wetland was established to quantify actual evapotranspiration (ETa) rates and surface energy fluxes for water and energy budget analysis. The eddy-covariance (EC) system was used to measure the surface energy budget data in the period from May 23 to November 6, 2002. The results show that K c values should be lower during westerly than northerly wind events during the midseason period due to the reduced vapor pressure deficit.

Laser modification of graphene oxide layers

NASA Astrophysics Data System (ADS)

Malinský, Petr; Macková, Anna; Cutroneo, Mariapompea; Siegel, Jakub; Bohačová, Marie; Klímova, Kateřina; Švorčík, Václav; Sofer, Zdenĕk

2018-01-01

The effect of linearly polarized laser irradiation with various energy densities was successfully used for reduction of graphene oxide (GO). The ion beam analytical methods (RBS, ERDA) were used to follow the elemental composition which is expected as the consequence of GO reduction. The chemical composition analysis was accompanied by structural study showing changed functionalities in the irradiated GO foils using spectroscopy techniques including XPS, FTIR and Raman spectroscopy. The AFM was employed to identify the surface morphology and electric properties evolution were subsequently studied using standard two point method measurement. The used analytical methods report on reduction of irradiated graphene oxide on the surface and the decrease of surface resistivity as a growing function of the laser beam energy density.

Fire-induced albedo change and surface radiative forcing in sub-Saharan Africa savanna ecosystems: Implications for the energy balance

NASA Astrophysics Data System (ADS)

Dintwe, Kebonye; Okin, Gregory S.; Xue, Yongkang

2017-06-01

Surface albedo is a critical parameter that controls surface energy balance. In dryland ecosystems, fires play a significant role in decreasing surface albedo, resulting in positive radiative forcing. Here we investigate the long-term effect of fire on surface albedo. We devised a method to calculate short-, medium-, and long-term effect of fire-induced radiative forcing and their relative effects on energy balance. We used Moderate Resolution Imaging Spectroradiometer (MODIS) data in our analysis, covering different vegetation classes in sub-Saharan Africa (SSA). Our analysis indicated that mean short-term fire-induced albedo change in SSA was -0.022, -0.035, and -0.041 for savannas, shrubland, and grasslands, respectively. At regional scale, mean fire-induced albedo change in savannas was -0.018 and -0.024 for northern sub-Saharan of Africa and the southern hemisphere Africa, respectively. The short-term mean fire-induced radiative forcing in burned areas in sub-Saharan Africa (SSA) was 5.41 W m-2, which contributed continental and global radiative forcings of 0.25 and 0.058 W m-2, respectively. The impact of fire in surface albedo has long-lasting effects that varies with vegetation type. The long-term energetic effects of fire-induced albedo change and associated radiative forcing were, on average, more than 19 times greater across SSA than the short-term effects, suggesting that fires exerted far more radiative forcing than previously thought. Taking into account the actual duration of fire's effect on surface albedo, we conclude that the contribution of SSA fires, globally and throughout the year, is 0.12 W m-2. These findings provide crucial information on possible impact of fire on regional climate variability.

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

NASA Astrophysics Data System (ADS)

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

2013-09-01

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

Exact surface-plasmon polariton solutions at a lossy interface.

PubMed

Norrman, Andreas; Setälä, Tero; Friberg, Ari T

2013-04-01

Making use of a rigorous electromagnetic treatment, we demonstrate that the approximate results that are customarily employed for the analysis of a plasmon field at a metal/dielectric boundary are incorrect even in some situations in which they are supposed to hold. We show further that a new type of surface-plasmon solution exists that does not follow from the standard approximate analysis. Energy-flow considerations indicate that the new polariton is a backward-propagating surface wave, as encountered in manmade structures. Our results are likely to find applications in metal/semiconductor and metamaterial plasmonics.

Development of a New Methodology for Computing Surface Sensible Heat Fluxes using Thermal Imagery

NASA Astrophysics Data System (ADS)

Morrison, T. J.; Calaf, M.; Fernando, H. J.; Price, T. A.; Pardyjak, E.

2017-12-01

Current numerical weather predication models utilize similarity to characterize momentum, moisture, and heat fluxes. Such formulations are only valid under the ideal assumptions of spatial homogeneity, statistical stationary, and zero subsidence. However, recent surface temperature measurements from the Mountain Terrain Atmospheric Modeling and Observations (MATERHORN) Program on the Salt Flats of Utah's West desert, show that even under the most a priori ideal conditions, heterogeneity of the aforementioned variables exists. We present a new method to extract spatially-distributed measurements of surface sensible heat flux from thermal imagery. The approach consists of using a surface energy budget, where the ground heat flux is easily computed from limited measurements using a force-restore-type methodology, the latent heat fluxes are neglected, and the energy storage is computed using a lumped capacitance model. Preliminary validation of the method is presented using experimental data acquired from a nearby sonic anemometer during the MATERHORN campaign. Additional evaluation is required to confirm the method's validity. Further decomposition analysis of on-site instrumentation (thermal camera, cold-hotwire probes, and sonic anemometers) using Proper Orthogonal Decomposition (POD), and wavelet analysis, reveals time scale similarity between the flow and surface fluctuations.

A study of the Merritt Island, Florida sea breeze flow regimes and their effect on surface heat and moisture fluxes

NASA Technical Reports Server (NTRS)

Rubes, M. T.; Cooper, H. J.; Smith, E. A.

1993-01-01

Data collected during the Convective and Precipitation/Electrification Experiment were analyzed as part of an investigation of the sea breeze in the vicinity of Merritt Island, Florida. Analysis of near-surface divergence fields shows that the classical 24-hour oscillation in divergence over the island due to the direct sea breeze circulation is frequently disrupted and exhibits two distinct modes: the classical sea breeze pattern and deviations from that pattern. A comparison of clear day surface energy fluxes with fluxes on other days indicates that changes in magnitudes were dominated by the presence or absence of clouds. Non-classical sea breeze days tended to lose more available energy in the morning than classical sea breeze days due to earlier development of small cumulus over the island. A composite storm of surface winds, surface energy fluxes, rainfall, and satellite visible data was constructed. A spectral transmittance over the visible wavelengths for the cloud cover resulting from the composite storm was calculated. It is shown that pre-storm transmittances of 0.8 fall to values near 0.1 as the downdraft moves directly over the site. It is also found that under post-composite storm conditions of continuous clear sky days, 3.5 days are required to evaporate back into the atmosphere the latent heat energy lost to the surface by rainfall.

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

NASA Astrophysics Data System (ADS)

Witmer, Lucas

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

Method and apparatus for ceramic analysis

DOEpatents

Jankowiak, Ryszard J.; Schilling, Chris; Small, Gerald J.; Tomasik, Piotr

2003-04-01

The present invention relates to a method and apparatus for ceramic analysis, in particular, a method for analyzing density, density gradients and/or microcracks, including an apparatus with optical instrumentation for analysis of density, density gradients and/or microcracks in ceramics. The method provides analyzing density of a ceramic comprising exciting a component on a surface/subsurface of the ceramic by exposing the material to excitation energy. The method may further include the step of obtaining a measurement of an emitted energy from the component. The method may additionally include comparing the measurement of the emitted energy from the component with a predetermined reference measurement so as to obtain a density for said ceramic.

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.

On the nature of the {SO2-4}/{Ag(111) } and {SO2-4}/{Au(111) } surface bonding

NASA Astrophysics Data System (ADS)

Patrito, E. M.; Olivera, P. Paredes; Sellers, Harrell

1997-05-01

The nature of sulfate-Ag(111) and sulfate-Au(111) surface bonding has been investigated at the SCF + MP2 level of theory. Convergence of binding energy with cluster size is investigated and, unlike neutral adsorbates, large clusters are required in order to obtain reliable binding energies. In the most stable adsorption mode, sulfate binds to the surface via three oxygen atoms (C 3v symmetry) with a binding energy of 159.3 kcal/mol on Ag(111) and 143.9 kcal/mol on Au(111). The geometry of adsorbed sulfate was optimized at the SCF level. While the bond length between sulfur and the oxygens coordinated to the surface increases, the sulfur-uncoordinated oxygen bond length decreases. This weakening and strengthening of the bonds, respectively, is consistent with bond order conservation in adsorbates on metal surfaces. Although a charge transfer of 0.4 electrons towards the metal is observed, the adsorbate remains very much sulfate-like. The molecular orbital analysis indicates that there is also some charge back-donation towards unoccupied orbitals of sulfate. This results in an increased electron density around sulfur as revealed in the electron density difference maps. Analysis of the Laplacian of the charge density of free sulfate provides a suitable framework to understand the nature of the different charge transfer processes and allows us to establish some similarities with the CO- and SO 2-metal bondings.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Analysis of the Free-Energy Surface of Proteins from Reversible Folding Simulations

PubMed Central

Allen, Lucy R.; Krivov, Sergei V.; Paci, Emanuele

2009-01-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical λ-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins. PMID:19593364

Analysis of the free-energy surface of proteins from reversible folding simulations.

PubMed

Allen, Lucy R; Krivov, Sergei V; Paci, Emanuele

2009-07-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical lambda-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins.

Analysis for collapse behavior of resist pattern in short develop time process using atomic force microscope

NASA Astrophysics Data System (ADS)

Sanada, Masakazu; Tamada, Osamu; Ishikawa, Atsushi; Kawai, Akira

2005-05-01

Adhesion property of resist is characterized with DPAT (direct peeling with atomic force microscope (AFM) tip) method using 193 nm resist patterns of 180 nm dot shape which were developed for various developing time between 12 and 120 seconds in order to analyze the phenomenon which the short develop time process had led to suppress the pattern collapse. Surface free energy and refractive index of resist film treated with the developing time were also investigated from a thermodynamic point of view. The balance model among surface energy was adopted for analyzing intrusion phenomenon of developer solution into the resist-substrate interface. It can be explained quantitatively that the intrusion energy of developer solution acts to weaken the adhesion strength of resist pattern to the substrate. Furthermore, the intrusion energy became larger with increasing developing time. Analysis with the DPAT method indicates that the pattern collapse occurs accompanied with interface and cohesion destruction. Interface-scientifically speaking, the short develop time process proved to be effective to suppress the pattern collapse because of higher adhesion energy of the resist pattern to the substrate in shorter developing time.

Properties that influence the specific surface areas of carbon nanotubes and nanofibers.

PubMed

Birch, M Eileen; Ruda-Eberenz, Toni A; Chai, Ming; Andrews, Ronnee; Hatfield, Randal L

2013-11-01

Commercially available carbon nanotubes and nanofibers were analyzed to examine possible relationships between their Brunauer-Emmett-Teller specific surface areas (SSAs) and their physical and chemical properties. Properties found to influence surface area were number of walls/diameter, impurities, and surface functionalization with hydroxyl and carboxyl groups. Characterization by electron microscopy, energy-dispersive X-ray spectrometry, thermogravimetric analysis, and elemental analysis indicates that SSA can provide insight on carbon nanomaterials properties, which can differ vastly depending on synthesis parameters and post-production treatments. In this study, how different properties may influence surface area is discussed. The materials examined have a wide range of surface areas. The measured surface areas differed from product specifications, to varying degrees, and between similar products. Findings emphasize the multiple factors that influence surface area and mark its utility in carbon nanomaterial characterization, a prerequisite to understanding their potential applications and toxicities. Implications for occupational monitoring are discussed.

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

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

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

2016-01-15

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

Characterization of rotary-percussion drilling as a seismic-while-drilling source

NASA Astrophysics Data System (ADS)

Xiao, Yingjian; Hurich, Charles; Butt, Stephen D.

2018-04-01

This paper focuses on an evaluation of rotary-percussion drilling (RPD) as a seismic source. Two field experiments were conducted to characterize seismic sources from different rocks with different strengths, i.e. weak shale and hard arkose. Characterization of RPD sources consist of spectral analysis and mean power measurements, along with field measurements of the source radiation patterns. Spectral analysis shows that increase of rock strength increases peak frequency and widens bandwidth, which makes harder rock more viable for seismic-while-drilling purposes. Mean power analysis infers higher magnitude of body waves in RPD than in conventional drillings. Within the horizontal plane, the observed P-wave energy radiation pattern partially confirms the theoretical radiation pattern under a single vertical bit vibration. However a horizontal lobe of energy is observed close to orthogonal to the axial bit vibration. From analysis, this lobe is attributed to lateral bit vibration, which is not documented elsewhere during RPD. Within the horizontal plane, the observed radiation pattern of P-waves is generally consistent with a spherically-symmetric distribution of energy. In addition, polarization analysis is conducted on P-waves recorded at surface geophones for understanding the particle motions. P-wave particle motions are predominantly in the vertical direction showing the interference of the free-surface.

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.

Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen.

PubMed

Srinivasadesikan, V; Raghunath, P; Lin, M C

2015-06-01

Lithiation of TiO2 has been shown to enhance the storage of hydrogen up to 5.6 wt% (Hu et al. J Am Chem Soc 128:11740-11741, 2006). The mechanism for the process is still unknown. In this work we have carried out a study on the adsorption and diffusion of Li atoms on the surface and migration into subsurface layers of anatase (101) by periodic density functional theory calculations implementing on-site Coulomb interactions (DFT+U). The model consists of 24 [TiO2] units with 11.097 × 7.655 Å(2) surface area. Adsorption energies have been calculated for different Li atoms (1-14) on the surface. A maximum of 13 Li atoms can be accommodated on the surface at two bridged O, Ti-O, and Ti atom adsorption sites, with 83 kcal mol(-1) adsorption energy for a single Li atom adsorbed between two bridged O atoms from where it can migrate into the subsurface layer with 27 kcal mol(-1) energy barrier. The predicted adsorption energies for H2 on the lithiated TiO2 (101) surface with 1-10 Li atoms revealed that the highest adsorption energies occurred on 1-Li, 5-Li, and 9-Li surfaces with 3.5, 4.4, and 7.6 kcal mol(-1), respectively. The values decrease rapidly with additional H2 co-adsorbed on the lithiated surfaces; the maximum H2 adsorption on the 9Li-TiO2(a) surface was estimated to be only 0.32 wt% under 100 atm H2 pressure at 77 K. The result of Bader charge analysis indicated that the reduction of Ti occurred depending on the Li atoms covered on the TiO2 surface.

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.

Osmium Atoms and Os2 Molecules Move Faster on Selenium-Doped Compared to Sulfur-Doped Boronic Graphenic Surfaces.

PubMed

Barry, Nicolas P E; Pitto-Barry, Anaïs; Tran, Johanna; Spencer, Simon E F; Johansen, Adam M; Sanchez, Ana M; Dove, Andrew P; O'Reilly, Rachel K; Deeth, Robert J; Beanland, Richard; Sadler, Peter J

2015-07-28

We deposited Os atoms on S- and Se-doped boronic graphenic surfaces by electron bombardment of micelles containing 16e complexes [Os(p-cymene)(1,2-dicarba-closo-dodecarborane-1,2-diselenate/dithiolate)] encapsulated in a triblock copolymer. The surfaces were characterized by energy-dispersive X-ray (EDX) analysis and electron energy loss spectroscopy of energy filtered TEM (EFTEM). Os atoms moved ca. 26× faster on the B/Se surface compared to the B/S surface (233 ± 34 pm·s(-1) versus 8.9 ± 1.9 pm·s(-1)). Os atoms formed dimers with an average Os-Os distance of 0.284 ± 0.077 nm on the B/Se surface and 0.243 ± 0.059 nm on B/S, close to that in metallic Os. The Os2 molecules moved 0.83× and 0.65× more slowly than single Os atoms on B/S and B/Se surfaces, respectively, and again markedly faster (ca. 20×) on the B/Se surface (151 ± 45 pm·s(-1) versus 7.4 ± 2.8 pm·s(-1)). Os atom motion did not follow Brownian motion and appears to involve anchoring sites, probably S and Se atoms. The ability to control the atomic motion of metal atoms and molecules on surfaces has potential for exploitation in nanodevices of the future.

On the remote measurement of evaporation rates from bare wet soil under variable cloud cover

NASA Technical Reports Server (NTRS)

Auer, S.

1976-01-01

Evaporation rates from a natural wet soil surface are calculated from an energy balance equation at 0.1-hour intervals. A procedure is developed for calculating the heat flux through the soil surface from a harmonic analysis of the surface temperature curve. The evaporation integrated over an entire 24-hour period is compared with daily evaporation rates obtained from published models.

Rayleigh-wave dispersive energy imaging and mode separating by high-resolution linear Radon transform

USGS Publications Warehouse

Luo, Y.; Xu, Y.; Liu, Q.; Xia, J.

2008-01-01

In recent years, multichannel analysis of surface waves (MASW) has been increasingly used for obtaining vertical shear-wave velocity profiles within near-surface materials. MASW uses a multichannel recording approach to capture the time-variant, full-seismic wavefield where dispersive surface waves can be used to estimate near-surface S-wave velocity. The technique consists of (1) acquisition of broadband, high-frequency ground roll using a multichannel recording system; (2) efficient and accurate algorithms that allow the extraction and analysis of 1D Rayleigh-wave dispersion curves; (3) stable and efficient inversion algorithms for estimating S-wave velocity profiles; and (4) construction of the 2D S-wave velocity field map.

Development of indirect EFBEM for radiating noise analysis including underwater problems

NASA Astrophysics Data System (ADS)

Kwon, Hyun-Wung; Hong, Suk-Yoon; Song, Jee-Hun

2013-09-01

For the analysis of radiating noise problems in medium-to-high frequency ranges, the Energy Flow Boundary Element Method (EFBEM) was developed. EFBEM is the analysis technique that applies the Boundary Element Method (BEM) to Energy Flow Analysis (EFA). The fundamental solutions representing spherical wave property for radiating noise problems in open field and considering the free surface effect in underwater are developed. Also the directivity factor is developed to express wave's directivity patterns in medium-to-high frequency ranges. Indirect EFBEM by using fundamental solutions and fictitious source was applied to open field and underwater noise problems successfully. Through numerical applications, the acoustic energy density distributions due to vibration of a simple plate model and a sphere model were compared with those of commercial code, and the comparison showed good agreement in the level and pattern of the energy density distributions.

Apparatus for the analysis of surfaces in gas environments using Positron Spectroscopy

NASA Astrophysics Data System (ADS)

Satyal, Suman; Lim, Lawrence; Joglekar, Vibek; Kalaskar, Sushant; Shastry, Karthik; Weiss, Alex

2010-10-01

Positron spectroscopy performed with low energy beams can provide highly surface specific information due to the trapping of positrons in an image potential surface state at the time of annihilation. Here we describe a spectrometer that will employ differential pumping to enable us to transport the positrons most of the way from the source to the sample under high vacuum and then to traverse a thin gas layer surrounding the sample. The positrons will be implanted into the sample at energies less than ˜10 keV ensuring that a large fraction will diffuse back to the surface before annihilation. The Elemental content of the surface interacting with the gas environment will then be determined from the Doppler broadened gamma spectra. This system will include a time of flight positron annihilation induced Auger spectrometer (TOF-PAES) which correlates with the Doppler measurements at lower pressures.

Spectromicroscopy measurements of surface morphology and band structure of exfoliated graphene

NASA Astrophysics Data System (ADS)

Knox, Kevin; Locatelli, Andrea; Cvetko, Dean; Mentes, Tevfik; Nino, Miguel; Wang, Shancai; Yilmaz, Mehmet; Kim, Philip; Osgood, Richard; Morgante, Alberto

2011-03-01

Monolayer-thick crystals, such as graphene, are an area of intense interest in condensed matter research. ~However, crystal deformations in these 2D systems are known to adversely affect conductivity and increase local chemical reactivity. Additionally, surface roughness in graphene complicates band-mapping and limits resolution in techniques such as angle resolved photoemission spectroscopy (ARPES), the theory of which was developed for atomically flat surfaces. Thus, an understanding of the surface morphology of graphene is essential to making high quality devices and important for interpreting ARPES results. In this talk, we will describe a non-invasive approach to examining the corrugation in exfoliated graphene using a combination of low energy electron microscopy (LEEM) and micro-spot low energy electron diffraction (LEED). We will also describe how such knowledge of surface roughness can be used in the analysis of ARPES data to improve resolution and extract useful information about the band-structure.

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.

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

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

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

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

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

NASA Astrophysics Data System (ADS)

De, Sandip; Schaefer, Bastian; Sadeghi, Ali; Sicher, Michael; Kanhere, D. G.; Goedecker, Stefan

2014-02-01

Based on a recently introduced metric for measuring distances between configurations, we introduce distance-energy (DE) plots to characterize the potential energy surface of clusters. Producing such plots is computationally feasible on the density functional level since it requires only a few hundred stable low energy configurations including the global minimum. By using standard criteria based on disconnectivity graphs and the dynamics of Lennard-Jones clusters, we show that the DE plots convey the necessary information about the character of the potential energy surface and allow us to distinguish between glassy and nonglassy systems. We then apply this analysis to real clusters at the density functional theory level and show that both glassy and nonglassy clusters can be found in simulations. It turns out that among our investigated clusters only those can be synthesized experimentally which exhibit a nonglassy landscape.

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

NASA Astrophysics Data System (ADS)

Eisch, Jonathan

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

Surface temperatures in New York City: Geospatial data enables the accurate prediction of radiative heat transfer.

PubMed

Ghandehari, Masoud; Emig, Thorsten; Aghamohamadnia, Milad

2018-02-02

Despite decades of research seeking to derive the urban energy budget, the dynamics of thermal exchange in the densely constructed environment is not yet well understood. Using New York City as a study site, we present a novel hybrid experimental-computational approach for a better understanding of the radiative heat transfer in complex urban environments. The aim of this work is to contribute to the calculation of the urban energy budget, particularly the stored energy. We will focus our attention on surface thermal radiation. Improved understanding of urban thermodynamics incorporating the interaction of various bodies, particularly in high rise cities, will have implications on energy conservation at the building scale, and for human health and comfort at the urban scale. The platform presented is based on longwave hyperspectral imaging of nearly 100 blocks of Manhattan, in addition to a geospatial radiosity model that describes the collective radiative heat exchange between multiple buildings. Despite assumptions in surface emissivity and thermal conductivity of buildings walls, the close comparison of temperatures derived from measurements and computations is promising. Results imply that the presented geospatial thermodynamic model of urban structures can enable accurate and high resolution analysis of instantaneous urban surface temperatures.

Dynamics of ionization of H2 by Ne*(3P) investigated by electron spectroscopy

NASA Astrophysics Data System (ADS)

Noroski, Joseph H.; Siska, P. E.

2006-10-01

The Penning ionization reaction Ne*(2p53sP3)+H2→[NeH2]++e- has been studied in crossed supersonic molecular beams with electron-energy analysis at four collision energies E =1.83, 2.50, 3.16, and 3.89kcal/mol. The electron kinetic-energy spectra, which directly reflect the ionizing transition region, show resolved peaks assignable to v'=0-4 of H2+. The vibrational populations deviate systematically from Franck-Condon behavior, suggesting that the discrete-continuum coupling increases with H2 bond stretching. Each peak displays both increasing breadth and increasing blueshift with increasing E, and the blueshift also increases with increasing v'. The first two properties are consistent with a predominantly repulsive excited-state potential-energy surface, while the last is speculated to be a reflection of the rHH dependence of the ionic surface. Quantum scattering calculations based on ab initio potential surfaces for the excited and ionic states in spherical and infinite-order-sudden rigid rotor approximations are in semiquantitative agreement with the measurements. Discrepancies suggest changes in the imaginary, absorptive part of the excited surface, which probably can be best effected by multiproperty fitting calculations.

Properties of natural and synthetic hydroxyapatite and their surface free energy determined by the thin-layer wicking method

NASA Astrophysics Data System (ADS)

Szcześ, Aleksandra; Yan, Yingdi; Chibowski, Emil; Hołysz, Lucyna; Banach, Marcin

2018-03-01

Surface free energy is one of the parameters accompanying interfacial phenomena, occurring also in the biological systems. In this study the thin layer wicking method was used to determine surface free energy and its components for synthetic hydroxyapatite (HA) and natural one obtained from pig bones. The Raman, FTIR and X-Ray photoelectron spectroscopy, X-ray diffraction techniques and thermal analysis showed that both samples consist of carbonated hydroxyapatite without any organic components. Surface free energy and its apolar and polar components were found to be similar for both investigated samples and equalled γSTOT = 52.4 mJ/m2, γSLW = 40.2 mJ/m2 and γSAB = 12.3 mJ/m2 for the synthetic HA and γSTOT = 54.6 mJ/m2, γSLW = 40.3 mJ/m2 and γSAB = 14.3 mJ/m2 for the natural one. Both HA samples had different electron acceptor (γs+) and electron donor (γs-) parameters. The higher value of the electron acceptor was found for the natural HA whereas the electron donor one was higher for the synthetic HA

Catalysts for electrochemical generation of oxygen

NASA Technical Reports Server (NTRS)

Hagans, P.; Yeager, E.

1979-01-01

Several aspects of the electrolytic evolution of oxygen for use in life support systems are analyzed including kinetic studies of various metal and nonmetal electrode materials, the formation of underpotential films on electrodes, and electrode surface morphology and the use of single crystal metals. In order to investigate the role of surface morphology to electrochemical reactions, a low energy electron diffraction and an Auger electron spectrometer are combined with an electrochemical thin-layer cell allowing initial characterization of the surface, reaction run, and then a comparative surface analysis.

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

PubMed

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

1998-09-01

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

Analysis of layer-by-layer thin-film oxide growth using RHEED and Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Adler, Eli; Sullivan, M. C.; Gutierrez-Llorente, Araceli; Joress, H.; Woll, A.; Brock, J. D.

2015-03-01

Reflection high energy electron diffraction (RHEED) is commonly used as an in situ analysis tool for layer-by-layer thin-film growth. Atomic force microscopy is an equally common ex situ tool for analysis of the film surface, providing visual evidence of the surface morphology. During growth, the RHEED intensity oscillates as the film surface changes in roughness. It is often assumed that the maxima of the RHEED oscillations signify a complete layer, however, the oscillations in oxide systems can be misleading. Thus, using only the RHEED maxima is insufficient. X-ray reflectivity can also be used to analyze growth, as the intensity oscillates in phase with the smoothness of the surface. Using x-ray reflectivity to determine the thin film layer deposition, we grew three films where the x-ray and RHEED oscillations were nearly exactly out of phase and halted deposition at different points in the growth. Pre-growth and post-growth AFM images emphasize the fact that the maxima in RHEED are not a justification for determining layer completion. Work conducted at the Cornell High Energy Synchrotron Source (CHESS) supported by NSF Awards DMR-1332208 and DMR-0936384 and the Cornell Center for Materials Research Shared Facilities are supported through DMR-1120296.

Theoretical characterization of the surface composition of ruthenium nanoparticles in equilibrium with syngas

NASA Astrophysics Data System (ADS)

Cusinato, Lucy; Martínez-Prieto, Luis M.; Chaudret, Bruno; Del Rosal, Iker; Poteau, Romuald

2016-05-01

A deeper understanding of the relationship between experimental reaction conditions and the surface composition of nanoparticles is crucial in order to elucidate mechanisms involved in nanocatalysis. In the framework of the Fischer-Tropsch synthesis, a resolution of this complex puzzle requires a detailed understanding of the interaction of CO and H with the surface of the catalyst. In this context, the single- and co-adsorption of CO and H to the surface of a 1 nm ruthenium nanoparticle has been investigated with density functional theory. Using several indexes (d-band center, crystal overlap Hamilton population, density of states), a systematic analysis of the bond properties and of the electronic states has also been done, in order to bring an understanding of structure/property relationships at the nanoscale. The H : CO surface composition of this ruthenium nanoparticle exposed to syngas has been evaluated according to a thermodynamic model fed with DFT energies. Such ab initio thermodynamic calculations give access to the optimal H : CO coverage values under a wide range of experimental conditions, through the construction of free energy phase diagrams. Surprisingly, under the Fischer-Tropsch synthesis experimental conditions, and in agreement with new experiments, only CO species are adsorbed at the surface of the nanoparticle. These findings shed new light on the possible reaction pathways underlying the Fischer-Tropsch synthesis, and specifically the initiation of the reaction. It is finally shown that the joint knowledge of the surface composition and energy descriptors can help to identify possible reaction intermediates.A deeper understanding of the relationship between experimental reaction conditions and the surface composition of nanoparticles is crucial in order to elucidate mechanisms involved in nanocatalysis. In the framework of the Fischer-Tropsch synthesis, a resolution of this complex puzzle requires a detailed understanding of the interaction of CO and H with the surface of the catalyst. In this context, the single- and co-adsorption of CO and H to the surface of a 1 nm ruthenium nanoparticle has been investigated with density functional theory. Using several indexes (d-band center, crystal overlap Hamilton population, density of states), a systematic analysis of the bond properties and of the electronic states has also been done, in order to bring an understanding of structure/property relationships at the nanoscale. The H : CO surface composition of this ruthenium nanoparticle exposed to syngas has been evaluated according to a thermodynamic model fed with DFT energies. Such ab initio thermodynamic calculations give access to the optimal H : CO coverage values under a wide range of experimental conditions, through the construction of free energy phase diagrams. Surprisingly, under the Fischer-Tropsch synthesis experimental conditions, and in agreement with new experiments, only CO species are adsorbed at the surface of the nanoparticle. These findings shed new light on the possible reaction pathways underlying the Fischer-Tropsch synthesis, and specifically the initiation of the reaction. It is finally shown that the joint knowledge of the surface composition and energy descriptors can help to identify possible reaction intermediates. Electronic supplementary information (ESI) available: Energies, detailed description of the hapticity and of the bridging character of the surface ligands and geometries for isomers; additional phase diagrams (without ZPE corrections). See DOI: 10.1039/C6NR01191H

Changing surface-atmosphere energy exchange and refreezing capacity of the lower accumulation area, West Greenland

NASA Astrophysics Data System (ADS)

Charalampidis, C.; van As, D.; Box, J. E.; van den Broeke, M. R.; Colgan, W. T.; Doyle, S. H.; Hubbard, A. L.; MacFerrin, M.; Machguth, H.; Smeets, C. J. P. P.

2015-11-01

We present 5 years (2009-2013) of automatic weather station measurements from the lower accumulation area (1840 m a.s.l. - above sea level) of the Greenland ice sheet in the Kangerlussuaq region. Here, the summers of 2010 and 2012 were both exceptionally warm, but only 2012 resulted in a strongly negative surface mass budget (SMB) and surface meltwater run-off. The observed run-off was due to a large ice fraction in the upper 10 m of firn that prevented meltwater from percolating to available pore volume below. Analysis reveals an anomalously low 2012 summer-averaged albedo of 0.71 (typically ~ 0.78), as meltwater was present at the ice sheet surface. Consequently, during the 2012 melt season, the ice sheet surface absorbed 28 % (213 MJ m-2) more solar radiation than the average of all other years. A surface energy balance model is used to evaluate the seasonal and interannual variability of all surface energy fluxes. The model reproduces the observed melt rates as well as the SMB for each season. A sensitivity analysis reveals that 71 % of the additional solar radiation in 2012 was used for melt, corresponding to 36 % (0.64 m) of the 2012 surface lowering. The remaining 64 % (1.14 m) of surface lowering resulted from high atmospheric temperatures, up to a +2.6 °C daily average, indicating that 2012 would have been a negative SMB year at this site even without the melt-albedo feedback. Longer time series of SMB, regional temperature, and remotely sensed albedo (MODIS) show that 2012 was the first strongly negative SMB year, with the lowest albedo, at this elevation on record. The warm conditions of recent years have resulted in enhanced melt and reduction of the refreezing capacity in the lower accumulation area. If high temperatures continue, the current lower accumulation area will turn into a region with superimposed ice in coming years.

Tailored Rh surface facilitates, enhancement of Raman scattering in trimetallic AuPt core/Rh shell composites: Experimental and theoretical evidences

NASA Astrophysics Data System (ADS)

Loganathan, B.; Chandraboss, V. L.; Senthilvelan, S.; Karthikeyan, B.

2016-01-01

We present a detailed analysis of surface-enhanced Raman scattering of 7-azaindole and L-cysteine adsorbed on a tailored Rh surface by using experimental and density functional theoretical (DFT) calculations. DFT with the B3LYP/Lanl2DZ basis set was used for the optimization of the ground state geometries and simulation of the surface-enhanced Raman spectrum of probe molecules adsorbed on Rh6 cluster. 7-azaindole and L-cysteine adsorption at the shell interface was ascertained from first-principles. In addition, characterization of synthesized trimetallic AuPt core/Rh shell colloidal nanocomposites has been analyzed by UV-visible spectroscopy, high-resolution transmission and scanning electron microscopy, selected area electron diffraction pattern analysis, energy-dispersive X-ray spectroscopy, atomic force, confocal Raman microscopy, FT-Raman and surface-enhanced Raman spectroscopic analysis. This analysis serves as the first step in gaining an accurate understanding of specific interactions at the interface of organic and biomolecules and to gain knowledge on the surface composition of trimetallic Au/Pt/Rh colloidal nanocomposites.

Early stages of Cs adsorption mechanism for GaAs nanowire surface

NASA Astrophysics Data System (ADS)

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

2018-03-01

In this study, the adsorption mechanism of Cs adatoms on the (100) surface of GaAs nanowire with [0001] growth direction is investigated utilizing first principles method based on density function theory. The adsorption energy, work function, atomic structure and electronic property of clean surface and Cs-covered surfaces with different coverage are discussed. Results show that when only one Cs is adsorbed on the surface, the most favorable adsorption site is BGa-As. With increasing Cs coverage, work function gradually decreases and gets its minimum at 0.75 ML, then rises slightly when Cs coverage comes to 1 ML, indicating the existence of 'Cs-kill' phenomenon. According to further analysis, Cs activation process can effectively reduce the work function due to the formation of a downward band bending region and surface dipole moment directing from Cs adatom to the surface. As Cs coverage increases, the conduction band minimum and valence band maximum both shift towards lower energy side, contributed by the orbital hybridization between Cs-5s, Cs-5p states and Ga-4p, As-4s, As-4p states near Fermi level. The theoretical calculations and analysis in this study can improve the Cs activation technology for negative electron affinity optoelectronic devices based on GaAs nanowires, and also provide a reference for the further Cs/O or Cs/NF3 activation process.

Cosmic ray spectrum, composition, and anisotropy measured with IceCube

NASA Astrophysics Data System (ADS)

Tamburro, Alessio

2014-04-01

Analysis of cosmic ray surface data collected with the IceTop array of Cherenkov detectors at the South Pole provides an accurate measurement of the cosmic ray spectrum and its features in the "knee" region up to energies of about 1 EeV. IceTop is part of the IceCube Observatory that includes a deep-ice cubic kilometer detector that registers signals of penetrating muons and other particles. Surface and in-ice signals detected in coincidence provide clear insights into the nuclear composition of cosmic rays. IceCube already measured an increase of the average primary mass as a function of energy. We present preliminary results on both IceTop-only and coincident events analysis. Furthermore, we review the recent measurement of the cosmic ray anisotropy with IceCube.

Desorption of oxygen from alloyed Ag/Pt(111)

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

Jankowski, Maciej; Wormeester, Herbert, E-mail: h.wormeester@utwente.nl; Zandvliet, Harold J. W.

2014-06-21

We have investigated the interaction of oxygen with the Ag/Pt(111) surface alloy by thermal desorption spectroscopy (TDS). The surface alloy was formed during the deposition of sub-monolayer amounts of silver on Pt(111) at 800 K and subsequent cooling to 300 K. The low-temperature phase of the surface alloy is composed of nanometer-sized silver rich stripes, embedded within platinum-rich domains, which were characterized with spot profile analysis low energy electron diffraction. The TDS measurements show that oxygen adsorption is blocked on Ag sites: the saturation coverage of oxygen decreases with increasing Ag coverage. Also, the activation energy for desorption (E{sub des})more » decreases with Ag coverage. The analysis of the desorption spectra from clean Pt(111) shows a linear decay of E{sub des} with oxygen coverage, which indicates repulsive interactions between the adsorbed oxygen atoms. In contrast, adsorption on alloyed Ag/Pt(111) leads to an attractive interaction between adsorbed oxygen atoms.« less

Desorption Kinetics of Ar, Kr, Xe, N2, O2, CO, Methane, Ethane, and Propane from Graphene and Amorphous Solid Water Surfaces

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

Smith, R. Scott; May, Robert A.; Kay, Bruce D.

2016-03-03

The desorption kinetics for Ar, Kr, Xe, N2, O2, CO, methane, ethane, and propane from grapheme covered Pt(111) and amorphous solid water (ASW) surfaces are investigated using temperature programmed desorption (TPD). The TPD spectra for all of the adsorbates from graphene have well-resolved first, second, third, and multi- layer desorption peaks. The alignment of the leading edges is consistent the zero-order desorption for all of the adsorbates. An Arrhenius analysis is used to obtain desorption energies and prefactors for desorption from graphene for all of the adsorbates. In contrast, the leading desorption edges for the adsorbates from ASW do notmore » align (for coverages < 2 ML). The non-alignment of TPD leading edges suggests that there are multiple desorption binding sites on the ASW surface. Inversion analysis is used to obtain the coverage dependent desorption energies and prefactors for desorption from ASW for all of the adsorbates.« less

Desorption Kinetics of Ar, Kr, Xe, N2, O2, CO, Methane, Ethane, and Propane from Graphene and Amorphous Solid Water Surfaces.

PubMed

Smith, R Scott; May, R Alan; Kay, Bruce D

2016-03-03

The desorption kinetics for Ar, Kr, Xe, N2, O2, CO, methane, ethane, and propane from graphene-covered Pt(111) and amorphous solid water (ASW) surfaces are investigated using temperature-programmed desorption (TPD). The TPD spectra for all of the adsorbates from graphene have well-resolved first, second, third, and multilayer desorption peaks. The alignment of the leading edges is consistent the zero-order desorption for all of the adsorbates. An Arrhenius analysis is used to obtain desorption energies and prefactors for desorption from graphene for all of the adsorbates. In contrast, the leading desorption edges for the adsorbates from ASW do not align (for coverages < 2 ML). The nonalignment of TPD leading edges suggests that there are multiple desorption binding sites on the ASW surface. Inversion analysis is used to obtain the coverage dependent desorption energies and prefactors for desorption from ASW for all of the adsorbates.

Surface tension propulsion of fungal spores by use of microdroplets

NASA Astrophysics Data System (ADS)

Noblin, Xavier; Yang, Sylvia; Dumais, Jacques

2010-11-01

Most basidiomycete fungi (such as edible mushrooms) actively eject their spores. The process begins with the condensation of a water droplet at the base of the spore. The fusion of the droplet onto the spore creates a momentum that propels the spore forward. The use of surface tension for spore ejection offers a new paradigm to perform work at small length scales. However, this mechanism of force generation remains poorly understood. To elucidate how fungal spores make effective use of surface tension, we performed high-speed video imaging of spore ejection in Auricularia auricula and Sporobolomyces yeast, along with a detailed mechanical analysis of the spore ejection. We developed an explicit relation for the conversion of surface energy into kinetic energy during the coalescence process. The relation was validated with a simple artificial system.

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

NASA Astrophysics Data System (ADS)

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

1983-06-01

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

SILAR derived CdO films: Effect of triethanolamine on the surface morphology and optical bandgap energy

NASA Astrophysics Data System (ADS)

Sahin, B.; Aydin, R.

2018-07-01

Nanostructured CdO films have been successfully synthesized with different ratios of surfactant triethanolamine (TEA) under SILAR condition. The influence of addition of TEA on the physical properties of CdO nanoparticles was studied. The surface morphology of the films was studied by metallurgical microscope and SEM analysis. Surface topography of the film was studied by AFM. The structural properties of the samples were studied by X-ray diffraction (XRD). The XRD studies confirm that the deposited CdO films has cubic structure (111) preferred orientation with well-crystallinity and purity. The optical bandgap energy was estimated based on the UV-vis spectroscopies which were obtained in the range of 2.16 eV-2.46 eV. Our study is encouraging to get enhanced surface topography by surfactant TEA.

EFFECTS OF LASER RADIATION ON MATTER: Influence of fluctuations of the size and number of surface microdefects on the thresholds of laser plasma formation

NASA Astrophysics Data System (ADS)

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

1990-08-01

An analysis is made of the influence of the statistical scatter of the size of thermally insulated microdefects and of their number in the focusing spot on the threshold energies of plasma formation by microsecond laser pulses interacting with metal surfaces. The coordinates of the laser pulse intensity and the surface density of the laser energy are used in constructing plasma formation regions corresponding to different numbers of microdefects within the focusing spot area; the same coordinates are used to represent laser pulses. Various threshold and nonthreshold plasma formation mechanisms are discussed. The sizes of microdefects and their statistical characteristics deduced from limited experimental data provide a consistent description of the characteristics of plasma formation near polished and nonpolished surfaces.

Combined braking system for hybrid vehicle

NASA Astrophysics Data System (ADS)

Kulekina, A. V.; Bakholdin, P. A.; Shchurov, N. I.

2017-10-01

The paper presents an analysis of surface vehicle’s existing braking systems. The technical solution and brake-system design were developed for use of regenerative braking energy. A technical parameters comparison of energy storage devices of various types was made. Based on the comparative analysis, it was decided to use supercapacitor because of its applicability for an electric drive intermittent operation. The calculation methods of retarder key components were proposed. Therefrom, it was made a conclusion that rebuild gasoline-electric vehicles are more efficient than gasoline ones.

Structure, stability, and properties of the trans peroxo nitrate radical: the importance of nondynamic correlation.

PubMed

Dutta, Achintya Kumar; Dar, Manzoor; Vaval, Nayana; Pal, Sourav

2014-02-27

We report a comparative single-reference and multireference coupled-cluster investigation on the structure, potential energy surface, and IR spectroscopic properties of the trans peroxo nitrate radical, one of the key intermediates in stratospheric NOX chemistry. The previous single-reference ab initio studies predicted an unbound structure for the trans peroxo nitrate radical. However, our Fock space multireference coupled-cluster calculation confirms a bound structure for the trans peroxo nitrate radical, in accordance with the experimental results reported earlier. Further, the analysis of the potential energy surface in FSMRCC method indicates a well-behaved minima, contrary to the shallow minima predicted by the single-reference coupled-cluster method. The harmonic force field analysis, of various possible isomers of peroxo nitrate also reveals that only the trans structure leads to the experimentally observed IR peak at 1840 cm(-1). The present study highlights the critical importance of nondynamic correlation in predicting the structure and properties of high-energy stratospheric NOx radicals.

Electromagnetic Field Redistribution in Metal Nanoparticle on Graphene.

PubMed

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

2018-04-25

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

X-ray fluorescence surface contaminant analyzer: A feasibility study

NASA Technical Reports Server (NTRS)

Eldridge, Hudson B.

1988-01-01

The bonding of liner material to the inner metal surfaces of solid rocket booster cases is adversely affected by minute amounts of impurities on the metal surface. Suitable non-destructive methods currently used for detecting these surface contaminants do not provide the means of identifying their elemental composition. The feasibility of using isotopic source excited energy dispersive X-ray fluorescence as a possible technique for elemental analysis of such contaminants is investigated. A survey is made of the elemental compositions of both D-6ac steel, a common construction material for the booster cases, and Conoco HD-2 grease, a common surface contamination. Source and detector choices that maximize signal to noise ratio in a Recessed Source Geometry are made. A Monte Carlo simulation is then made of the optimized device incorporating the latest available X-ray constants at the energy of the chosen source to determine the device's response to a D-6ac steel surface contained with Conoco HD-2 grease.

Thermodynamic limitations on the resolution obtainable with metal replicas.

PubMed

Woodward, J T; Zasadzinski, J A

1996-12-01

The major factor limiting resolution of metal-shadowed surfaces for electron and scanning tunnelling microscopy is the granularity of the metal film. This granularity had been believed to result from a recrystallization of the evaporated film, and hence could be limited by use of higher melting point materials for replication, or inhibited by adding carbon or other impurities to the film. However, evaporated and sputtered films of amorphous metal alloys that do not crystallize also show a granularity that decreases with increasing alloy melting point. A simple thermodynamic analysis shows that the granularity results from a dewetting of the typically low surface energy sample by the high surface energy metal film, similar to the beading up of drops of spilled mercury. The metal granularity and the resulting resolution of the metal-coated surface is proportional to the mobility of the metal on the surface after evaporation, which is related to the difference in temperature between the melting point of the metal and the sample surface temperature.

Self-energy behavior away from the Fermi surface in doped Mott insulators.

PubMed

Merino, J; Gunnarsson, O; Kotliar, G

2016-02-03

We analyze self-energies of electrons away from the Fermi surface in doped Mott insulators using the dynamical cluster approximation to the Hubbard model. For large onsite repulsion, U, and hole doping, the magnitude of the self-energy for imaginary frequencies at the top of the band ([Formula: see text]) is enhanced with respect to the self-energy magnitude at the bottom of the band ([Formula: see text]). The self-energy behavior at these two [Formula: see text]-points is switched for electron doping. Although the hybridization is much larger for (0, 0) than for [Formula: see text], we demonstrate that this is not the origin of this difference. Isolated clusters under a downward shift of the chemical potential, [Formula: see text], at half-filling reproduce the overall self-energy behavior at (0, 0) and [Formula: see text] found in low hole doped embedded clusters. This happens although there is no change in the electronic structure of the isolated clusters. Our analysis shows that a downward shift of the chemical potential which weakly hole dopes the Mott insulator can lead to a large enhancement of the [Formula: see text] self-energy for imaginary frequencies which is not associated with electronic correlation effects, even in embedded clusters. Interpretations of the strength of electronic correlations based on self-energies for imaginary frequencies are, in general, misleading for states away from the Fermi surface.

Characterization of the interface between cellulosic fibers and a thermoplastic matrix

Treesearch

Feipeng P. Liu; Michael P. Wolcott; Douglas J. Gardner; Timothy G. Rials

1994-01-01

The applicability of the microbond test to evaluate the interfacial properties between cellulosic fibers and thermoplastics was studied. Acetylation and beat treatment were applied to modify the surface of cellulosic fibers (rayon, cotton, and wood). The apparent diameters and surface free energies of the fibers were estimated by dynamic contact angle (DCA) analysis....

Aircraft surface coatings study: Energy efficient transport program. [sprayed and adhesive bonded coatings for drag reduction

NASA Technical Reports Server (NTRS)

1979-01-01

Surface coating materials for application on transport type aircraft to reduce drag, were investigated. The investigation included two basic types of materials: spray on coatings and adhesively bonded films. A cost/benefits analysis was performed, and recommendations were made for future work toward the application of this technology.

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.

A ferrofluid based energy harvester: Computational modeling, analysis, and experimental validation

NASA Astrophysics Data System (ADS)

Liu, Qi; Alazemi, Saad F.; Daqaq, Mohammed F.; Li, Gang

2018-03-01

A computational model is described and implemented in this work to analyze the performance of a ferrofluid based electromagnetic energy harvester. The energy harvester converts ambient vibratory energy into an electromotive force through a sloshing motion of a ferrofluid. The computational model solves the coupled Maxwell's equations and Navier-Stokes equations for the dynamic behavior of the magnetic field and fluid motion. The model is validated against experimental results for eight different configurations of the system. The validated model is then employed to study the underlying mechanisms that determine the electromotive force of the energy harvester. Furthermore, computational analysis is performed to test the effect of several modeling aspects, such as three-dimensional effect, surface tension, and type of the ferrofluid-magnetic field coupling on the accuracy of the model prediction.

The impact of surface area, volume, curvature, and Lennard-Jones potential to solvation modeling.

PubMed

Nguyen, Duc D; Wei, Guo-Wei

2017-01-05

This article explores the impact of surface area, volume, curvature, and Lennard-Jones (LJ) potential on solvation free energy predictions. Rigidity surfaces are utilized to generate robust analytical expressions for maximum, minimum, mean, and Gaussian curvatures of solvent-solute interfaces, and define a generalized Poisson-Boltzmann (GPB) equation with a smooth dielectric profile. Extensive correlation analysis is performed to examine the linear dependence of surface area, surface enclosed volume, maximum curvature, minimum curvature, mean curvature, and Gaussian curvature for solvation modeling. It is found that surface area and surfaces enclosed volumes are highly correlated to each other's, and poorly correlated to various curvatures for six test sets of molecules. Different curvatures are weakly correlated to each other for six test sets of molecules, but are strongly correlated to each other within each test set of molecules. Based on correlation analysis, we construct twenty six nontrivial nonpolar solvation models. Our numerical results reveal that the LJ potential plays a vital role in nonpolar solvation modeling, especially for molecules involving strong van der Waals interactions. It is found that curvatures are at least as important as surface area or surface enclosed volume in nonpolar solvation modeling. In conjugation with the GPB model, various curvature-based nonpolar solvation models are shown to offer some of the best solvation free energy predictions for a wide range of test sets. For example, root mean square errors from a model constituting surface area, volume, mean curvature, and LJ potential are less than 0.42 kcal/mol for all test sets. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

The Use of the Airborne Thermal/Visible Land Application Sensor (ATLAS) to Determine the Thermal Response Numbers for Urban Areas

NASA Technical Reports Server (NTRS)

Luvall, Jeffrey C.; Rickman, Doug; Quattroch, Dale; Estes. Maury

2007-01-01

Although satellite data are very useful for analysis of the urban heat island effect at a coarse scale, they do not lend themselves to developing a better understanding of which surfaces across the city contribute or drive the development of the urban heat island effect. Analysis of thermal energy responses for specific or discrete surfaces typical of the urban landscape (e.g., asphalt, building rooftops, vegetation) requires measurements at a very fine spatial scale (i.e., < 15m) to adequately resolve these surfaces and their attendant thermal energy regimes. Additionally, very fine scale spatial resolution thermal infrared data, such as that obtained from aircraft, are very useful for demonstrating to planning officials, policy makers, and the general populace the benefits of the urban forest. These benefits include mitigating the urban heat island effect, making cities more aesthetically pleasing and more habitable environments, and aid in overall cooling of the community. High spatial resolution thermal data are required to quantify how artificial surfaces within the city contribute to an increase in urban heating and the benefit of cool surfaces (e.g., surface coatings that reflect much of the incoming solar radiation as opposed to absorbing it thereby lowering urban temperatures). The TRN (thermal response number)(Luvall and Holbo 1989) is a technique using aircraft remotely sensed surface temperatures to quantify the thermal response of urban surfaces. The TRN was used to quantify the thermal response of various urban surface types ranging from completely vegetated surfaces to asphalt and concrete parking lots for several cities in the United States.

In vivo surface analysis of titanium and stainless steel miniplates and screws.

PubMed

Matthew, I R; Frame, J W; Browne, R M; Millar, B G

1996-12-01

This study was undertaken to characterize the surfaces of Champy titanium and stainless steel miniplates and screws that had been used to stabilize fractures of the mandible in an animal model. Miniplates and screws were retrieved at 4, 12, and 24 weeks after surgery. Low-vacuum scanning electron microscopy (SEM) of autoclaved unused (control) and test miniplates from the same production batches was undertaken. Energy-dispersive X-ray (EDX) analysis was used to identify compositional variations of the miniplate surface, and Vickers hardness testing was performed. At autopsy, clinical healing of all fractures was noted. SEM analysis indicated no perceptible difference in the surface characteristics of the miniplates at all time intervals. Aluminium and silicon deposits were identified by EDX analysis over the flat surfaces. There was extensive damage to some screw heads. It is concluded that there were no significant changes in the surface characteristics of miniplates retrieved up to 24 weeks after implantation in comparison with controls. Damage to the screws during insertion due to softness of the materials may render their removal difficult. There was no evidence to support the routine removal of titanium or stainless steel miniplates because of surface corrosion up to 6 months after implantation.

Patterned growth of carbon nanotubes on Si substrates without predeposition of metal catalysts

NASA Astrophysics Data System (ADS)

Chen, Y.; Yu, J.

2005-07-01

Aligned carbon nanotubes (CNTs) can be readily synthesized on quartz or silicon-oxide-coated Si substrates using a chemical vapor deposition method, but it is difficult to grow them on pure Si substrates without predeposition of metal catalysts. We report that aligned CNTs were grown by pyrolysis of iron phthalocyanine at 1000°C on the templates created on Si substrates with simple mechanical scratching. Scanning electron microscopy and x-ray energy spectroscopy analysis revealed that the trenches and patterns created on the surface of Si substrates were preferred nucleation sites for nanotube growth due to a high surface energy, metastable surface structure, and possible capillarity effect. A two-step pyrolysis process maintained Fe as an active catalyst.

Analysis of atmospheric flow over a surface protrusion using the turbulence kinetic energy equation

NASA Technical Reports Server (NTRS)

Frost, W.; Harper, W. L.; Fichtl, G. H.

1975-01-01

Atmospheric flow fields resulting from a semi-elliptical surface obstruction in an otherwise horizontally homogeneous statistically stationary flow are modelled with the boundary-layer/Boussinesq-approximation of the governing equation of fluid mechanics. The turbulence kinetic energy equation is used to determine the dissipative effects of turbulent shear on the mean flow. Mean-flow results are compared with those given in a previous paper where the same problem was attacked using a Prandtl mixing-length hypothesis. Iso-lines of turbulence kinetic energy and turbulence intensity are plotted in the plane of the flow. They highlight regions of high turbulence intensity in the stagnation zone and sharp gradients in intensity along the transition from adverse to favourable pressure gradient.

Study of Kapton Degradation under Simulated Shuttle Environment

NASA Technical Reports Server (NTRS)

Eck, T. G.; Hoffman, R. W.

1985-01-01

Weight loss and severe degradation of the surface of Kapton that occurs in low Earth orbit is studied. Atomic oxygen, the major ambient species at low Earth altitude and incident with approximately 5 eV energy in ram conditions, is the primary suspect, but a thorough study of oxygen-Kapton interactions has not yet been carried out. A low-energy ion source is used to simulate the shuttle low Earth orbit environment. This source, together with diagnostic tools including surface analysis and mass spectroscopic capability, is being used to carry out experiments from which quantum yields may be obtained.

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

Sampling and Analysis of Organic Molecules in the Plumes of Enceladus

NASA Astrophysics Data System (ADS)

Monroe, A. A.; Williams, P.; Anbar, A. D.; Tsou, P.

2012-12-01

The recent detection of organic molecules in the plumes of Enceladus, which also contain water and nitrogen (Waite et al., 2006; Matson et al., 2007), suggests that the geologically active South polar region contains habitable, subsurface water (McKay et al., 2008). Characterizing these molecules will be a high priority for any future mission to Enceladus. Sample return is highly desirable, but can it capture useful samples at Enceladus? Using Stardust mission parameters for comparison, we consider the survival of complex organic molecules during collection to assess the feasibility of one aspect of a sample return mission. A successful sample return mission must include the capability to capture and recover intact or partly intact molecules of particular astrobiological interest: lipids, amino and nucleic acids, polypeptides, and polynucleotides. The Stardust mission to comet Wild 2 successfully captured amino acids, amines, and PAHs using a combination of aerogel and Al foil (Sandford et al., 2006, 2010). For larger and more fragile molecules, particularly polypeptides and polynucleotides, low collisional damage is achieved by impact on low molecular weight surfaces. A particularly intriguing possibility is a capture surface pre-coated with organic matrices identified as ideal for analysis of various biomolecules using MALDI-MS (matrix-assisted laser desorption/ionization mass spectrometry) (Hillenkamp and Karas, 2007). MALDI is a standard technique with attomole sensitivity, exceptional mass resolution, and (bio)molecular specificity (Vestal, 2011). Capture surfaces appropriate for MALDI-MS analysis could be analyzed directly without post-return manipulation, minimizing post-capture damage to these molecules and the risk of contamination during handling. A hypothetical sample collection encounter speed of ~ 5 km/s corresponds to ~0.13 eV kinetic energy per amu. Studies of molecule survival and fragmentation exist for free hexapeptides impacting hydrocarbon surfaces in this energy range (Gu et al., 1999). Although a significant fraction of polypeptides fragment at these energies, typically only a subset of all the peptide bonds are cleaved, preserving some sequence information (Gu et al., 1999). Molecules encapsulated in ice grains may also be encountered and collected. It has been demonstrated that polypeptides and even nucleic acids can survive ice grain impacts at these energies because ice grain vaporization absorbs much of the impact energy (Aksyonov and Williams, 2001). For either scenario—isolated molecule or ice grain impact—molecules or significant fragments will mostly depart the initial impact surface at low energies and can be collected on adjacent capture surfaces. These preliminary considerations suggest that molecular sample return from Enceladus is feasible and would allow characterization with the full sensitivity and resolving power of modern terrestrial biomolecular mass spectrometry.

Analysis of Solar Wind Samples Returned by Genesis Using Laser Post Ionization Secondary Neutral Mass Spectrometry

NASA Astrophysics Data System (ADS)

Veryovkin, I. V.; Calaway, W. F.; Tripa, C. E.; Pellin, M. J.; Burnett, D. S.

2005-12-01

A new secondary neutral mass spectrometry (SNMS) instrument implementing laser post ionization (LPI) of ion sputtered and laser desorbed neutral species has been developed and constructed for the specific purpose of quantitative analysis of metallic elements at ultra trace levels in solar wind collector samples returned to Earth by the Genesis Discovery mission. The first LPI SNMS measurements are focusing on determining Al, Ca, Cr, and Mg in these samples. These measurements provide the first concentration and isotopic abundances determinations for several key metallic elements and also elucidate possible fractionation effects between the photosphere and the solar wind compositions. It is now documented that Genesis samples suffered surface contamination both during flight and during the breach of the Sample Return Capsule when it crashed. Since accurate quantitative analysis is compromised by sample contamination, several features have been built into the new LPI SNMS instrument to mitigate this difficulty. A normally-incident, low-energy (<500 eV) ion beam combined with a keV energy ion beam and a desorbing laser beam (both microfocused) enables dual beam analyses. The low-energy ion beam can be used to remove surface contaminant by sputtering with minimum ion beam mixing. This low-energy beam also will be used to perform ion beam milling, while either the microfocused ion or laser beam probes the solar wind elemental compositions as a function of sample depth. Because of the high depth resolution of dual beam analyses, such depth profiles clearly distinguish between surface contaminants and solar wind implanted atoms. In addition, in-situ optical and electron beam imaging for observing and avoiding particulates and scratches on solar wind sample surfaces is incorporated in the new LPI SNMS instrument to further reduce quantification problems. The current status of instrument tests and analyses will be presented. This work is supported by the U. S. Department of Energy, BES-Materials Sciences, under Contract W-31-109-ENG-38, and by NASA under Work Orders W-19,895 and W-10,091.

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

NASA Astrophysics Data System (ADS)

Zhao, Hui; Qin, Na

2012-01-01

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

Hydration property of globular proteins: An analysis of solvation free energy by energy representation method

NASA Astrophysics Data System (ADS)

Saito, Hiroaki; Matubayasi, Nobuyuki; Nishikawa, Kiyoshi; Nagao, Hidemi

2010-09-01

Molecular dynamics simulations and solvation free energy calculations of five globular proteins (BPTI, RNase A, Lysozyme, β-lactoglobulin A, and α-chymotrypsinogen A) have been carried out to elucidate the hydration properties. Solvation free energies of the proteins with explicit solvent were estimated by energy representation (ER) method. The calculated solvation free energies were correlated with the solvent accessible surface area of hydrophilic portion, being consistent with the hydrophilic property of the proteins. These results showed that the ER method should be a powerful tool for estimating the hydration property of proteins, showing a progress of the free energy calculation with explicit solvent.

Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study

PubMed Central

2017-01-01

Layered transition-metal chalcogenides have emerged as a fascinating new class of materials for catalysis. Here, we present periodic density functional theory (DFT) calculations of the adsorption of thiophene and the direct desulfurization reaction pathways on the (001), (011), and (111) surfaces of layered FeS. The fundamental aspects of the thiophene adsorption, including the initial adsorption geometries, adsorption energies, structural parameters, and electronic properties, are presented. From the calculated adsorption energies, we show that the flat adsorption geometries, wherein the thiophene molecule forms multiple π-bonds with the FeS surfaces, are energetically more favorable than the upright adsorption geometries, with the strength of adsorption decreasing in the order FeS(111) > FeS(011) > FeS(001). The adsorption of the thiophene onto the reactive (011) and (111) surfaces is shown to be characterized by charge transfer from the interacting Fe d-band to the π-system of the thiophene molecule, which causes changes of the intramolecular structure including loss of aromaticity and elongation of the C–S bonds. The thermodynamic and kinetic analysis of the elementary steps involved in the direct desulfurization of thiophene on the reactive FeS surfaces is also presented. Direct desulfurization of thiophene occurs preferentially on the (111) surface, as reflected by the overall exothermic reaction energy calculated for the process (ER = −0.15 eV), with an activation energy of 1.58 eV. PMID:29348782

Global change research related to the Earth's energy and hydrologic cycle

NASA Technical Reports Server (NTRS)

Perkey, Donald J.

1994-01-01

The following are discussed: Geophysical Modeling and Processes; Land Surface Processes and Atmospheric Interactions; Remote Sensing Technology and Geophysical Retrievals; and Scientific Data Management and Visual Analysis.

Tunnel Detection Using Seismic Methods

NASA Astrophysics Data System (ADS)

Miller, R.; Park, C. B.; Xia, J.; Ivanov, J.; Steeples, D. W.; Ryden, N.; Ballard, R. F.; Llopis, J. L.; Anderson, T. S.; Moran, M. L.; Ketcham, S. A.

2006-05-01

Surface seismic methods have shown great promise for use in detecting clandestine tunnels in areas where unauthorized movement beneath secure boundaries have been or are a matter of concern for authorities. Unauthorized infiltration beneath national borders and into or out of secure facilities is possible at many sites by tunneling. Developments in acquisition, processing, and analysis techniques using multi-channel seismic imaging have opened the door to a vast number of near-surface applications including anomaly detection and delineation, specifically tunnels. Body waves have great potential based on modeling and very preliminary empirical studies trying to capitalize on diffracted energy. A primary limitation of all seismic energy is the natural attenuation of high-frequency energy by earth materials and the difficulty in transmitting a high- amplitude source pulse with a broad spectrum above 500 Hz into the earth. Surface waves have shown great potential since the development of multi-channel analysis methods (e.g., MASW). Both shear-wave velocity and backscatter energy from surface waves have been shown through modeling and empirical studies to have great promise in detecting the presence of anomalies, such as tunnels. Success in developing and evaluating various seismic approaches for detecting tunnels relies on investigations at known tunnel locations, in a variety of geologic settings, employing a wide range of seismic methods, and targeting a range of uniquely different tunnel geometries, characteristics, and host lithologies. Body-wave research at the Moffat tunnels in Winter Park, Colorado, provided well-defined diffraction-looking events that correlated with the subsurface location of the tunnel complex. Natural voids related to karst have been studied in Kansas, Oklahoma, Alabama, and Florida using shear-wave velocity imaging techniques based on the MASW approach. Manmade tunnels, culverts, and crawl spaces have been the target of multi-modal analysis in Kansas and California. Clandestine tunnels used for illegal entry into the U.S. from Mexico were studied at two different sites along the southern border of California. All these studies represent the empirical basis for suggesting surface seismic has a significant role to play in tunnel detection and that methods are under development and very nearly at hand that will provide an effective tool in appraising and maintaining parameter security. As broadband sources, gravity-coupled towed spreads, and automated analysis software continues to make advancements, so does the applicability of routine deployment of seismic imaging systems that can be operated by technicians with interpretation aids for nearly real-time target selection. Key to making these systems commercial is the development of enhanced imaging techniques in geologically noisy areas and highly variable surface terrain.

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

Tyrrell, Evan; Denny, Angelita

Fifty-two groundwater samples and one surface water sample were collected at the Monument Valley, Arizona, Processing Site to monitor groundwater contaminants for evaluating the effectiveness of the proposed compliance strategy as specified in the 1999 Final Site Observational Work Plan for the UMTRA Project Site at Monument Valley, Arizona. Sampling and analyses were conducted as specified in the Sampling and Analysis Plan for U.S. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated, http://energy.gov/lm/downloads/sampling-and-analysis-plan-us-department- energy-office-legacy-management-sites). Samples were collected for metals, anions, nitrate + nitrite as N, and ammonia as N analyses at all locations.

Interactions on External MOF Surfaces: Desorption of Water and Ethanol from CuBDC Nanosheets.

PubMed

Elder, Alexander C; Aleksandrov, Alexandr B; Nair, Sankar; Orlando, Thomas M

2017-10-03

The external surfaces of metal-organic framework (MOF) materials are difficult to experimentally isolate due to the high porosities of these materials. MOF surface surrogates in the form of copper benzenedicarboxylate (CuBDC) nanosheets were synthesized using a bottom-up approach, and the surface interactions of water and ethanol were investigated by temperature-programmed desorption (TPD). A method of analysis of diffusion-influenced TPD was developed to measure the desorption properties of these porous materials. This approach also allows the extraction of diffusion coefficients from TPD data. The transmission Fourier transform infrared spectra, powder X-ray diffraction patterns, and TPD data indicate that water desorbs from CuBDC nanosheets with activation energies of 44 ± 2 kJ/mol at edge sites and 58 ± 1 kJ/mol at external surface and internal and pore sites. Ethanol desorbs with activation energies of 58 ± 1 kJ/mol at internal pore sites and 66 ± 0.4 kJ/mol at external surface sites. Co-adsorption of water and ethanol was also investigated. The presence of ethanol was found to inhibit the desorption of water, resulting in a water desorption process with an activation energy of 68 ± 0.7 kJ/mol.

Properties of model atomic free-standing thin films.

PubMed

Shi, Zane; Debenedetti, Pablo G; Stillinger, Frank H

2011-03-21

We present a computational study of the thermodynamic, dynamic, and structural properties of free-standing thin films, investigated via molecular dynamics simulation of a glass-forming binary Lennard-Jones mixture. An energy landscape analysis is also performed to study glassy states. At equilibrium, species segregation occurs, with the smaller minority component preferentially excluded from the surface. The film's interior density and interface width depend solely on temperature and not the initialization density. The atoms at the surface of the film have a higher lateral diffusivity when compared to the interior. The average difference between the equilibrium and inherent structure energies assigned to individual particles, as a function of the distance from the center of the film, increases near the surface. A minimum of this difference occurs in the region just under the liquid-vapor interface. This suggests that the surface atoms are able to sample the underlying energy landscape more effectively than those in the interior, and we suggest a possible relationship of this observation to the recently reported formation of stable glasses by vapor phase deposition.

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, T.

1986-01-01

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Inelastic vibrational bulk and surface losses of swift electrons in ionic nanostructures

NASA Astrophysics Data System (ADS)

Hohenester, Ulrich; Trügler, Andreas; Batson, Philip E.; Lagos, Maureen J.

2018-04-01

In a recent paper [Lagos et al., Nature (London) 543, 533 (2017), 10.1038/nature21699] we have used electron energy loss spectroscopy with sub-10 meV energy and atomic spatial resolution to map optical and acoustic, bulk and surface vibrational modes in magnesium oxide nanocubes. We found that a local dielectric description works well for the simulation of aloof geometries, similar to related work for surface plasmons and surface plasmon polaritons, while for intersecting geometries such a description fails to reproduce the rich spectral features associated with excitation of bulk acoustic and optical phonons. To account for scatterings with a finite momentum exchange, in this paper we investigate molecular and lattice dynamics simulations of bulk losses in magnesium-oxide nanocubes using a rigid-ion description and investigate the loss spectra for intersecting electron beams. From our analysis we can evaluate the capability of electron energy loss spectroscopy for the investigation of phonon modes at the nanoscale, and we discuss shortcomings of our simplified approach as well as directions for future investigations.

Simulations of GCR interactions within planetary bodies using GEANT4

NASA Astrophysics Data System (ADS)

Mesick, K.; Feldman, W. C.; Stonehill, L. C.; Coupland, D. D. S.

2017-12-01

On planetary bodies with little to no atmosphere, Galactic Cosmic Rays (GCRs) can hit the body and produce neutrons primarily through nuclear spallation within the top few meters of the surfaces. These neutrons undergo further nuclear interactions with elements near the planetary surface and some will escape the surface and can be detected by landed or orbiting neutron radiation detector instruments. The neutron leakage signal at fast neutron energies provides a measure of average atomic mass of the near-surface material and in the epithermal and thermal energy ranges is highly sensitive to the presence of hydrogen. Gamma-rays can also escape the surface, produced at characteristic energies depending on surface composition, and can be detected by gamma-ray instruments. The intra-nuclear cascade (INC) that occurs when high-energy GCRs interact with elements within a planetary surface to produce the leakage neutron and gamma-ray signals is highly complex, and therefore Monte Carlo based radiation transport simulations are commonly used for predicting and interpreting measurements from planetary neutron and gamma-ray spectroscopy instruments. In the past, the simulation code that has been widely used for this type of analysis is MCNPX [1], which was benchmarked against data from the Lunar Neutron Probe Experiment (LPNE) on Apollo 17 [2]. In this work, we consider the validity of the radiation transport code GEANT4 [3], another widely used but open-source code, by benchmarking simulated predictions of the LPNE experiment to the Apollo 17 data. We consider the impact of different physics model options on the results, and show which models best describe the INC based on agreement with the Apollo 17 data. The success of this validation then gives us confidence in using GEANT4 to simulate GCR-induced neutron leakage signals on Mars in relevance to a re-analysis of Mars Odyssey Neutron Spectrometer data. References [1] D.B. Pelowitz, Los Alamos National Laboratory, LA-CP-05-0369, 2005. [2] G.W. McKinney et al, Journal of Geophysics Research, 111, E06004, 2006. [3] S. Agostinelli et al, Nuclear Instrumentation and Methods A, 506, 2003.

Osmium Atoms and Os2 Molecules Move Faster on Selenium-Doped Compared to Sulfur-Doped Boronic Graphenic Surfaces

PubMed Central

2015-01-01

We deposited Os atoms on S- and Se-doped boronic graphenic surfaces by electron bombardment of micelles containing 16e complexes [Os(p-cymene)(1,2-dicarba-closo-dodecarborane-1,2-diselenate/dithiolate)] encapsulated in a triblock copolymer. The surfaces were characterized by energy-dispersive X-ray (EDX) analysis and electron energy loss spectroscopy of energy filtered TEM (EFTEM). Os atoms moved ca. 26× faster on the B/Se surface compared to the B/S surface (233 ± 34 pm·s–1versus 8.9 ± 1.9 pm·s–1). Os atoms formed dimers with an average Os–Os distance of 0.284 ± 0.077 nm on the B/Se surface and 0.243 ± 0.059 nm on B/S, close to that in metallic Os. The Os2 molecules moved 0.83× and 0.65× more slowly than single Os atoms on B/S and B/Se surfaces, respectively, and again markedly faster (ca. 20×) on the B/Se surface (151 ± 45 pm·s–1 versus 7.4 ± 2.8 pm·s–1). Os atom motion did not follow Brownian motion and appears to involve anchoring sites, probably S and Se atoms. The ability to control the atomic motion of metal atoms and molecules on surfaces has potential for exploitation in nanodevices of the future. PMID:26525180

Comparison of the effect of plasma treatment and gamma ray irradiation on PS-Cu nanocomposite films surface

NASA Astrophysics Data System (ADS)

Farag, O. F.

2018-06-01

Polystyrene-copper (PS-Cu) nanocomposite films were treated with DC N2 plasma and gamma rays irradiations. The plasma treatment of PS-Cu film surface was carried out at different treatment times, gas pressure 0.4 Torr and the applied power 3.5 W. On the other hand, the treatment with gamma rays irradiation were carried out at irradiation doses 10, 30 and 50 kGy. The induced changes in surface properties of PS-Cu films were investigated with UV-viss spectroscopy, scanning electron microscopy (SEM) and FTIR spectroscopy techniques. In addition, the wettability property, surface free energy, spreading coefficient and surface roughness of the treated samples were studied by measuring the contact angle. The UV-viss spectroscopy analysis revealed that the optical band gap decreases with increasing the treatment time and the irradiation dose for plasma and gamma treatments, respectively. SEM observations showed that the particle size of copper particles was increased with increasing the treatment time and the irradiation dose, but gamma treatment changes the copper particles size from nano scale to micro scale. The contact angle measurements showing that the wettability property, surface free energy, spreading coefficient and surface roughness of the treated PS-Cu samples were increased remarkably with increasing the treatment time and the irradiation dose for plasma and gamma treatments, respectively. The contact angle, surface free energy, spreading coefficient and surface roughness of the treated PS-Cu samples are more influenced by plasma treatment than gamma treatment.

Shale gas, wind and water: assessing the potential cumulative impacts of energy development on ecosystem services within the Marcellus play.

PubMed

Evans, Jeffrey S; Kiesecker, Joseph M

2014-01-01

Global demand for energy has increased by more than 50 percent in the last half-century, and a similar increase is projected by 2030. This demand will increasingly be met with alternative and unconventional energy sources. Development of these resources causes disturbances that strongly impact terrestrial and freshwater ecosystems. The Marcellus Shale gas play covers more than 160,934 km(2) in an area that provides drinking water for over 22 million people in several of the largest metropolitan areas in the United States (e.g. New York City, Washington DC, Philadelphia & Pittsburgh). Here we created probability surfaces representing development potential of wind and shale gas for portions of six states in the Central Appalachians. We used these predictions and published projections to model future energy build-out scenarios to quantify future potential impacts on surface drinking water. Our analysis predicts up to 106,004 new wells and 10,798 new wind turbines resulting up to 535,023 ha of impervious surface (3% of the study area) and upwards of 447,134 ha of impacted forest (2% of the study area). In light of this new energy future, mitigating the impacts of energy development will be one of the major challenges in the coming decades.

Shale Gas, Wind and Water: Assessing the Potential Cumulative Impacts of Energy Development on Ecosystem Services within the Marcellus Play

PubMed Central

Evans, Jeffrey S.; Kiesecker, Joseph M.

2014-01-01

Global demand for energy has increased by more than 50 percent in the last half-century, and a similar increase is projected by 2030. This demand will increasingly be met with alternative and unconventional energy sources. Development of these resources causes disturbances that strongly impact terrestrial and freshwater ecosystems. The Marcellus Shale gas play covers more than 160,934 km2 in an area that provides drinking water for over 22 million people in several of the largest metropolitan areas in the United States (e.g. New York City, Washington DC, Philadelphia & Pittsburgh). Here we created probability surfaces representing development potential of wind and shale gas for portions of six states in the Central Appalachians. We used these predictions and published projections to model future energy build-out scenarios to quantify future potential impacts on surface drinking water. Our analysis predicts up to 106,004 new wells and 10,798 new wind turbines resulting up to 535,023 ha of impervious surface (3% of the study area) and upwards of 447,134 ha of impacted forest (2% of the study area). In light of this new energy future, mitigating the impacts of energy development will be one of the major challenges in the coming decades. PMID:24586599

Retrospective analysis of pulsed radiofrequency energy therapy use in the treatment of chronic pressure ulcers.

PubMed

Conner-Kerr, Teresa; Isenberg, Richard A

2012-06-01

: The purpose of the study was to evaluate the benefit of using pulsed radiofrequency energy (PRFE) therapy in the treatment of chronic pressure ulcers. : A retrospective analysis was performed using case series data from the Provant Wound Registry, which consists of demographic characteristics and wound healing outcomes for patients treated with the Provant Therapy System. : The analysis subset consisted of data from 39 distinct centers, including both residential and ambulatory care facilities. : The analysis included data from 89 patients. The majority of patients (89%) were cared for in residential facilities, whereas 11% of patients were cared for in ambulatory care facilities. : Specific outcomes that assessed wound healing between the initial time point and at the 4-week follow-up were as follows: percent wound surface area reduction (PWAR), proportion of wounds achieving 50% reduction or greater in wound surface area (50% PWAR), and the rate of wound healing (wound healing trajectory in centimeters squared per day). : Overall, there was a 51% median reduction in wound surface area (PWAR) after 4 weeks of PRFE therapy for wounds in the study, with 51% of wounds (56/110) achieving 50% reduction or greater in wound surface area (50% PWAR). Rate of healing measurements for the overall study group showed a median wound healing trajectory of 0.13 cm/d at 4 weeks. : Compared with historical controls and other studies using similar surrogate wound healing markers, these results suggest PRFE therapy is a beneficial adjuvant treatment option for healing chronic pressure ulcers.

Experimental and Theoretical Investigations of Glass Surface Charging Phenomena

NASA Astrophysics Data System (ADS)

Agnello, Gabriel

Charging behavior of multi-component display-type (i.e. low alkali) glass surfaces has been studied using a combination of experimental and theoretical methods. Data obtained by way of a Rolling Sphere Test (RST), streaming/zeta potential and surface energy measurements from commercially available display glass surfaces (Corning EAGLE XGRTM and Lotus(TM) XT) suggest that charge accumulation is highly dependent on surface treatment (chemical and/or physical modification) and measurement environment, presumably through reactionary mechanisms at the surface with atmospheric moisture. It has been hypothesized that water dissociation, along with the corresponding hydroxylation of the glass surface, are important processes related to charging in glass-metal contact systems. Classical Molecular Dynamics (MD) simulations, in conjunction with various laboratory based measurements (RST, a newly developed ElectroStatic Gauge (ESG) and Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS)) on simpler Calcium AluminoSilicate (CAS) glass surfaces were used to further explore these phenomena. Analysis of simulated high-silica content (≥50%) (CAS) glass structures suggest that controlled variation of bulk chemistry can directly affect surface defect concentrations, such as non-bridging oxygen (NBO), which can be suitable high-energy sites for hydrolysis-type reactions to occur. Calculated NBO surface concentrations correlate well with charge based measurements on laboratory fabricated CAS surfaces. The data suggest that a directional/polar shift in contact-charge transfer occurs at low silica content (≤50%) where the highest concentrations of NBOs are observed. Surface charging sensitivity with respect to NBO concentration decreases as the relative humidity of the measurement environment increases; which should be expected as the highly reactive sites are progressively covered by liquid water layers. DRIFTS analysis of CAS powders expand on this analysis showing a gradual increase in molecular water absorption at the surface in samples containing ≥60% silica, and an abrupt decrease in those with ≤60% silica. This behavior is very likely related to the aforementioned charge polarity shift (negative (-) to positive (+)) in low silica containing glasses, leading to the conclusion that structural defect mediated charge accumulation and/or transfer are likely to be important mechanisms related to the contact charging of glass surfaces.

GCIP water and energy budget synthesis (WEBS)

USGS Publications Warehouse

Roads, J.; Lawford, R.; Bainto, E.; Berbery, E.; Chen, S.; Fekete, B.; Gallo, K.; Grundstein, A.; Higgins, W.; Kanamitsu, M.; Krajewski, W.; Lakshmi, V.; Leathers, D.; Lettenmaier, D.; Luo, L.; Maurer, E.; Meyers, T.; Miller, D.; Mitchell, Ken; Mote, T.; Pinker, R.; Reichler, T.; Robinson, D.; Robock, A.; Smith, J.; Srinivasan, G.; Verdin, K.; Vinnikov, K.; Vonder, Haar T.; Vorosmarty, C.; Williams, S.; Yarosh, E.

2003-01-01

As part of the World Climate Research Program's (WCRPs) Global Energy and Water-Cycle Experiment (GEWEX) Continental-scale International Project (GCIP), a preliminary water and energy budget synthesis (WEBS) was developed for the period 1996-1999 fromthe "best available" observations and models. Besides this summary paper, a companion CD-ROM with more extensive discussion, figures, tables, and raw data is available to the interested researcher from the GEWEX project office, the GAPP project office, or the first author. An updated online version of the CD-ROM is also available at http://ecpc.ucsd.edu/gcip/webs.htm/. Observations cannot adequately characterize or "close" budgets since too many fundamental processes are missing. Models that properly represent the many complicated atmospheric and near-surface interactions are also required. This preliminary synthesis therefore included a representative global general circulation model, regional climate model, and a macroscale hydrologic model as well as a global reanalysis and a regional analysis. By the qualitative agreement among the models and available observations, it did appear that we now qualitatively understand water and energy budgets of the Mississippi River Basin. However, there is still much quantitative uncertainty. In that regard, there did appear to be a clear advantage to using a regional analysis over a global analysis or a regional simulation over a global simulation to describe the Mississippi River Basin water and energy budgets. There also appeared to be some advantage to using a macroscale hydrologic model for at least the surface water budgets. Copyright 2003 by the American Geophysical Union.

Solar Radiation and Cloud Radiative Forcing in the Pacific Warm Pool Estimated Using TOGA COARE Measurements

NASA Technical Reports Server (NTRS)

Chou, Ming-Dah; Chou, Shu-Hsien; Zhao, Wenzhong

1999-01-01

The energy budget of the tropical western Pacific (TWP) is particularly important because this is one of the most energetic convection regions on the Earth. Nearly half of the solar radiation incident at the top of atmosphere is absorbed at the surface and only about 22% absorbed in the atmosphere. A large portion of the excess heat absorbed at the surface is transferred to the atmosphere through evaporation, which provides energy and water for convection and precipitation. The western equatorial Pacific is characterized by the highest sea surface temperature (SST) and heaviest rainfall in the world ocean. A small variation of SST associated with the eastward shift of the warm pool during El-Nino/Souther Oscillation changes the atmospheric circulation pattern and affects the global climate. In a study of the TWP surface heat and momentum fluxes during the Tropical Ocean and Global Atmosphere Coupled Ocean-Atmosphere Response Experiment (TOGA COARE) Intensive observing period (IOP) from November 1992 to February have found that the solar radiation is the most important component of the surface energy budget, which undergoes significant temporal and spatial variation. The variations are influenced by the two 40-50 days Madden Julian Oscillations (MJOs) which propagated eastward from the Indian Ocean to the Central Pacific during the IOP. The TWP surface solar radiation during the COARE IOP was investigated by a number of studies. In addition, the effects of clouds on the solar heating of the atmosphere in the TWP was studied using energy budget analysis. In this study, we present some results of the TWP surface solar shortwave or SW radiation budget and the effect of clouds on the atmospheric solar heating using the surface radiation measurements and Japan's Geostationary Meteorological Satellite 4 radiance measurements during COARE IOP.

Validation of a Novel Technique and Evaluation of the Surface Free Energy of Food

PubMed Central

Senturk Parreidt, Tugce; Schmid, Markus; Hauser, Carolin

2017-01-01

Characterizing the physical properties of a surface is largely dependent on determining the contact angle exhibited by a liquid. Contact angles on the surfaces of rough and irregularly-shaped food samples are difficult to measure using a contact angle meter (goniometer). As a consequence, values for the surface energy and its components can be mismeasured. The aim of this work was to use a novel contact angle measurement method, namely the snake-based ImageJ program, to accurately measure the contact angles of rough and irregular shapes, such as food samples, and so enable more accurate calculation of the surface energy of food materials. In order to validate the novel technique, the contact angles of three different test liquids on four different smooth polymer films were measured using both the ImageJ software with the DropSnake plugin and the widely used contact angle meter. The distributions of the values obtained by the two methods were different. Therefore, the contact angles, surface energies, and polar and dispersive components of plastic films obtained using the ImageJ program and the Drop Shape Analyzer (DSA) were interpreted with the help of simple linear regression analysis. As case studies, the superficial characteristics of strawberry and endive salad epicarp were measured with the ImageJ program and the results were interpreted with the Drop Shape Analyzer equivalent according to our regression models. The data indicated that the ImageJ program can be successfully used for contact angle determination of rough and strongly hydrophobic surfaces, such as strawberry epicarp. However, for the special geometry of droplets on slightly hydrophobic surfaces, such as salad leaves, the program code interpolation part can be altered. PMID:28425932

Scanning electron microscopy and X-ray energy dispersive spectroscopy - useful tools in the analysis of pharmaceutical products

NASA Astrophysics Data System (ADS)

Sarecka-Hujar, Beata; Balwierz, Radoslaw; Ostrozka-Cieslik, Aneta; Dyja, Renata; Lukowiec, Dariusz; Jankowski, Andrzej

2017-11-01

The quality of the drug, its purity and identification of degradation products provide the highest quality of pharmaceutical products. The energy dispersive spectroscopy (EDS) method analyses the percentage of each element form as well as their distribution, and morphological characteristics of the drug form. We analysed the usefulness of EDS method in testing orally disintegrating tablets (ODT) with trimetazidine hydrochloride with high resolution scanning electron microscopy (SEM, SUPRA25 Carl Zeiss company) with spectrophotometer equipped with an X-ray energy dispersion (EDAX Company). The samples of the analysed tablets were imaged after applying conductive layers of gold on their surface. In the EDS analysis the compositions of each sample of the obtained tablets were observed to be virtually identical. The differences in the content of carbon and oxygen came from differences in the composition of particular tablets. The presence of gold in the composition resulted from the sputtering the surface of tablets with gold during the analysis. Knowing the composition of the tablet, SEM-EDS method helps to locate and identify the impurities and degradation products of the compounds, leading to a better understanding of the mechanisms of their formation.

An Extension of Analysis of Solar-Heated Thermal Wadis to Support Extended-Duration Lunar Exploration

NASA Technical Reports Server (NTRS)

Balasubramaniam, R.; Gokoglu, S. A.; Sacksteder, K. R.; Wegeng, R. S.; Suzuki, N. H.

2010-01-01

The realization of the renewed exploration of the Moon presents many technical challenges; among them is the survival of lunar surface assets during periods of darkness when the lunar environment is very cold. Thermal wadis are engineered sources of stored solar energy using modified lunar regolith as a thermal storage mass that can supply energy to protect lightweight robotic rovers or other assets during the lunar night. This paper describes an extension of an earlier analysis of performance of thermal wadis based on the known solar illumination of the Moon and estimates of producible thermal properties of modified lunar regolith. The current analysis has been performed for the lunar equatorial region and validates the formerly used 1-D model by comparison of predictions to those obtained from 2-D and 3-D computations. It includes the effects of a thin dust layer covering the surface of the wadi, and incorporating either water as a phase-change material or aluminum stakes as a high thermal conductivity material into the regolith. The calculations indicate that thermal wadis can provide the desired thermal energy and temperature control for the survival of rovers or other equipment during periods of darkness.

Effects of leaf area index on the coupling between water table, land surface energy fluxes, and planetary boundary layer at the regional scale

NASA Astrophysics Data System (ADS)

Lu, Y.; Rihani, J.; Langensiepen, M.; Simmer, C.

2013-12-01

Vegetation plays an important role in the exchange of moisture and energy at the land surface. Previous studies indicate that vegetation increases the complexity of the feedbacks between the atmosphere and subsurface through processes such as interception, root water uptake, leaf surface evaporation, and transpiration. Vegetation cover can affect not only the interaction between water table depth and energy fluxes, but also the development of the planetary boundary layer. Leaf Area Index (LAI) is shown to be a major factor influencing these interactions. In this work, we investigate the sensitivity of water table, surface energy fluxes, and atmospheric boundary layer interactions to LAI as a model input. We particularly focus on the role LAI plays on the location and extent of transition zones of strongest coupling and how this role changes over seasonal timescales for a real catchment. The Terrestrial System Modelling Platform (TerrSysMP), developed within the Transregional Collaborative Research Centre 32 (TR32), is used in this study. TerrSysMP consists of the variably saturated groundwater model ParFlow, the land surface model Community Land Model (CLM), and the regional climate and weather forecast model COSMO (COnsortium for Small-scale Modeling). The sensitivity analysis is performed over a range of LAI values for different vegetation types as extracted from the Moderate Resolution Imaging Spectroradiometer (MODIS) dataset for the Rur catchment in Germany. In the first part of this work, effects of vegetation structure on land surface energy fluxes and their connection to water table dynamics are studied using the stand-alone CLM and the coupled subsurface-surface components of TerrSysMP (ParFlow-CLM), respectively. The interconnection between LAI and transition zones of strongest coupling are investigated and analyzed through a subsequent set of subsurface-surface-atmosphere coupled simulations implementing the full TerrSysMP model system.

Surface studies of anatase and rutile single crystals as model solar cell materials

NASA Astrophysics Data System (ADS)

Mallick, Asim K.

The adsorption of ionic and molecular species on anatase and rutile TiO[2] single crystals has been investigated using synchrotron radiation photoemission spectroscopy. For clean single crystal anatase (101) and (001), and rutile (110) surfaces, a resonant enhancement of the O 2p valence band photoemission intensity is observed as the photon energy is swept through the Ti 3p→3d and 3p→4s optical transition energy, which indicates strong hybridization between Ti and O ions. A small defect peak is observed around 1.1 eV binding energy (B.E.) with respect to the Fermi energy on both anatase (101) and (001) surfaces and at 0.9 eV B.E. on the rutile (110) surface following annealing to 650 °C in UHV. This indicates the surfaces are reduced giving rise to surface Ti[3+]. The adsorption of Cul on single crystal TiO[2] surfaces has been studied using resonant photoemission spectroscopy. The thickness of the Cul overlayer was estimated using core level photoemission via a simple two-layer model and through simulated Auger spectra using the Simulation of Electron Spectra for Surface Analysis (SESSA) database. Photoemission spectra taken at the Ti 3p→3d/4s and Cu 3p→3d/4s optical energies show evidence of strong resonances. In case of the Cu resonances, a particularly strong resonance of a satellite structure at 16 eV B.E. at a photon energy of 77 eV is observed. At the same photon energy an antiresonance is found for valence band features associated with the CuI overlayer indicating a strong ligand-hole screening effect. Band bending effects are observed at both CuI anatase and CuI rutile interfaces, consistent with the formation of a p - n junction. Water adsorption on the single crystal anatase TiO[2] (101) surface has been investigated using ultraviolet photoemission spectroscopy (UPS) at room temperature in order to understand the fundamental interaction of water with anatase surfaces. Following water adsorption the spectra contain features at 6.04 and 10.2 eV B.E. which are identified as hydroxyl (OH) species indicating water is adsorbed in a dissociative mode. The adsorption of L-phenylglycine on single ciystal anatase TiO[2] (101) and (001) surfaces has also been studied using synchrotron radiation UPS. Phenylglycine adsorption features are assigned by comparison with studies of gas-phase glycine, UPS spectra of glycine on rutile TiO[2] (110) and with the gas-phase benzene UPS spectrum.

A GLOBAL ASSESSMENT OF SOLAR ENERGY RESOURCES: NASA's Prediction of Worldwide Energy Resources (POWER) Project

NASA Astrophysics Data System (ADS)

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

2010-12-01

NASA's POWER project, or the Prediction of the Worldwide Energy Resources project, synthesizes and analyzes data on a global scale. The products of the project find valuable applications in the solar and wind energy sectors of the renewable energy industries. The primary source data for the POWER project are NASA's World Climate Research Project (WCRP)/Global Energy and Water cycle Experiment (GEWEX) Surface Radiation Budget (SRB) project (Release 3.0) and the Global Modeling and Assimilation Office (GMAO) Goddard Earth Observing System (GEOS) assimilation model (V 4.0.3). Users of the POWER products access the data through NASA's Surface meteorology and Solar Energy (SSE, Version 6.0) website (http://power.larc.nasa.gov). Over 200 parameters are available to the users. The spatial resolution is 1 degree by 1 degree now and will be finer later. The data covers from July 1983 to December 2007, a time-span of 24.5 years, and are provided as 3-hourly, daily and monthly means. As of now, there have been over 18 million web hits and over 4 million data file downloads. The POWER products have been systematically validated against ground-based measurements, and in particular, data from the Baseline Surface Radiation Network (BSRN) archive, and also against the National Solar Radiation Data Base (NSRDB). Parameters such as minimum, maximum, daily mean temperature and dew points, relative humidity and surface pressure are validated against the National Climate Data Center (NCDC) data. SSE feeds data directly into Decision Support Systems including RETScreen International clean energy project analysis software that is written in 36 languages and has greater than 260,000 users worldwide.

Ultrashort laser pulses and electromagnetic pulse generation in air and on dielectric surfaces.

PubMed

Sprangle, P; Peñano, J R; Hafizi, B; Kapetanakos, C A

2004-06-01

Intense, ultrashort laser pulses propagating in the atmosphere have been observed to emit sub-THz electromagnetic pulses (EMPS). The purpose of this paper is to analyze EMP generation from the interaction of ultrashort laser pulses with air and with dielectric surfaces and to determine the efficiency of conversion of laser energy to EMP energy. In our self-consistent model the laser pulse partially ionizes the medium, forms a plasma filament, and through the ponderomotive forces associated with the laser pulse, drives plasma currents which are the source of the EMP. The propagating laser pulse evolves under the influence of diffraction, Kerr focusing, plasma defocusing, and energy depletion due to electron collisions and ionization. Collective effects and recombination processes are also included in the model. The duration of the EMP in air, at a fixed point, is found to be a few hundred femtoseconds, i.e., on the order of the laser pulse duration plus the electron collision time. For steady state laser pulse propagation the flux of EMP energy is nonradiative and axially directed. Radiative EMP energy is present only for nonsteady state or transient laser pulse propagation. The analysis also considers the generation of EMP on the surface of a dielectric on which an ultrashort laser pulse is incident. For typical laser parameters, the power and energy conversion efficiency from laser radiation to EMP radiation in both air and from dielectric surfaces is found to be extremely small, < 10(-8). Results of full-scale, self-consistent, numerical simulations of atmospheric and dielectric surface EMP generation are presented. A recent experiment on atmospheric EMP generation is also simulated.

Surface thermodynamics and adhesion forces governing bacterial transmission in contact lens related microbial keratitis.

PubMed

Qu, Wenwen; Busscher, Henk J; Hooymans, Johanna M M; van der Mei, Henny C

2011-06-15

Contact lens induced microbial keratitis results from bacterial transmission from one surface to another. We investigated the adhesion forces of Pseudomonas aeruginosa, Staphylococci and Serratia to different contact lenses, lens cases and corneal surfaces using AFM, and applied a Weibull analysis on these adhesion forces to calculate bacterial transmission probabilities from lens case to corneas with a contact lens as an intermediate. Also a new surface thermodynamic parameter was introduced, the interfacial free energy of transmission, which in essence compares the interfacial free energies of bacterial adhesion, calculated from measured contact angles with liquids on the donating and receiving surfaces in the transmission process. Bacterial adhesion forces were generally strongest among all eight strains for the lens case (-6.5 to -12.0 nN) and corneas (-3.5 to -11.5 nN), while contact lenses (-0.6 to -13.1 nN) exerted slightly smaller adhesion forces. Consequently, bacterial transmission from lens case to contact lens yielded a smaller contribution in the final transmission than from contact lens to cornea. Bacterial transmission probabilities as derived from force analyses were higher when the interfacial free energies of transmission were more negative, which is in line with surface thermodynamic principles. Therewith this parameter could provide useful in analyzing other bacterial transmission phenomena between donating and receiving surfaces as well. Copyright © 2011 Elsevier Inc. All rights reserved.

Evapotranspiration from combined reflected solar and emitted terrestrial radiation - Preliminary FIFE results from AVHRR data

NASA Technical Reports Server (NTRS)

Goward, S. N.; Hope, A. S.

1989-01-01

The relation between remotely sensed spectral vegetation indices and thermal IR measurements is studied. Land surface evapotranspiration is evaluated based on this relationship. Analysis of the AVHRR data, obtained in Kansas in 1987, reveal a strong correlation between the spectral vegetation indices and surface temperature and this relation covaries with surface moisture conditions. It is noted that the relation between remotely sensed measurements of canopy green foliage and surface temperature is useful for examining variations in the interface thermal inertia and energy balance Bowen ratio.

Interfacially Optimized, High Energy Density Nanoparticle-Polymer Composites for Capacitive Energy Storage

NASA Astrophysics Data System (ADS)

Shipman, Joshua; Riggs, Brian; Luo, Sijun; Adireddy, Shiva; Chrisey, Douglas

Energy storage is a green energy technology, however it must be cost effective and scalable to meet future energy demands. Polymer-nanoparticle composites are low cost and potentially offer high energy storage. This is based on the high breakdown strength of polymers and the high dielectric constant of ceramic nanoparticles, but the incoherent nature of the interface between the two components prevents the realization of their combined full potential. We have created inkjet printable nanoparticle-polymer composites that have mitigated many of these interface effects, guided by first principle modelling of the interface. We detail density functional theory modelling of the interface and how it has guided our use in in specific surface functionalizations and other inorganic layers. We have validated our approach by using finite element analysis of the interface. By choosing the correct surface functionalization we are able to create dipole traps which further increase the breakdown strength of our composites. Our nano-scale understanding has allowed us to create the highest energy density composites currently available (>40 J/cm3).

Droplets on liquid surfaces: Dual equilibrium states and their energy barrier

NASA Astrophysics Data System (ADS)

Shabani, Roxana; Kumar, Ranganathan; Cho, Hyoung J.

2013-05-01

Floating aqueous droplets were formed at oil-air interface, and two stable configurations of (i) non-coalescent droplet and (ii) cap/bead droplet were observed. General solutions for energy and force analysis were obtained for both configurations and were shown to be in good agreement with the experimental observations. The energy barrier obtained for transition from configuration (i) to configuration (ii) was correlated to the droplet release height and the probability of non-coalescent droplet formation.

The effect of piezoelectric ultrasonic instrumentation on titanium discs: a microscopy and trace elemental analysis in vitro study.

PubMed

Tawse-Smith, A; Atieh, M A; Tompkins, G; Duncan, W J; Reid, M R; Stirling, C H

2016-08-01

To evaluate in vitro topographical and composition changes by piezoelectric ultrasonic instrumentation with metallic and plastic tips on machined and moderately roughened titanium surfaces. Twenty machined and moderately roughened laser-marked titanium discs were ultrasonically instrumented with metallic and plastic tips. Surface instrumentation was carried out with controlled pressure for 20 and 30 seconds at two power settings. For each time and power setting, instrumentation was repeated four times with one instrumentation per disc quadrant. Surface topography analysis was performed using scanning electron microscopy (SEM) and confocal laser scanning microscopy (CLSM). Surface roughness measurements were compared between instrumented and non-instrumented surfaces. Surface element composition and rinsing solutions were evaluated using energy-dispersive spectroscopy (EDS) and trace elemental analysis using inductively coupled plasma mass spectrometry (ICPMS), respectively. SEM photomicrographs and CLSM 3D surface plot images of instrumented machined and moderately roughened surfaces demonstrated severe surface topographical alterations with metallic tips and mild to moderate changes for plastic tip instrumented sites. ICPMS analysis of the rinsing solutions identified titanium and other metal traces with the use of metallic tips, and mainly titanium and carbon when plastic tips were used. Surface EDS analysis showed elemental traces of the ultrasonic tips. Ultrasonic instrumentation with metallic or plastic tips created surface topographical and compositional changes. Different changes in surface topography were noted between the surfaces, as the roughness of the machined surfaces increased while the extent of roughness of the moderately roughened surfaces decreased. The clinical relevance of these changes is yet to be determined. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

The Regional Influence of the Arctic Oscillation and Arctic Dipole on the Wintertime Arctic Surface Radiation Budget and Sea Ice Growth

NASA Technical Reports Server (NTRS)

Hegyi, Bradley M.; Taylor, Patrick C.

2017-01-01

An analysis of 2000-2015 monthly Clouds and the Earth's Radiant Energy System-Energy Balanced and Filled (CERES-EBAF) and Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA2) data reveals statistically significant fall and wintertime relationships between Arctic surface longwave (LW) radiative flux anomalies and the Arctic Oscillation (AO) and Arctic Dipole (AD). Signifying a substantial regional imprint, a negative AD index corresponds with positive downwelling clear-sky LW flux anomalies (greater than10W m(exp -2)) north of western Eurasia (0 deg E-120 deg E) and reduced sea ice growth in the Barents and Kara Seas in November-February. Conversely, a positive AO index coincides with negative clear-sky LW flux anomalies and minimal sea ice growth change in October-November across the Arctic. Increased (decreased) atmospheric temperature and water vapor coincide with the largest positive (negative) clear-sky flux anomalies. Positive surface LW cloud radiative effect anomalies also accompany the negative AD index in December-February. The results highlight a potential pathway by which Arctic atmospheric variability influences the regional surface radiation budget over areas of Arctic sea ice growth.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Seismic signatures of carbonate caves affected by near-surface absorptions

NASA Astrophysics Data System (ADS)

Rao, Ying; Wang, Yanghua

2015-12-01

The near-surface absorption within a low-velocity zone generally has an exponential attenuation effect on seismic waves. But how does this absorption affect seismic signatures of karstic caves in deep carbonate reservoirs? Seismic simulation and analysis reveals that, although this near-surface absorption attenuates the wave energy of a continuous reflection, it does not alter the basic kinematic shape of bead-string reflections, a special seismic characteristic associated with carbonate caves in the Tarim Basin, China. Therefore, the bead-strings in seismic profiles can be utilized, with a great certainty, for interpreting the existence of caves within the deep carbonate reservoirs and for evaluating their pore spaces. Nevertheless, the difference between the central frequency and the peak frequency is increased along with the increment in the absorption. While the wave energy of bead-string reflections remains strong, due to the interference of seismic multiples generated by big impedance contrast between the infill materials of a cave and the surrounding carbonate rocks, the central frequency is shifted linearly with respect to the near-surface absorption. These two features can be exploited simultaneously, for a stable attenuation analysis of field seismic data.

A new perspective on plasmonics: Confinement and propagation length of surface plasmons for different materials and geometries [A new perspective on materials for plasmonics

DOE PAGES

Dastmalchi, Babak; Tassin, Philippe; Koschny, Thomas; ...

2015-09-21

Surface-plasmon polaritons are electromagnetic waves propagating on the surface of a metal. Thanks to subwavelength confinement, they can concentrate optical energy on the micrometer or even nanometer scale, enabling new applications in bio-sensing, optical interconnects, and nonlinear optics, where small footprint and strong field concentration are essential. The major obstacle in developing plasmonic applications is dissipative loss, which limits the propagation length of surface plasmons and broadens the bandwidth of surface-plasmon resonances. Here, a new analysis of plasmonic materials and geometries is presented which fully considers the tradeoff between propagation length and degree of confinement. It is based on amore » two-dimensional analysis of two independent figures of merit and the analysis is applied to relevant plasmonic materials, e.g., noble metals, aluminum, silicon carbide, doped semiconductors, graphene, etc. Furthermore, the analysis provides guidance on how to improve the performance of any particular plasmonic application and substantially eases the selection of the plasmonic material.« less

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

NASA Technical Reports Server (NTRS)

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

1989-01-01

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

Tailoring the optical and hydrophobic property of zinc oxide nanorod by coating with amorphous graphene

NASA Astrophysics Data System (ADS)

Pahari, D.; Das, N. S.; Das, B.; Chattopadhyay, K. K.; Banerjee, D.

2016-09-01

Zinc oxide (ZnO) nanorods were synthesized at room temperature on potassium permanganate activated silicon and glass substrate by simple chemical method using zinc acetate as precursor. To modify the surface energy of the as prepared ZnO thin films the samples were coated with amorphous graphene (a-G) synthesized by un-zipping of chemically synthesized amorphous carbon nanotubes (a-CNTs). All the pure and coated samples were characterized by x-ray diffraction, field emission scanning electron microscope, Raman spectroscopy, and Fourier transformed infrared spectroscopy. The roughness analysis of the as prepared samples was done by atomic force microscopic analysis. The detail optical properties of all the samples were studied with the help of a UV-Visible spectrophotometer. The surface energy of the as prepared pure and coated samples was calculated by measuring the contact angle of two different liquids. It is seen that the water repellence of ZnO nanorods got increased after they are being coated with a-Gs. Also even after UV irradiation the contact angle remain same unlike the case for the uncoated sample where the contact angle gets decreased significantly after UV irradiation. Existing Cassie-Wenzel model has been employed along with the Owen's approach to determine the different components of surface energy.

Fragmentation efficiency of explosive volcanic eruptions: A study of experimentally generated pyroclasts

NASA Astrophysics Data System (ADS)

Kueppers, Ulrich; Scheu, Bettina; Spieler, Oliver; Dingwell, Donald B.

2006-05-01

Products of magma fragmentation can pose a severe threat to health, infrastructure, environment, and aviation. Systematic evaluation of the mechanisms and the consequences of volcanic fragmentation is very difficult as the adjacent processes cannot be observed directly and their deposits undergo transport-related sorting. However, enhanced knowledge is required for hazard assessment and risk mitigation. Laboratory experiments on natural samples allow the precise characterization of the generated pyroclasts and open the possibility for substantial advances in the quantification of fragmentation processes. They hold the promise of precise characterization and quantification of fragmentation efficiency and its dependence on changing material properties and the physical conditions at fragmentation. We performed a series of rapid decompression experiments on three sets of natural samples from Unzen volcano, Japan. The analysis comprised grain-size analysis and surface area measurements. The grain-size analysis is performed by dry sieving for particles larger than 250 μm and wet laser refraction for smaller particles. For all three sets of samples, the grain-size of the most abundant fraction decreases and the weight fraction of newly generated ash particles (up to 40 wt.%) increases with experimental pressure/potential energy for fragmentation. This energy can be estimated from the volume of the gas fraction and the applied pressure. The surface area was determined through Argon adsorption. The fragmentation efficiency is described by the degree of fine-particle generation. Results show that the fragmentation efficiency and the generated surface correlate positively with the applied energy.

The Martian climate: Energy balance models with CO2/H2O atmospheres

NASA Technical Reports Server (NTRS)

Hoffert, M. I.

1985-01-01

Coupled equations are developed for mass and heat transport in a seasonal Mars model with condensation and sublimation of CO2 at the polar caps. Topics covered include physical considerations of planetary as mass and energy balance; effects of phase changes at the surface on mass and heat flux; atmospheric transport and governing equations; and numerical analysis.

Surface-slip equations for multicomponent nonequilibrium air flow

NASA Technical Reports Server (NTRS)

Gupta, R. N.; Scott, C. D.; Moss, J. N.

1985-01-01

Equations are presented for the surface-slip (or jump) values of species concentration, pressure, velocity, and temperature in the low-Reynolds number, high-altitude flight regime of a space vehicle. The equations are obtained from closed form solutions of the mass, momentum, and energy flux equations using the Chapman-Enskog velocity distribution function. This function represents a solution of the Boltzmann equation in the Navier-Stokes approximation. The analysis, obtained for nonequilibrium multicomponent air flow, includes the finite-rate surface catalytic recombination and changes in the internal energy during reflection from the surface. Expressions for the various slip quantities were obtained in a form which can be employed in flowfield computations. A consistent set of equations is provided for multicomponent, binary, and single species mixtures. Expression is also provided for the finite-rate, species-concentration boundary condition for a multicomponent mixture in absence of slip.

Atomic layer deposition of ruthenium on plasma-treated vertically aligned carbon nanotubes for high-performance ultracapacitors.

PubMed

Kim, Jun Woo; Kim, Byungwoo; Park, Suk Won; Kim, Woong; Shim, Joon Hyung

2014-10-31

It is challenging to realize a conformal metal coating by atomic layer deposition (ALD) because of the high surface energy of metals. In this study, ALD of ruthenium (Ru) on vertically aligned carbon nanotubes (CNTs) was carried out. To activate the surface of CNTs that lack surface functional groups essential for ALD, oxygen plasma was applied ex situ before ALD. X-ray photoelectron spectroscopy and Raman spectroscopy confirmed surface activation of CNTs by the plasma pretreatment. Transmission electron microscopy analysis with energy-dispersive x-ray spectroscopy composition mapping showed that ALD Ru grew conformally along CNTs walls. ALD Ru/CNTs were electrochemically oxidized to ruthenium oxide (RuOx) that can be a potentially useful candidate for use in the electrodes of ultracapacitors. Electrode performance of RuOx/CNTs was evaluated using cyclic voltammetry and galvanostatic charge-discharge measurements.

Surface-slip equations for multicomponent, nonequilibrium air flow

NASA Technical Reports Server (NTRS)

Gupta, Roop N.; Scott, Carl D.; Moss, James N.; Goglia, Gene

1985-01-01

Equations are presented for the surface slip (or jump) values of species concentration, pressure, velocity, and temperature in the low-Reynolds-number, high-altitude flight regime of a space vehicle. These are obtained from closed-form solutions of the mass, momentum, and energy flux equations using the Chapman-Enskog velocity distribution function. This function represents a solution of the Boltzmann equation in the Navier-Stokes approximation. The analysis, obtained for nonequilibrium multicomponent air flow, includes the finite-rate surface catalytic recombination and changes in the internal energy during reflection from the surface. Expressions for the various slip quantities have been obtained in a form which can readily be employed in flow-field computations. A consistent set of equations is provided for multicomponent, binary, and single species mixtures. Expression is also provided for the finite-rate species-concentration boundary condition for a multicomponent mixture in absence of slip.

Influence of sub-surface damage evolution on low-energy-plasma-driven deuterium permeation through tungsten

NASA Astrophysics Data System (ADS)

Kapser, Stefan; Balden, Martin; Fiorini da Silva, Tiago; Elgeti, Stefan; Manhard, Armin; Schmid, Klaus; Schwarz-Selinger, Thomas; von Toussaint, Udo

2018-05-01

Low-energy-plasma-driven deuterium permeation through tungsten at 300 K and 450 K has been investigated. Microstructural analysis by scanning electron microscopy, assisted by focused ion beam, revealed sub-surface damage evolution only at 300 K. This damage evolution was correlated with a significant evolution of the deuterium amount retained below the plasma-exposed surface. Although both of these phenomena were observed for 300 K exposure temperature only, the deuterium permeation flux at both exposure temperatures was indistinguishable within the experimental uncertainty. The permeation flux was used to estimate the maximum ratio of solute-deuterium to tungsten atoms during deuterium-plasma exposure at both temperatures and thus in the presence and absence of damage evolution. Diffusion-trapping simulations revealed the proximity of damage evolution to the implantation surface as the reason for an only insignificant decrease of the permeation flux.

Surface structure and stability of partially hydroxylated silica surfaces

DOE PAGES

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

2017-04-04

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

Particle Engineering in Pharmaceutical Solids Processing: Surface Energy 
Considerations

PubMed Central

Williams, Daryl R.

2015-01-01

During the past 10 years particle engineering in the pharmaceutical industry has become a topic of increasing importance. Engineers and pharmacists need to understand and control a range of key unit manufacturing operations such as milling, granulation, crystallisation, powder mixing and dry powder inhaled drugs which can be very challenging. It has now become very clear that in many of these particle processing operations, the surface energy of the starting, intermediate or final products is a key factor in understanding the processing operation and or the final product performance. This review will consider the surface energy and surface energy heterogeneity of crystalline solids, methods for the measurement of surface energy, effects of milling on powder surface energy, adhesion and cohesion on powder mixtures, crystal habits and surface energy, surface energy and powder granulation processes, performance of DPI systems and finally crystallisation conditions and surface energy. This review will conclude that the importance of surface energy as a significant factor in understanding the performance of many particulate pharmaceutical products and processes has now been clearly established. It is still nevertheless, work in progress both in terms of development of methods and establishing the limits for when surface energy is the key variable of relevance. PMID:25876912

Surface pretreatment of plastics with an atmospheric pressure plasma jet - Influence of generator power and kinematics

NASA Astrophysics Data System (ADS)

Moritzer, E.; Leister, C.

2014-05-01

The industrial use of atmospheric pressure plasmas in the plastics processing industry has increased significantly in recent years. Users of this treatment process have the possibility to influence the target values (e.g. bond strength or surface energy) with the help of kinematic and electrical parameters. Until now, systematic procedures have been used with which the parameters can be adapted to the process or product requirements but only by very time-consuming methods. For this reason, the relationship between influencing values and target values will be examined based on the example of a pretreatment in the bonding process with the help of statistical experimental design. Because of the large number of parameters involved, the analysis is restricted to the kinematic and electrical parameters. In the experimental tests, the following factors are taken as parameters: gap between nozzle and substrate, treatment velocity (kinematic data), voltage and duty cycle (electrical data). The statistical evaluation shows significant relationships between the parameters and surface energy in the case of polypropylene. An increase in the voltage and duty cycle increases the polar proportion of the surface energy, while a larger gap and higher velocity leads to lower energy levels. The bond strength of the overlapping bond is also significantly influenced by the voltage, velocity and gap. The direction of their effects is identical with those of the surface energy. In addition to the kinematic influences of the motion of an atmospheric pressure plasma jet, it is therefore especially important that the parameters for the plasma production are taken into account when designing the pretreatment processes.

A Reexamination of the Emergy Input to a System from the ...

EPA Pesticide Factsheets

The wind energy absorbed in the global boundary layer (GBL, 900 mb surface) is the basis for calculating the wind emergy input for any system on the Earth’s surface. Estimates of the wind emergy input to a system depend on the amount of wind energy dissipated, which can have a range of magnitudes for a given velocity depending on surface drag and atmospheric stability at the location and time period under study. In this study, we develop a method to consider this complexity in estimating the emergy input to a system from the wind. A new calculation of the transformity of the wind energy dissipated in the GBL (900 mb surface) based on general models of atmospheric circulation in the planetary boundary layer (PBL, 100 mb surface) is presented and expressed on the 12.0E+24 seJ y-1 geobiosphere baseline to complete the information needed to calculate the emergy input from the wind to the GBL of any system. The average transformity of wind energy dissipated in the GBL (below 900 mb) was 1241±650 sej J-1. The analysis showed that the transformity of the wind varies over the course of a year such that summer processes may require a different wind transformity than processes occurring with a winter or annual time boundary. This is a paper in the proceedings of Emergy Synthesis 9, thus it will be available online for those interested in this subject. The paper describes a new and more accurate way to estimate the wind energy input to any system. It also has a new cal

A topological screening heuristic for low-energy, high-index surfaces

NASA Astrophysics Data System (ADS)

Sun, Wenhao; Ceder, Gerbrand

2018-03-01

Robust ab initio investigations of nanoparticle surface properties require a method to identify candidate low-energy surface facets a priori. By assuming that low-energy surfaces are planes with high atomic density, we devise an efficient algorithm to screen for low-energy surface orientations, even if they have high (hkl) miller indices. We successfully predict the observed low-energy, high-index { 10 12 bar } and { 10 1 bar 4 } surfaces of hematite α-Fe2O3, the {311} surfaces of cuprite Cu2O, and the {112} surfaces of anatase TiO2. We further tabulate candidate low-energy surface orientations for nine of the most common binary oxide structures. Screened surfaces are found to be generally applicable across isostructural compounds with varying chemistries, although relative surface energies between facets may vary based on the preferred coordination of the surface atoms.

Analysis of electron beam induced deposition (EBID) of residual hydrocarbons in electron microscopy

NASA Astrophysics Data System (ADS)

Rykaczewski, Konrad; White, William B.; Fedorov, Andrei G.

2007-03-01

In this work we have developed a comprehensive dynamic model of electron beam induced deposition (EBID) of residual hydrocarbon coupling mass transport, electron transport and scattering, and species decomposition to predict the deposition of carbon nanopillars. The simulations predict the local species and electron density distributions, as well as the three-demensional morphology and the growth rate of the deposit. Since the process occurs in a high vacuum environment, surface diffusion is considered as the primary transport mode of surface-adsorbed hydrocarbon precursor. The governing surface transport equation (STE) of the adsorbed species is derived and solved numerically. The transport, scattering, and absorption of primary electron as well as secondary electron generation are treated using the Monte Carlo method. Low energy secondary electrons are the major contributors to hydrocarbon decomposition due to their energy range matching peak dissociation reaction cross section energies for precursor molecules. The deposit and substrate are treated as a continuous entity allowing the simulation of the growth of a realistically sized deposit rather than a large number of cells representing each individual atom as in previously published simulations [Mitsuishi et al., Ultramicroscopy 103, 17 (2005); Silvis-Cividjian, Ph.D. thesis, University of Delft, 2002]. Such formulation allows for simple coupling of the STE with the dynamic growth of the nanopillar. Three different growth regimes occurring in EBID are identified using scaling analysis, and simulations are used to describe the deposit morphology and precursor surface concentration specific for each growth regime.

An approximate classical unimolecular reaction rate theory

NASA Astrophysics Data System (ADS)

Zhao, Meishan; Rice, Stuart A.

1992-05-01

We describe a classical theory of unimolecular reaction rate which is derived from the analysis of Davis and Gray by use of simplifying approximations. These approximations concern the calculation of the locations of, and the fluxes of phase points across, the bottlenecks to fragmentation and to intramolecular energy transfer. The bottleneck to fragment separation is represented as a vibration-rotation state dependent separatrix, which approximation is similar to but extends and improves the approximations for the separatrix introduced by Gray, Rice, and Davis and by Zhao and Rice. The novel feature in our analysis is the representation of the bottlenecks to intramolecular energy transfer as dividing surfaces in phase space; the locations of these dividing surfaces are determined by the same conditions as locate the remnants of robust tori with frequency ratios related to the golden mean (in a two degree of freedom system these are the cantori). The flux of phase points across each dividing surface is calculated with an analytic representation instead of a stroboscopic mapping. The rate of unimolecular reaction is identified with the net rate at which phase points escape from the region of quasiperiodic bounded motion to the region of free fragment motion by consecutively crossing the dividing surfaces for intramolecular energy exchange and the separatrix. This new theory generates predictions of the rates of predissociation of the van der Waals molecules HeI2, NeI2 and ArI2 which are in very good agreement with available experimental data.

Numerical and experimental design of coaxial shallow geothermal energy systems

NASA Astrophysics Data System (ADS)

Raghavan, Niranjan

Geothermal Energy has emerged as one of the front runners in the energy race because of its performance efficiency, abundance and production competitiveness. Today, geothermal energy is used in many regions of the world as a sustainable solution for decreasing dependence on fossil fuels and reducing health hazards. However, projects related to geothermal energy have not received their deserved recognition due to lack of computational tools associated with them and economic misconceptions related to their installation and functioning. This research focuses on numerical and experimental system design analysis of vertical shallow geothermal energy systems. The driving force is the temperature difference between a finite depth beneath the earth and its surface stimulates continuous exchange of thermal energy from sub-surface to the surface (a geothermal gradient is set up). This heat gradient is captured by the circulating refrigerant and thus, tapping the geothermal energy from shallow depths. Traditionally, U-bend systems, which consist of two one-inch pipes with a U-bend connector at the bottom, have been widely used in geothermal applications. Alternative systems include coaxial pipes (pipe-in-pipe) that are the main focus of this research. It has been studied that coaxial pipes have significantly higher thermal performance characteristics than U-bend pipes, with comparative production and installation costs. This makes them a viable design upgrade to the traditional piping systems. Analytical and numerical heat transfer analysis of the coaxial system is carried out with the help of ABAQUS software. It is tested by varying independent parameters such as materials, soil conditions and effect of thermal contact conductance on heat transfer characteristics. With the above information, this research aims at formulating a preliminary theoretical design setup for an experimental study to quantify and compare the heat transfer characteristics of U-bend and coaxial geothermal piping systems. Based on the simulations and experiments, the effect of parameters on the overall operating costs is studied. Finally, with the results obtained, the economics and return on investment behind coaxial geothermal energy systems are discussed. Government policies on renewable energy are explained, highlighting the energy incentives associated with geothermal energy in the United States. The findings of this research provides a platform for further shallow geothermal energy system studies with an immense potential to revolutionize the energy industry in the future.

Wind energy potential analysis in Al-Fattaih-Darnah

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

Tjahjana, Dominicus Danardono Dwi Prija, E-mail: danar1405@gmail.com; Salem, Abdelkarim Ali, E-mail: keemsalem@gmail.com; Himawanto, Dwi Aries, E-mail: dwiarieshimawanto@gmail.com

2016-03-29

In this paper the wind energy potential in Al-Fattaih-Darnah, Libya, had been studied. Wind energy is very attractive because it can provide a clean and renewable energy. Due mostly to the uncertainty caused by the chaotic characteristics of wind near the earth’s surface, wind energy characteristic need to be investigated carefully in order to get consistent power generation. This investigation was based on one year wind data measured in 2003. As a result of the analysis, wind speed profile and wind energy potential have been developed. The wind energy potential of the location is looked very promising to generate electricity.more » The annual wind speed of the site is 8.21 m/s and the wind speed carrying maximum energy is 7.97 m/s. The annual power density of the site is classified into class 3. The Polaris P50-500 wind turbine can produce 768.39 M Wh/year and has capacity factor of 17.54%.« less

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

Modification of polyvinyl alcohol surface properties by ion implantation

NASA Astrophysics Data System (ADS)

Pukhova, I. V.; Kurzina, I. A.; Savkin, K. P.; Laput, O. A.; Oks, E. M.

2017-05-01

We describe our investigations of the surface physicochemical properties of polyvinyl alcohol modified by silver, argon and carbon ion implantation to doses of 1 × 1014, 1 × 1015 and 1 × 1016 ion/cm2 and energies of 20 keV (for C and Ar) and 40 keV (for Ag). Infrared spectroscopy (IRS) indicates that destructive processes accompanied by chemical bond (sbnd Cdbnd O) generation are induced by implantation, and X-ray photoelectron spectroscopy (XPS) analysis indicates that the implanted silver is in a metallic Ag3d state without stable chemical bond formation with polymer chains. Ion implantation is found to affect the surface energy: the polar component increases while the dispersion part decreases with increasing implantation dose. Surface roughness is greater after ion implantation and the hydrophobicity increases with increasing dose, for all ion species. We find that ion implantation of Ag, Ar and C leads to a reduction in the polymer microhardness by a factor of five, while the surface electrical resistivity declines modestly.

Wear detection by means of wavelet-based acoustic emission analysis

NASA Astrophysics Data System (ADS)

Baccar, D.; Söffker, D.

2015-08-01

Wear detection and monitoring during operation are complex and difficult tasks especially for materials under sliding conditions. Due to the permanent contact and repetitive motion, the material surface remains during tests non-accessible for optical inspection so that attrition of the contact partners cannot be easily detected. This paper introduces the relevant scientific components of reliable and efficient condition monitoring system for online detection and automated classification of wear phenomena by means of acoustic emission (AE) and advanced signal processing approaches. The related experiments were performed using a tribological system consisting of two martensitic plates, sliding against each other. High sensitive piezoelectric transducer was used to provide the continuous measurement of AE signals. The recorded AE signals were analyzed mainly by time-frequency analysis. A feature extraction module using a novel combination of Short-Time Fourier Transform (STFT) and Continuous Wavelet Transform (CWT) were used for the first time. A detailed correlation analysis between complex signal characteristics and the surface damage resulting from contact fatigue was investigated. Three wear process stages were detected and could be distinguished. To obtain quantitative and detailed information about different wear phases, the AE energy was calculated using STFT and decomposed into a suitable number of frequency levels. The individual energy distribution and the cumulative AE energy of each frequency components were analyzed using CWT. Results show that the behavior of individual frequency component changes when the wear state changes. Here, specific frequency ranges are attributed to the different wear states. The study reveals that the application of the STFT-/CWT-based AE analysis is an appropriate approach to distinguish and to interpret the different damage states occurred during sliding contact. Based on this results a new generation of condition monitoring systems can be build, able to evaluate automatically the surface condition of machine components with sliding surfaces.

Development of CDMS-II Surface Event Rejection Techniques and Their Extensions to Lower Energy Thresholds

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

Hofer, Thomas James

2014-12-01

The CDMS-II phase of the Cryogenic Dark Matter Search, a dark matter direct-detection experiment, was operated at the Soudan Underground Laboratory from 2003 to 2008. The full payload consisted of 30 ZIP detectors, totaling approximately 1.1 kg of Si and 4.8 kg of Ge, operated at temperatures of 50 mK. The ZIP detectors read out both ionization and phonon pulses from scatters within the crystals; channel segmentation and analysis of pulse timing parameters allowed e ective ducialization of the crystal volumes and background rejection su cient to set world-leading limits at the times of their publications. A full re-analysis ofmore » the CDMS-II data was motivated by an improvement in the event reconstruction algorithms which improved the resolution of ionization energy and timing information. The Ge data were re-analyzed using three distinct background-rejection techniques; the Si data from runs 125 - 128 were analyzed for the rst time using the most successful of the techniques from the Ge re-analysis. The results of these analyses prompted a novel \\mid-threshold" analysis, wherein energy thresholds were lowered but background rejection using phonon timing information was still maintained. This technique proved to have signi cant discrimination power, maintaining adequate signal acceptance and minimizing background leakage. The primary background for CDMS-II analyses comes from surface events, whose poor ionization collection make them di cult to distinguish from true nuclear recoil events. The novel detector technology of SuperCDMS, the successor to CDMS-II, uses interleaved electrodes to achieve full ionization collection for events occurring at the top and bottom detector surfaces. This, along with dual-sided ionization and phonon instrumentation, allows for excellent ducialization and relegates the surface-event rejection techniques of CDMS-II to a secondary level of background discrimination. Current and future SuperCDMS results hold great promise for mid- to low-mass WIMP-search results.« less

Study of Surface Wave Propagation in Fluid-Saturated Porous Solids.

NASA Astrophysics Data System (ADS)

Azcuaga, Valery Francisco Godinez

1995-01-01

This study addresses the surface wave propagation phenomena on fluid-saturated porous solids. The analytical method for calculation of surface wave velocities (Feng and Johnson, JASA, 74, 906, 1983) is extended to the case of a porous solid saturated with a wetting fluid in contact with a non-wetting fluid, in order to study a material combination suitable for experimental investigation. The analytical method is further extended to the case of a non-wetting fluid/wetting fluid-saturated porous solid interface with an arbitrary finite surface stiffness. These extensions of the analytical method allows to theoretically study surface wave propagation phenomena during the saturation process. A modification to the 2-D space-time reflection Green's function (Feng and Johnson, JASA, 74, 915, 1983) is introduced in order to simulate the behavior of surface wave signals detected during the experimental investigation of surface wave propagation on fluid-saturated porous solids (Nagy, Appl. Phys. Lett., 60, 2735, 1992). This modification, together with the introduction of an excess attenuation for the Rayleigh surface mode, makes it possible to explain the apparent velocity changes observed on the surface wave signals during saturation. Experimental results concerning the propagation of surface waves on an alcohol-saturated porous glass are presented. These experiments were performed at frequencies of 500 and 800 kHz and show the simultaneous propagation of the two surface modes predicted by the extended analytical method. Finally an analysis of the displacements associated with the different surface modes is presented. This analysis reveals that it is possible to favor the generation of the Rayleigh surface mode or of the slow surface mode, simply by changing the type of transducer used in the generation of surface waves. Calculations show that a shear transducer couples more energy into the Rayleigh mode, whereas a longitudinal transducer couples more energy into the slow surface mode. Experimental results obtained with the modified experimental system show a qualitative agreement with the theoretical predictions.

Comparative analysis of different underlying surfaces using a high-resolution assimilation dataset in semi-arid areas in China

NASA Astrophysics Data System (ADS)

Ruan, Jinshuai; Wen, Xiaohang; Fan, Guangzhou; Li, Deqin; Hua, Wei; Wang, Bingyun; Zhang, Yi; Zhang, Mingjun; Wang, Chao; Wang, Lei

2017-11-01

To study the land surface and atmospheric meteorological characteristics of non-uniform underlying surfaces in the semi-arid area of Northeast China, we use a "High-Resolution Assimilation Dataset of the water-energy cycle in China (HRADC)". The grid points of three different underlying surfaces were selected, and their meteorological elements were averaged for each type (i.e., mixed forest, grassland, and cropland). For 2009, we compared and analyzed the different components of leaf area index (LAI), soil temperature and moisture, surface albedo, precipitation, and surface energy for various underlying surfaces in Northeast China. The results indicated that the LAI of mixed forest and cropland during the summer is greater than 5 m2 m-2 and below 2.5 m2 m-2 for grassland; in the winter and spring seasons, the Green Vegetation Fraction (GVF) is below 30%. The soil temperature and moisture both vary greatly. Throughout the year, the mixed forest is dominated by latent heat evaporation; in grasslands and croplands, the sensible heat flux and the latent heat flux are approximately equal, and the GVF contributed more to latent heat flux than sensible heat flux in the summer. This study compares meteorological characteristics between three different underlying surfaces of the semi-arid area of Northeast China and makes up for the insufficiency of purely using observations for the study. This research is important for understanding the water-energy cycle and transport in the semi-arid area.

Experimental and theoretical study to explain the morphology of CaMoO4 crystals

NASA Astrophysics Data System (ADS)

Oliveira, F. K. F.; Oliveira, M. C.; Gracia, L.; Tranquilin, R. L.; Paskocimas, C. A.; Motta, F. V.; Longo, E.; Andrés, J.; Bomio, M. R. D.

2018-03-01

CaMoO4 crystals were prepared by a controlled co-precipitation method and processed in a domestic microwave-assisted hydrothermal system with two different surfactants (ethyl 4-dimethylaminobenzoate and 1,2,4,5-benzenetetracarboxylic dianhydride). The corresponding structures were characterized by X-ray diffraction and Rietveld refinement techniques, Fourier transform infrared spectroscopy, ultraviolet-visible absorption spectroscopy, and photoluminescence measurements. Field emission scanning electron microscopy was used to investigate the morphology of the as-synthesized aggregates. The structure, the surface stability of the (001), (112), (100), (110), (101), and (111) surfaces of CaMoO4, and their morphological transformations were investigated through systematic first-principles calculations within the density functional theory method at the B3LYP level. Analysis of the surface structures showed that the electronic properties were associated with the presence of undercoordinated [CaOx] (x = 5 and 6) and [MoOy] (y = 4 and 3) clusters. The relative surfaces energies were tuned to predict a complete map of the morphologies available through a Wulff construction approach. The results reveal that the experimental and theoretical morphologies obtained coincide when the surface energies of the (001) and (101) surfaces increase, while the surface energy of the (100) facet decreases simultaneously. The results provide a comprehensive catalog of the morphologies most likely to be present under realistic conditions, and will serve as a starting point for future studies on the surface chemistry of CaMoO4 crystals.

Uniform and Janus-like nanoparticles in contact with vesicles: energy landscapes and curvature-induced forces.

PubMed

Agudo-Canalejo, Jaime; Lipowsky, Reinhard

2017-03-15

Biological membranes and lipid vesicles often display complex shapes with non-uniform membrane curvature. When adhesive nanoparticles with chemically uniform surfaces come into contact with such membranes, they exhibit four different engulfment regimes as recently shown by a systematic stability analysis. Depending on the local curvature of the membrane, the particles either remain free, become partially or completely engulfed by the membrane, or display bistability between free and completely engulfed states. Here, we go beyond stability analysis and develop an analytical theory to leading order in the ratio of particle-to-vesicle size. This theory allows us to determine the local and global energy landscapes of uniform nanoparticles that are attracted towards membranes and vesicles. While the local energy landscape depends only on the local curvature of the vesicle membrane and not on the overall membrane shape, the global energy landscape describes the variation of the equilibrium state of the particle as it probes different points along the membrane surface. In particular, we find that the binding energy of a partially engulfed particle depends on the 'unperturbed' local curvature of the membrane in the absence of the particle. This curvature dependence leads to local forces that pull the partially engulfed particles towards membrane segments with lower and higher mean curvature if the particles originate from the exterior and interior solution, respectively, corresponding to endo- and exocytosis. Thus, for partial engulfment, endocytic particles undergo biased diffusion towards the membrane segments with the lowest membrane curvature, whereas exocytic particles move towards segments with the highest curvature. The curvature-induced forces are also effective for Janus particles with one adhesive and one non-adhesive surface domain. In fact, Janus particles with a strongly adhesive surface domain are always partially engulfed which implies that they provide convenient probes for experimental studies of the curvature-induced forces that arise for complex-shaped membranes.

Step-induced deconstruction and step-height evolution of the Au(110) surface

NASA Astrophysics Data System (ADS)

Romahn, U.; von Blanckenhagen, P.; Kroll, C.; Göpel, W.

1993-05-01

We use temperature-dependent high-resolution low-energy electron diffraction and spot-profile analysis low-energy electron diffraction to study the Au(110) surface at room temperature up to 786 K. The experimental data were analyzed within the framework of the kinematic theory. Oscillations were determined of the positions of half order and fundamental Bragg peaks as well as of the full width at half maximum of the specular peak as a function of perpendicular momentum transfer. Evidence of mono- atomic steps occurring in the [001] direction was found below and around the (2×1)-->(1×1) transition at Tc. Above Tc, the surface gets smoother in the [001] direction; at the roughening temperature, TR, the evolution of multiple-height steps starts in both symmetry directions.

Structure determination of the ordered (2 × 1) phase of NiSi surface alloy on Ni(111) using low-energy electron diffraction

NASA Astrophysics Data System (ADS)

Sazzadur Rahman, Md.; Amirul Islam, Md.; Saha, Bidyut Baran; Nakagawa, Takeshi; Mizuno, Seigi

2015-12-01

The (2 × 1) structure of the two-dimensional nickel silicide surface alloy on Ni(111) was investigated using quantitative low-energy electron diffraction analysis. The unit cell of the determined silicide structure contains one Si and one Ni atom, corresponding to a chemical formula of NiSi. The Si atoms adopt substitutional face-centered cubic hollow sites on the Ni(111) substrate. The Ni-Si bond lengths were determined to be 2.37 and 2.34 Å. Both the alloy surface and the underlying first layers of Ni atoms exhibit slight corrugation. The Ni-Si interlayer distance is smaller than the Ni-Ni interlayer distance, which indicates that Si atoms and underlying Ni atoms strongly interact.

Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

NASA Astrophysics Data System (ADS)

Murthy, P. Krishna; Smitha, M.; Sheena Mary, Y.; Armaković, Stevan; Armaković, Sanja J.; Rao, R. Sreenivasa; Suchetan, P. A.; Giri, L.; Pavithran, Rani; Van Alsenoy, C.

2017-12-01

Crystal and molecular structure of newly synthesized compound 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole (BMMBI) has been authenticated by single crystal X-ray diffraction, FT-IR, FT-Raman, 1H NMR, 13C NMR and UV-Visible spectroscopic techniques; compile both experimental and theoretical results which are performed by DFT/B3LYP/6-311++G(d,p) method at ground state in gas phase. Visualize nature and type of intermolecular interactions and crucial role of these interactions in supra-molecular architecture has been investigated by use of a set of graphical tools 3D-Hirshfeld surfaces and 2D-fingerprint plots analysis. The title compound stabilized by strong intermolecular hydrogen bonds N⋯Hsbnd O and O⋯Hsbnd O, which are envisaged by dark red spots on dnorm mapped surfaces and weak Br⋯Br contacts envisaged by red spot on dnorm mapped surface. The detailed fundamental vibrational assignments of wavenumbers were aid by with help of Potential Energy distribution (PED) analysis by using GAR2PED program and shows good agreement with experimental values. Besides frontier orbitals analysis, global reactivity descriptors, natural bond orbitals and Mullikan charges analysis were performed by same basic set at ground state in gas phase. Potential reactive sites of the title compound have been identified by ALIE, Fukui functions and MEP, which are mapped to the electron density surfaces. Stability of BMMBI have been investigated from autoxidation process and pronounced interaction with water (hydrolysis) by using bond dissociation energies (BDE) and radial distribution functions (RDF), respectively after MD simulations. In order to identify molecule's most important reactive spots we have used a combination of DFT calculations and MD simulations. Reactivity study encompassed calculations of a set of quantities such as: HOMO-LUMO gap, MEP and ALIE surfaces, Fukui functions, bond dissociation energies and radial distribution functions. To confirm the potential of title molecule in the area of pharmaceutics, we have also calculated a series of drug likeness parameters. Possibly important biological activity of BMMBI molecule was also confirmed by molecular docking study.

Saddle point localization of molecular wavefunctions.

PubMed

Mellau, Georg Ch; Kyuberis, Alexandra A; Polyansky, Oleg L; Zobov, Nikolai; Field, Robert W

2016-09-15

The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the eigenstates of the model quartic potential and in the energy levels of the [H, C, N] potential energy surface. We model the spacing of the eigenenergies with the energy dependent classical oscillation frequency decreasing to zero at the saddle point. The eigenstates with the smallest spacing are localized at the saddle point. The analysis of the HCN ↔ HNC isomerization states shows that the eigenstates with small energy spacing relative to the effective (v1, v3, ℓ) bending potentials are highly localized in the bending coordinate at the transition state. These spectroscopically detectable states represent a chemical marker of the transition state in the eigenenergy spectrum. The method developed here provides a basis for modeling characteristic patterns in the eigenenergy spectrum of bound states.

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.

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).

Adsorption isotherms of some alkyl aromatic hydrocarbons and surface energies on partially dealuminated Y faujasite zeolite by inverse gas chromatography.

PubMed

Kondor, Anett; Dallos, András

2014-10-03

Adsorption isotherm data of some alkyl aromatic hydrocarbons (benzene, toluene, ethylbenzene, o-xylene, m-xylene and p-xylene) measured in the temperature range of 423-523K on a partially dealuminated faujasite type DAY F20 zeolite by inverse gas chromatography are presented in this work. The temperature dependent form of Tóth's equation has been fitted to the multiple temperature adsorption isotherms of benzene, toluene, ethylbenzene, o-xylene, m-xylene and p-xylene with standard deviations of 4.6, 5.0, 5.9, 4.3, 5.1 and 6.3mmolkg(-1) and coefficients of determinations (r(2)) of 0.977, 0.971, 0.974, 0.975, 0.991 and 0.991, respectively. The gas-solid equilibria and modeling were interpreted on the basis of the interfacial properties of the zeolite, by dispersive, specific and total surface energy heterogeneity profiles and distributions of the adsorbent measured by surface energy analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles

NASA Astrophysics Data System (ADS)

Ko, Won-Seok; Grabowski, Blazej; Neugebauer, Jörg

2018-03-01

Martensitic transformations in nanoscaled shape-memory alloys exhibit characteristic features absent for the bulk counterparts. Detailed understanding is required for applications in micro- and nanoelectromechanical systems, and experimental limitations render atomistic simulation an important complementary approach. Using a recently developed, accurate potential we investigate the phase transformation in freestanding Ni-Ti shape-memory nanoparticles with molecular-dynamics simulations. The results confirm that the decrease in the transformation temperature with decreasing particle size is correlated with an overstabilization of the austenitic surface energy over the martensitic surface energy. However, a detailed atomistic analysis of the nucleation and growth behavior reveals an unexpected difference in the mechanisms determining the austenite finish and martensite start temperature. While the austenite finish temperature is directly affected by a contribution of the surface energy difference, the martensite start temperature is mostly affected by the transformation strain, contrary to general expectations. This insight not only explains the reduced transformation temperature but also the reduced thermal hysteresis in freestanding nanoparticles.

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

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

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

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

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

1985-11-01

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

Analysis of atmospheric flow over a surface protrusion using the turbulence kinetic energy equation with reference to aeronautical operating systems

NASA Technical Reports Server (NTRS)

Frost, W.; Harper, W. L.

1975-01-01

Flow over surface obstructions can produce significantly large wind shears such that adverse flying conditions can occur for aeronautical systems (helicopters, STOL vehicles, etc.). Atmospheric flow fields resulting from a semi-elliptical surface obstruction in an otherwise horizontally homogeneous statistically stationary flow are modelled with the boundary-layer/Boussinesq-approximation of the governing equation of fluid mechanics. The turbulence kinetic energy equation is used to determine the dissipative effects of turbulent shear on the mean flow. Iso-lines of turbulence kinetic energy and turbulence intensity are plotted in the plane of the flow and highlight regions of high turbulence intensity in the stagnation zone and sharp gradients in intensity along the transition from adverse to favourable pressure gradient. Discussion of the effects of the disturbed wind field in CTOL and STOL aircraft flight path and obstruction clearance standards is given. The results indicate that closer inspection of these presently recommended standards as influenced by wind over irregular terrains is required.

Serrating Nozzle Surfaces for Complete Transfer of Droplets

NASA Technical Reports Server (NTRS)

Kim, Chang-Jin " CJ" ; Yi, Uichong

2010-01-01

A method of ensuring the complete transfer of liquid droplets from nozzles in microfluidic devices to nearby surfaces involves relatively simple geometric modification of the nozzle surfaces. The method is especially applicable to nozzles in print heads and similar devices required to dispense liquid droplets having precise volumes. Examples of such devices include heads for soft printing of ink on paper and heads for depositing droplets of deoxyribonucleic acid (DNA) or protein solutions on glass plates to form microarrays of spots for analysis. The main purpose served by the present method is to ensure that droplets transferred from a nozzle have consistent volume, as needed to ensure accuracy in microarray analysis or consistent appearance of printed text and images. In soft printing, droplets having consistent volume are generated inside a print head, but in the absence of the present method, the consistency is lost in printing because after each printing action (in which a drop is ejected from a nozzle), a small residual volume of liquid remains attached to the nozzle. By providing for complete transfer of droplets (and thus eliminating residual liquid attached to the nozzle) the method ensures consistency of volume of transferred droplets. An additional benefit of elimination of residue is prevention of cross-contamination among different liquids printed through the same nozzle a major consideration in DNA microarray analysis. The method also accelerates the printing process by minimizing the need to clean a printing head to prevent cross-contamination. Soft printing involves a hydrophobic nozzle surface and a hydrophilic print surface. When the two surfaces are brought into proximity such that a droplet in the nozzle makes contact with the print surface, a substantial portion of the droplet becomes transferred to the print surface. Then as the nozzle and the print surface are pulled apart, the droplet is pulled apart and most of the droplet remains on the print surface. The basic principle of the present method is to reduce the liquid-solid surface energy of the nozzle to a level sufficiently below the intrinsic solid-liquid surface energy of the nozzle material so that the droplet is not pulled apart and, instead, the entire droplet volume becomes transferred to the print surface. In this method, the liquid-solid surface energy is reduced by introducing artificial surface roughness in the form of micromachined serrations on the inner nozzle surface (see figure). The method was tested in experiments on soft printing of DNA solutions and of deionized water through 0.5-mm-diameter nozzles, of which some were not serrated, some were partially serrated, and some were fully serrated. In the nozzles without serrations, transfer was incomplete; that is, residual liquids remained in the nozzles after printing. However, in every nozzle in which at least half the inner surface was serrated, complete transfer of droplets to the print surface was achieved.

Ion-induced particle desorption in time-of-flight medium energy ion scattering

NASA Astrophysics Data System (ADS)

Lohmann, S.; Primetzhofer, D.

2018-05-01

Secondary ions emitted from solids upon ion impact are studied in a time-of-flight medium energy ion scattering (ToF-MEIS) set-up. In order to investigate characteristics of the emission processes and to evaluate the potential for surface and thin film analysis, experiments employing TiN and Al samples were conducted. The ejected ions exhibit a low initial kinetic energy of a few eV, thus, requiring a sufficiently high acceleration voltage for detection. Molecular and atomic ions of different charge states originating both from surface contaminations and the sample material are found, and relative yields of several species were determined. Experimental evidence that points towards a predominantly electronic sputtering process is presented. For emitted Ti target atoms an additional nuclear sputtering component is suggested.

First-principles analysis of C2H2 molecule diffusion and its dissociation process on the ferromagnetic bcc-Fe110 surface.

PubMed

Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko

2010-09-29

Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C(2)H(2) molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C(2)H(2) molecules. The most stable site for C(2)H(2) on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C(2)H(2) molecule, the barrier height energies for the C atom, C(2)-dimer and CH as well as the C(2)H(2) molecule are estimated using the nudged elastic band method. The barrier height energy for C(2)H(2) is 0.71 eV and this indicates that the C(2)H(2) diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C(2)H(2) on Fe. The first step is the dissociation of C(2)H(2) into C(2)H and H, and the second step is that of C(2)H into C(2) and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C(2)H(2) into C(2)H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C(2)H(2). The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C(2)H(2) which characterizes the beginning of the formation of the graphene.

Highly selective creation of hydrophilic micro-craters on super hydrophobic surface using electrohydrodynamic jet printing

NASA Astrophysics Data System (ADS)

Lee, Jaehyun; Hwang, Sangyeon; Prasetyo, Fariza Dian; Nguyen, Vu Dat; Hong, Jungwoo; Shin, Jennifer H.; Byun, Doyoung

2014-11-01

Selective surface modification is considered as an alternative to conventional printing techniques in high resolution patterning. Here, we present fabrication of hydrophilic patterns on the super hydrophobic surface, which makes structure on the hydrophilic region. The super hydrophobic surface is able to be chemically changed to hydrophilic with alcohols. As a consecutive process, electrohydrodynamic (EHD) jet printing was utilized to fabricate local hydrophilic craters with 30-200 μm sizes. 3 kinds of target liquids were deposited well on hydrophilic region; PEDOT (poly 3,4 ethylenediocythiophene), polystyrene nano-particles, and salmonella bacteria medium. Additionally, qualitative analysis were presented for modification mechanism and surface properties on super hydrophobic/hydrophilic by analysis of surface energy with contact angle, SEM (scanning electron microscopy) image, and SIMS (secondary ion mass spectroscopy) analysis. This new simple modification method provides possibility to be utilizing in bio-patterning engineering such as cell culturing microchip and lab on a chip. This research was supported by the Basi Science Research Program through the National Research Foundation of Korea (NRF) (Grand Number: 2014-023284).

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

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

Preliminary study of microtektites first discovered in the central Pacific by China

NASA Technical Reports Server (NTRS)

Hanchang, P.; Shong, Y.; Xi, M.; Shijie, S.

1984-01-01

Electron probe analysis was used to determine the chemical composition of microtektites discovered in the Central Pacific. An X-ray energy spectrum analysis was made, and the surface microstructure was investigated. The found microtektites appear to be younger than the microtektites reported in the Asia Australia Strewn Field.

Bulk Heterojunction Solar Cell with Nitrogen-Doped Carbon Nanotubes in the Active Layer: Effect of Nanocomposite Synthesis Technique on Photovoltaic Properties

PubMed Central

Keru, Godfrey; Ndungu, Patrick G.; Mola, Genene T.; Nyamori, Vincent O.

2015-01-01

Nanocomposites of poly(3-hexylthiophene) (P3HT) and nitrogen-doped carbon nanotubes (N-CNTs) have been synthesized by two methods; specifically, direct solution mixing and in situ polymerization. The nanocomposites were characterized by means of transmission electron microscopy (TEM), scanning electron microscopy (SEM), X-ray dispersive spectroscopy, UV-Vis spectrophotometry, photoluminescence spectrophotometry (PL), Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, thermogravimetric analysis, and dispersive surface energy analysis. The nanocomposites were used in the active layer of a bulk heterojunction organic solar cell with the composition ITO/PEDOT:PSS/P3HT:N-CNTS:PCBM/LiF/Al. TEM and SEM analysis showed that the polymer successfully wrapped the N-CNTs. FTIR results indicated good π-π interaction within the nanocomposite synthesized by in situ polymerization as opposed to samples made by direct solution mixing. Dispersive surface energies of the N-CNTs and nanocomposites supported the fact that polymer covered the N-CNTs well. J-V analysis show that good devices were formed from the two nanocomposites, however, the in situ polymerization nanocomposite showed better photovoltaic characteristics.

Preface

NASA Astrophysics Data System (ADS)

Kövér, László

2014-10-01

This Special Issue of the journal Applied Surface Science contains full papers from a selection of contributions presented in the Applied Surface Science sessions of the 19th International Vacuum Congress (IVC-19) held in the Palais des Congrès, Paris, between September 9 and 13, 2013. The triennial IVC conferences represent major meetings in the field of the vacuum related sciences and are the largest scientific events of the International Union for Vacuum Science, Technique and Applications (IUVSTA). The IVC-19 and partner conferences had altogether 2555 participants. Supported by the Applied Surface Science Division of IUVSTA, the Applied Surface Science part was one of the most attended among the sub-conferences of the IVC-19. This Special Issue - without trying to achieve completeness - intends to provide a cross section of the topics of the Applied Surface Science and joint sessions of the IVC-19, covering important fields such as Surface Analysis, Surface Modifications, Surface Chemistry and Catalysis, Quantitative Surface and Interface Analysis, Coatings, Tribology, Adhesion, Characterization of Nanomaterials, Energy and Sustainable Development, Self Assembly, Nano-instrumentation, SPM and Novel Probe Techniques, New Approaches and Novel Applications of Surface/Interface Analytical Methods.

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.

A study of the effect of solid particle impact and particle shape on the erosion morphology of ductile metals

NASA Technical Reports Server (NTRS)

Rao, P. V.; Young, S. G.; Buckley, D. H.

1984-01-01

Impulsive versus steady jet impingement of spherical glass bead particles on metal surfaces was studied using a gas gun facility and a commercial sand blasting apparatus. Crushed glass particles were also used in the sand blasting apparatus as well as glass beads. Comparisons of the different types of erosion patterns were made. Scanning electron microscopy, surface profilometry and energy dispersive X-ray spectroscopy analysis were used to characterize erosion patterns. The nature of the wear can be divided into cutting and deformation, each with its own characteristic features. Surface chemistry analysis indicates the possiblity of complex chemical and/or mechanical interactions between erodants and target materials.

A study of the nature of solid particle impact and shape on the erosion morphology of ductile metals

NASA Technical Reports Server (NTRS)

Rao, P. V.; Young, S. G.; Buckley, D. H.

1982-01-01

Impulsive versus steady jet impingement of spherical glass bead particles on metal surfaces was studied using a gas gun facility and a commercial sand blasting apparatus. Crushed glass particles were also used in the sand blasting apparatus as well as glass beads. Comparisons of the different types of erosion patterns were made. Scanning electron microscopy, surface profilometry and energy dispersive X-ray spectroscopy analysis were used to characterize erosion patterns. The nature of the wear can be divided into cutting and deformation, each with its own characteristic features. Surface chemistry analysis indicates the possibility of complex chemical and/or mechanical interactions between erodants and target materials.

TED analysis of the Si(113) surface structure

NASA Astrophysics Data System (ADS)

Suzuki, T.; Minoda, H.; Tanishiro, Y.; Yagi, K.

1999-09-01

We carried out a TED (transmission electron diffraction) analysis of the Si(113) surface structure. The TED patterns taken at room temperature showed reflections due to the 3×2 reconstructed structure. The TED pattern indicated that a glide plane parallel to the <332> direction suggested in some models is excluded. We calculated the R-factors (reliability factors) for six surface structure models proposed previously. All structure models with energy-optimized atomic positions have large R-factors. After revision of the atomic positions, the R-factors of all the structure models decreased below 0.3, and the revised version of Dabrowski's 3×2 model has the smallest R-factor of 0.17.

Molecular dynamics analysis of a equilibrium nanoscale droplet on a solid surface with periodic roughness

NASA Astrophysics Data System (ADS)

Furuta, Yuma; Surblys, Donatas; Yamaguchi, Yastaka

2016-11-01

Molecular dynamics simulations of the equilibrium wetting behavior of hemi-cylindrical argon droplets on solid surfaces with a periodic roughness were carried out. The rough solid surface is located at the bottom of the calculation cell with periodic boundary conditions in surface lateral directions and mirror boundary condition at the top boundary. Similar to on a smooth surface, the change of the cosine of the droplet contact angle was linearly correlated to the potential well depth of the inter-atomic interaction between liquid and solid on a surface with a short roughness period while the correlation was deviated on one with a long roughness period. To further investigate this feature, solid-liquid, solid-vapor interfacial free energies per unit projected area of solid surface were evaluated by using the thermodynamic integration method in independent quasi-one-dimensional simulation systems with a liquid-solid interface or vapor-solid interface on various rough solid surfaces at a constant pressure. The cosine of the apparent contact angles estimated from the density profile of the droplet systems corresponded well with ones calculated from Young's equation using the interfacial energies evaluated in the quasi-one dimensional systems.

A simple hydrodynamic model of tornado-like vortices

NASA Astrophysics Data System (ADS)

Kurgansky, M. V.

2015-05-01

Based on similarity arguments, a simple fluid dynamic model of tornado-like vortices is offered that, with account for "vortex breakdown" at a certain height above the ground, relates the maximal azimuthal velocity in the vortex, reachable near the ground surface, to the convective available potential energy (CAPE) stored in the environmental atmosphere under pre-tornado conditions. The relative proportion of the helicity (kinetic energy) destruction (dissipation) in the "vortex breakdown" zone and, accordingly, within the surface boundary layer beneath the vortex is evaluated. These considerations form the basis of the dynamic-statistical analysis of the relationship between the tornado intensity and the CAPE budget in the surrounding atmosphere.

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

Surface tension, surface energy, and chemical potential due to their difference.

PubMed

Hui, C-Y; Jagota, A

2013-09-10

It is well-known that surface tension and surface energy are distinct quantities for solids. Each can be regarded as a thermodynamic property related first by Shuttleworth. Mullins and others have suggested that the difference between surface tension and surface energy cannot be sustained and that the two will approach each other over time. In this work we show that in a single-component system where changes in elastic energy can be neglected, the chemical potential difference between the surface and bulk is proportional to the difference between surface tension and surface energy. By further assuming that mass transfer is driven by this chemical potential difference, we establish a model for the kinetics by which mass transfer removes the difference between surface tension and surface energy.

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.

Structure and chemical reactivity of the polar three-fold surfaces of GaPd: A density-functional study

NASA Astrophysics Data System (ADS)

Krajčí, M.; Hafner, J.

2013-03-01

The polar threefold surfaces of the GaPd compound crystallizing in the B20 (FeSi-type) structure (space group P213) have been investigated using density-functional methods. Because of the lack of inversion symmetry the B20 structure exists in two enantiomorphic forms denoted as A and B. The threefold {111} surfaces have polar character. In both nonequivalent (111) and (bar{1}bar{1}bar{1}) directions several surface terminations differing in structure and chemical composition are possible. The formation of the threefold surfaces has been studied by simulated cleavage experiments and by calculations of the surface energies. Because of the polar character of the threefold surfaces calculations for stoichiometric slabs permit only the determination of the average energy of the surfaces exposed on both sides of the slab. Calculations for nonstoichiometric slabs performed in the grand canonical ensemble yield differences of the surface energies for the possible terminations as a function of the chemical potential in the reactive atmosphere above the surface and predict a transition between Ga- and Pd-terminated surfaces as a function of the chemical potential. The {100} surfaces are stoichiometric and uniquely defined. The calculated surface energies are identical to the average energies of the {100} surfaces of the pure metals. The {210} surfaces are also stoichiometric, with an energy very close to that of the {100} surfaces. Assuming that for the {111} surfaces the energies of different possible terminations are in a proportion equal to that of the concentration-weighted energies of the {111} surfaces of the pure metals, surface energies for all possible {111} terminations may be calculated. The preferable termination perpendicular to the A⟨111⟩ direction consists of a bilayer with three Ga atoms in the upper and three Pd atoms in the lower part. The surface energy of this termination further decreases if the Pd triplet is covered by additional Ga atom. Perpendicular to the A< bar{1}bar{1}bar{1} > direction the lowest energy has been found for a bilayer with three Ga atoms per surface cell in the upper layer and one Ga and one Pd in the lower part. The calculated surface energies are in agreement with a simulated cleavage experiment. However, cleavage does not result in the formation of the lowest-energy surfaces, because all possible {111} cleavage planes expose a low-energy surface on one, and a high-energy surface on the other side. The prediction of Ga-terminated surfaces has been tested against the available experimental information. The calculated surface electronic density of states is in very good agreement with photo-emission spectroscopy. Calculated STM images of the most stable surfaces agree with all details of the available experimental images. The chemical reactivity of the most stable surfaces has been studied by the adsorption of CO molecules. The adsorption energies and maximum coverages calculated for the Ga-terminated surfaces permit a reasonable interpretation of the observed thermal desorption spectra, whereas for the Pd-terminated surfaces the calculated adsorption energies are far too high.

Integrated circuit failure analysis by low-energy charge-induced voltage alteration

DOEpatents

Cole, E.I. Jr.

1996-06-04

A scanning electron microscope apparatus and method are described for detecting and imaging open-circuit defects in an integrated circuit (IC). The invention uses a low-energy high-current focused electron beam that is scanned over a device surface of the IC to generate a charge-induced voltage alteration (CIVA) signal at the location of any open-circuit defects. The low-energy CIVA signal may be used to generate an image of the IC showing the location of any open-circuit defects. A low electron beam energy is used to prevent electrical breakdown in any passivation layers in the IC and to minimize radiation damage to the IC. The invention has uses for IC failure analysis, for production-line inspection of ICs, and for qualification of ICs. 5 figs.

Integrated circuit failure analysis by low-energy charge-induced voltage alteration

DOEpatents

Cole, Jr., Edward I.

1996-01-01

A scanning electron microscope apparatus and method are described for detecting and imaging open-circuit defects in an integrated circuit (IC). The invention uses a low-energy high-current focused electron beam that is scanned over a device surface of the IC to generate a charge-induced voltage alteration (CIVA) signal at the location of any open-circuit defects. The low-energy CIVA signal may be used to generate an image of the IC showing the location of any open-circuit defects. A low electron beam energy is used to prevent electrical breakdown in any passivation layers in the IC and to minimize radiation damage to the IC. The invention has uses for IC failure analysis, for production-line inspection of ICs, and for qualification of ICs.

Influence of ethanol on dentin roughness, surface free energy, and interaction between AH Plus and root dentin.

PubMed

Pantoja, Carlos Augusto de Morais Souto; Silva, Diogo Henrique da; Soares, Adriana de Jesus; Ferraz, Caio Cezar Randi; Gomes, Brenda Paula Figueiredo de Almeida; Zaia, Alexandre Augusto; Almeida, José Flávio Affonso de

2018-01-01

This study aimed to evaluate the influence of different ethanol concentrations on dentin roughness, surface free energy, and contact angle between AH Plus and the root canal dentin. One hundred human maxillary anterior teeth were split longitudinally and 200 dentin specimens were polished to make the surface flatter and smoother. An acrylic bar was positioned between two dentin specimens and impression material was added to create a block, simulating an instrumented root canal space. Specimens were removed from the mold and cleaned in an ultrasonic bath for 10 min. Thereafter, dentin specimens were divided into four groups (n = 50) according to the drying methods used: a) wet: vacuum only, b) paper points: vacuum + absorbent paper points, c) 70% alcohol: 70% alcohol (1 min) + vacuum + absorbent paper points, and d) 100% alcohol: 100% alcohol (1 min) + vacuum + absorbent paper points. A rugosimeter and a goniometer were used to verify the roughness (Ra) and to measure the surface free energy and the contact angle between the AH Plus sealer and the root canal dentin. ANOVA and Tukey tests (α = 0.05) were used for statistical analysis. The 70% and 100% ethanol groups showed significantly decreased roughness as well as increased surface free energy in the root canal dentin when compared to the wet and paper point groups. In addition, ethanol significantly reduced the contact angle between the AH Plus sealer and the root canal dentin. Ethanol solutions (70% and 100%) provide better wettability of AH Plus sealer on dentin surfaces.

In situ evaluation of a new silorane-based composite resin's bioadhesion properties.

PubMed

Claro-Pereira, Diogo; Sampaio-Maia, Benedita; Ferreira, Carla; Rodrigues, Andreia; Melo, Luís F; Vasconcelos, Mário R

2011-12-01

The aim of the present study was to compare, in situ, the initial dental plaque formation on a recently developed silorane-based composite resin, Filtek Silorane, and on a widely used methacrylate-based composite resin, Synergy D6, and to relate possible differences to surface free energy, hydrophobicity and type of organic matrix. Discs of Filtek Silorane and Synergy D6 were prepared and polished equally in order to attain the same surface roughness. Water, formamide and 1-bromonaphthalene contact angles were determined and the surface free energy and the hydrophobicity of the materials calculated. Two discs of each material were mounted in individual oral splints and exposed to the oral cavity of 20 participants for 4h. After this period the microbial adhesion to both materials' surface was measured by two different approaches, the DAPI staining and the plate count. Statistical analysis was performed using non-parametric tests. The surface roughness (R(a) parameter) was similar between the two materials and lower than 0.2μm. Mean water and formamide contact angles were significantly higher for Filtek Silorane, which presented significantly lower surface free energy and greater degree of hydrophobicity in comparison to Synergy D6. The bioadhesion potential evaluated by either DAPI staining or plate count did not differ between the two materials. In contrast to previous in vitro studies, the present in situ study found no statistically significant differences with respect to bacterial adhesion between Filtek Silorane and Synergy D6, despite the differences found for surface free energy and hydrophobicity. Copyright © 2011 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Space weathering on near-Earth objects investigated by neutral-particle detection

NASA Astrophysics Data System (ADS)

Plainaki, C.; Milillo, A.; Orsini, S.; Mura, A.; De Angelis, E.; Di Lellis, A. M.; Dotto, E.; Livi, S.; Mangano, V.; Massetti, S.; Palumbo, M. E.

2009-03-01

The ion-sputtering (IS) process is active in many planetary environments in the solar system where plasma precipitates directly on the surface (for instance, Mercury, Moon and Europa). In particular, solar wind sputtering is one of the most important agents for the surface erosion of a near-Earth object (NEO), acting together with other surface release processes, such as photon stimulated desorption (PSD), thermal desorption (TD) and micrometeoroid impact vaporization (MIV). The energy distribution of the IS-released neutrals peaks at a few eVs and extends up to hundreds of eVs. Since all other release processes produce particles of lower energies, the presence of neutral atoms in the energy range above 10 eV and below a few keVs (sputtered high-energy atoms (SHEA)) identifies the IS process. SHEA easily escape from the NEO, due to NEO's extremely weak gravity. Detection and analysis of SHEA will give important information on surface-loss processes as well as on surface elemental composition. The investigation of the active release processes, as a function of the external conditions and the NEO surface properties, is crucial for obtaining a clear view of the body's present loss rate as well as for getting clues on its evolution, which depends significantly on space weather. In this work, an attempt to analyze processes that take place on the surface of these small airless bodies, as a result of their exposure to the space environment, has been realized. For this reason, a new space weathering model (space weathering on NEO-SPAWN) is presented. Moreover, an instrument concept of a neutral-particle analyzer specifically designed for the measurement of neutral density and the detection of SHEA from a NEO is proposed.

Space weathering on near-Earth objects investigated by neutral-particle detection

NASA Astrophysics Data System (ADS)

Plainaki, C.; Milillo, A.; Orsini, S.; Mura, A.; de Angelis, E.; di Lellis, A. M.; Dotto, E.; Livi, S.; Mangano, V.; Palumbo, M. E.

2009-04-01

The ion-sputtering (IS) process is active in many planetary environments in the solar system where plasma precipitates directly on the surface (for instance, Mercury, Moon and Europa). In particular, solar wind sputtering is one of the most important agents for the surface erosion of a near-Earth object (NEO), acting together with other surface release processes, such as photon stimulated desorption (PSD), thermal desorption (TD) and micrometeoroid impact vaporization (MIV). The energy distribution of the IS-released neutrals peaks at a few eVs and extends up to hundreds of eVs. Since all other release processes produce particles of lower energies, the presence of neutral atoms in the energy range above 10 eV and below a few keVs (sputtered high-energy atoms (SHEA)) identifies the IS process. SHEA easily escape from the NEO, due to NEO's extremely weak gravity. Detection and analysis of SHEA will give important information on surface-loss processes as well as on surface elemental composition. The investigation of the active release processes, as a function of the external conditions and the NEO surface properties, is crucial for obtaining a clear view of the body's present loss rate as well as for getting clues on its evolution, which depends significantly on space weather. In this work, an attempt to analyze processes that take place on the surface of these small airless bodies, as a result of their exposure to the space environment, has been realized. For this reason, a new space weathering model (space weathering on NEO-SPAWN) is presented. Moreover, an instrument concept of a neutral-particle analyzer specifically designed for the measurement of neutral density and the detection of SHEA from a NEO is proposed.

Surface chemistry of oxygen on aluminum--Performance of the density functionals: PBE, PBE0, M06, and M06-L.

PubMed

Lousada, Cláudio M; Korzhavyi, Pavel A

2016-04-05

We investigated the performance of the density functional theory (DFT) functionals PBE, PBE0, M06, and M06-L for describing the molecular and dissociative adsorption of O2 onto pure and doped Al(111) surfaces. Adsorption of O2 was studied at the perfect Al(111) surface and compared with the case where an additional Al atom was present as an adatom. Additionally, we studied how these functionals perform when different dopants are present at the Al(111) surface in two distinct geometries: as an adatom or as a substitutional atom replacing an Al atom. The performance of the different functionals is greatly affected by the surface geometry. The inclusion of Hartree-Fock exchange in the functional leads to slight differences in adsorption energies for molecular adsorption of O2 . These differences become very pronounced for dissociative adsorption, with the hybrids PBE0 and M06 predicting more exergonic adsorption than PBE and M06-L. Furthermore, PBE0 and M06 predicted trends in adsorption energies for defective and perfect surfaces which are in line with the experimental knowledge of the effects of surface defects in adsorption energies. The predictions of the non-hybrids PBE and M06-L point in the opposite direction. The analysis of the contributions of the van der Waals (vdW) forces to the adsorption energies reveals that the PBE and PBE0 functionals have similar difficulties in describing vdW interactions for molecular adsorption of O2 while the M06 functional can give a description of these forces with an accuracy which is at least similar to that of the correction of the D3 type. © 2015 Wiley Periodicals, Inc.

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

PubMed

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

2016-06-15

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

Surface modification of LiNbO3 and KTa1-xNbxO3 crystals irradiated by intense pulsed ion beam

NASA Astrophysics Data System (ADS)

Cui, Xiaojun; Shen, Jie; Zhong, Haowen; Zhang, Jie; Yu, Xiao; Liang, Guoying; Qu, Miao; Yan, Sha; Zhang, Xiaofu; Le, Xiaoyun

2017-10-01

In this work, we studied the surface modification of LiNbO3 and KTa1-xNbxO3 irradiated by intense pulsed ion beam, which was mainly composed of H+ (70%) and Cn+ (30%) at an acceleration voltage of about 450 kV. The surface morphologies, microstructural evolution and elemental analysis of the sample surfaces after IPIB irradiation have been analyzed by scanning electron microscope, atomic force microscope, X-ray diffraction and energy dispersive spectrometer techniques, respectively. The results show that the surface morphologies have significant difference impacted by the irradiation effect. Regular gully damages range from 200 to 400 nm in depth appeared in LiNbO3 under 2 J/cm2 energy density for 1 pulse, block cracking appeared in KTa1-xNbxO3 at the same condition. Surface of the crystals have melted and were darkened with the increasing number up to 5 pulses. Crystal lattice arrangement is believed to be the dominant reason for the different experimental results irradiated by intense pulsed ion beam.

Sensitivity of the Tropical Atmosphere Energy Balance to ENSO-Related SST Changes: How Well Can We Quantify Hydrologic and Radiative Responses?

NASA Technical Reports Server (NTRS)

Robertson, Franklin R.; Fitzjarrald, Dan; Sohn, Byung-Ju; Arnold, James E. (Technical Monitor)

2001-01-01

The continuing debate over feedback mechanisms governing tropical sea surface temperatures (SSTs) and tropical climate in general has highlighted the diversity of potential checks and balances within the climate system. Competing feedbacks due to changes in surface evaporation, water vapor, and cloud long- and shortwave radiative properties each may serve critical roles in stabilizing or destabilizing the climate system. It is also intriguing that even those climate variations having origins internal to the climate system-- changes in ocean heat transport for example, apparently require complementary equilibrating effects by changes in atmospheric energy fluxes. Perhaps the best observational evidence of this is the relatively invariant nature of tropically averaged net radiation exiting the top-of-atmosphere (TOA) as measured by broadband satellite sensors over the past two decades. Thus, analyzing how these feedback mechanisms are operating within the context of current interannual variability may offer considerable insight for anticipating future climate change. In this paper we focus on how fresh water and radiative fluxes over the tropical oceans change during ENSO warm and cold events and how these changes affect the tropical energy balance. At present, ENSO remains the most prominent known mode of natural variability at interannual time scales. Although great advances have been made in understanding this phenomenon and realizing prediction skill over the past decade, our ability to document the coupled water and energy changes observationally and to represent them in climate models seems far from settled (Soden, 2000 J Climate). Our analysis makes use a number of data bases, principally those derived from space-based measurements, to explore systematic changes in rainfall, evaporation, and surface and top-of-atmosphere (TOA) radiative fluxes, A reexamination of the Langley 8-Year Surface Radiation Budget data set reveals errors in the surface longwave emission due to use of biased SSTs. Subsequent correction allows subsequent use of this data set along with ERBE TOA fluxes to infer net atmospheric radiative beating. Further analysis of recent rainfall algorithms provides new estimates for precipitation variability in line with interannual evaporation changes inferred from the da Silva, Young, Levitus COADS analysis. The overall results from our analysis suggest an increase (decrease) of the hydrologic cycle during ENSO warm (cold) events at the rate of about 5 Wm-2 per K of SST change. This rate is slightly less than that which would be expected for constant relative humidity over the tropical oceans. Corresponding radiative fluxes seem systematically smaller resulting in a enhanced (suppressed) export of energy from the tropical ocean regions during warm (cold) SST events. Discussion of likely errors due to sampling and measurement strategies are discussed along with their impacts on our conclusions.

Electrical relaxation, optical and magnetic studies of nanocrystalline lithium ferrite synthesized by different chemical routes

NASA Astrophysics Data System (ADS)

Cheruku, Rajesh; Govindaraj, G.; Vijayan, Lakshmi

2017-12-01

The nanocrystalline lithium ferrite was synthesized by wet chemical methods such as solution combustion technique, sol-gel, and hydrothermal for a comparative study. Different characterization techniques like x-ray powder diffraction and thermal analysis were employed to confirm the structure and phase. Temperature-dependent Raman analysis was employed to classify the phonon modes associated with precise atomic motions existing in the synthesized materials. Morphology of sample surface was explored by scanning electron microscopy, and elemental analysis was done by energy dispersive spectroscopy analysis. The nanocrystalline nature of the materials was confirmed through transmission electron microscopy. Magnetic properties of these samples were explored through a vibrating sample magnetometer. Ac electrical impedance spectroscopy data were investigated using two Cole-Cole functions, and activation energies were calculated for all materials. Among them, solution combustion prepared lithium ferrite shows the highest conductivity and lowest activation energy.

Atmospheric sensitivity to land surface changes: comparing the impact of albedo, roughness, and evaporative resistance on near-surface air temperature using an idealized land model.

NASA Astrophysics Data System (ADS)

Lague, M. M.; Swann, A. L. S.; Bonan, G. B.

2017-12-01

Past studies have demonstrated how changes in vegetation can impact the atmosphere; however, it is often difficult to identify the exact physical pathway through which vegetation changes drive an atmospheric response. Surface properties (such as vegetation color, or height) control surface energy fluxes, which feed back on the atmosphere on both local and global scales by modifying temperatures, cloud cover, and energy gradients. Understanding how land surface properties influence energy fluxes is crucial for improving our understanding of how vegetation change - past, present, and future - impacts the atmosphere, global climate, and people. We explore the sensitivity of the atmosphere to perturbations of three land surface properties - albedo, roughness, and evaporative resistance - using an idealized land model coupled to an Earth System Model. We derive a relationship telling us how large a change in each surface property is required to drive a local 0.1 K change in 2m air temperature. Using this idealized framework, we are able to separate the influence on the atmosphere of each individual surface property. We demonstrate that the impact of each surface property on the atmosphere is spatially variable - that is, a similar change in vegetation can have different climate impacts if made in different locations. This analysis not only improves our understanding of how the land system can influence climate, but also provides us with a set of theoretical limits on the potential climate impact of arbitrary vegetation change (natural or anthropogenic).

Metallurgical Analysis of Cracks Formed on Coal Fired Boiler Tube

NASA Astrophysics Data System (ADS)

Kishor, Rajat; Kyada, Tushal; Goyal, Rajesh K.; Kathayat, T. S.

2015-02-01

Metallurgical failure analysis was carried out for cracks observed on the outer surface of a boiler tube made of ASME SA 210 GR A1 grade steel. The cracks on the surface of the tube were observed after 6 months from the installation in service. A careful visual inspection, chemical analysis, hardness measurement, detailed microstructural analysis using optical and scanning electron microscopy coupled with energy dispersive X-ray spectroscopy were carried out to ascertain the cause for failure. Visual inspection of the failed tube revealed the presence of oxide scales and ash deposits on the surface of the tube exposed to fire. Many cracks extending longitudinally were observed on the surface of the tube. Bulging of the tube was also observed. The results of chemical analysis, hardness values and optical micrographs did not exhibit any abnormality at the region of failure. However, detailed SEM with EDS analysis confirmed the presence of various oxide scales. These scales initiated corrosion at both the inner and outer surfaces of the tube. In addition, excessive hoop stress also developed at the region of failure. It is concluded that the failure of the boiler tube took place owing to the combined effect of the corrosion caused by the oxide scales as well as the excessive hoop stress.

Scratching technique for the study and analysis of soil surface abrasion mechanism

NASA Astrophysics Data System (ADS)

Ta, Wanquan

2007-11-01

Aeolian abrasion is the most fundamental and active surface process that takes place in arid and semi-arid environments. Its nature is a wear process for wind blown grains impinging on a soil or sediment surface, which causes particles and aggregates to fracture from the soil surface through a series of plastic and brittle cracking deformation such as cutting, ploughing and brittle fracturing. Using a Universal Micro-Tribometer (UMT), a scratching test was carried out on six soil surfaces (sandy soil, sand loam, silt loam, loam, silt clay loam, and silt clay). The results indicate that traces of normal and tangential force vs. time show a jagged curve, which can reflect the plastic deformation and brittle fracturing of aggregates and particles of various sizes fractured from the soil surfaces. The jagged curve peaks, and the area enclosed underneath, may represent the bonding forces and bonding energies of some aggregates and grains on the soil surface, respectively. Connecting the scratching test with an impact abrasion experiment furthermore demonstrates that soil surface abrasion rates are proportional to the square of speeds of impacting particles and to the 2.6 power of mean soil grain size, and inversely proportional to the 1.5 power of specific surface abrasive energy or to the 1.7 power of specific surface hardness.

Novel time-of-flight spectrometer for the analysis of positron annihilation induced Auger electrons

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

Hugenschmidt, Christoph; Legl, Stefan; Physik-Department E21, Technische Universitaet Muenchen, James-Franck-Strasse, 85748 Garching

2006-10-15

Positron annihilation induced Auger-electron spectroscopy (PAES) has several advantages over conventional Auger-electron spectroscopy such as extremely high surface sensitivity and outstanding signal-to-noise ratio at the Auger-transition energy. In order to benefit from these prominent features a low-energy positron beam of high intensity is required for surface sensitive PAES studies. In addition, an electron energy analyzer is required, which efficiently detects the Auger electrons with acceptable energy resolution. For this reason a novel time-of-flight (TOF) spectrometer has been developed at the intense positron source NEPOMUC that allows PAES studies within short measurement time. This TOF-PAES setup combines a trochoidal filter andmore » a flight tube in a Faraday cage in order to achieve an improved energy resolution of about 1 eV at high electron energies up to E{approx_equal}1000 eV. The electron flight time is the time between the annihilation radiation at the sample and when the electron hits a microchannel plate detector at the end of the flight tube.« less

Novel time-of-flight spectrometer for the analysis of positron annihilation induced Auger electrons

NASA Astrophysics Data System (ADS)

Hugenschmidt, Christoph; Legl, Stefan

2006-10-01

Positron annihilation induced Auger-electron spectroscopy (PAES) has several advantages over conventional Auger-electron spectroscopy such as extremely high surface sensitivity and outstanding signal-to-noise ratio at the Auger-transition energy. In order to benefit from these prominent features a low-energy positron beam of high intensity is required for surface sensitive PAES studies. In addition, an electron energy analyzer is required, which efficiently detects the Auger electrons with acceptable energy resolution. For this reason a novel time-of-flight (TOF) spectrometer has been developed at the intense positron source NEPOMUC that allows PAES studies within short measurement time. This TOF-PAES setup combines a trochoidal filter and a flight tube in a Faraday cage in order to achieve an improved energy resolution of about 1eV at high electron energies up to E ≈1000eV. The electron flight time is the time between the annihilation radiation at the sample and when the electron hits a microchannel plate detector at the end of the flight tube.

Erosion dynamics of tungsten fuzz during ELM-like heat loading

NASA Astrophysics Data System (ADS)

Sinclair, G.; Tripathi, J. K.; Hassanein, A.

2018-04-01

Transient heat loading and high-flux particle loading on plasma facing components in fusion reactors can lead to surface melting and possible erosion. Helium-induced fuzz formation is expected to exacerbate thermal excursions, due to a significant drop in thermal conductivity. The effect of heating in edge-localized modes (ELMs) on the degradation and erosion of a tungsten (W) fuzz surface was examined experimentally in the Ultra High Flux Irradiation-II facility at the Center for Materials Under Extreme Environment. W foils were first exposed to low-energy He+ ion irradiation at a fluence of 2.6 × 1024 ions m-2 and a steady-state temperature of 1223 K. Then, samples were exposed to 1000 pulses of ELM-like heat loading, at power densities between 0.38 and 1.51 GW m-2 and at a steady-state temperature of 1223 K. Comprehensive erosion analysis measured clear material loss of the fuzz nanostructure above 0.76 GW m-2 due to melting and splashing of the exposed surface. Imaging of the surface via scanning electron microscopy revealed that sufficient heating at 0.76 GW m-2 and above caused fibers to form tendrils to conglomerate and form droplets. Repetitive thermal loading on molten surfaces then led to eventual splashing. In situ erosion measurements taken using a witness plate and a quartz crystal microbalance showed an exponential increase in mass loss with energy density. Compositional analysis of the witness plates revealed an increase in the W 4f signal with increasing energy density above 0.76 GW m-2. The reduced thermal stability of the fuzz nanostructure puts current erosion predictions into question and strengthens the importance of mitigation techniques.

Assessment of climate variability of the Greenland Ice Sheet: Integration of in situ and satellite data

NASA Technical Reports Server (NTRS)

Steffen, K.; Abdalati, W.; Stroeve, J.; Key, J.

1994-01-01

The proposed research involves the application of multispectral satellite data in combination with ground truth measurements to monitor surface properties of the Greenland Ice Sheet which are essential for describing the energy and mass of the ice sheet. Several key components of the energy balance are parameterized using satellite data and in situ measurements. The analysis will be done for a ten year time period in order to get statistics on the seasonal and interannual variations of the surface processes and the climatology. Our goal is to investigate to what accuracy and over what geographic areas large scale snow properties and radiative fluxes can be derived based upon a combination of available remote sensing and meteorological data sets. Operational satellite sensors are calibrated based on ground measurements and atmospheric modeling prior to large scale analysis to ensure the quality of the satellite data. Further, several satellite sensors of different spatial and spectral resolution are intercompared to access the parameter accuracy. Proposed parameterization schemes to derive key component of the energy balance from satellite data are validated. For the understanding of the surface processes a field program was designed to collect information on spectral albedo, specular reflectance, soot content, grain size and the physical properties of different snow types. Further, the radiative and turbulent fluxes at the ice/snow surface are monitored for the parameterization and interpretation of the satellite data. The expected results include several baseline data sets of albedo, surface temperature, radiative fluxes, and different snow types of the entire Greenland Ice Sheet. These climatological data sets will be of potential use for climate sensitivity studies in the context of future climate change.

A multi-site analysis of random error in tower-based measurements of carbon and energy fluxes

Treesearch

Andrew D. Richardson; David Y. Hollinger; George G. Burba; Kenneth J. Davis; Lawrence B. Flanagan; Gabriel G. Katul; J. William Munger; Daniel M. Ricciuto; Paul C. Stoy; Andrew E. Suyker; Shashi B. Verma; Steven C. Wofsy; Steven C. Wofsy

2006-01-01

Measured surface-atmosphere fluxes of energy (sensible heat, H, and latent heat, LE) and CO2 (FCO2) represent the ``true?? flux plus or minus potential random and systematic measurement errors. Here, we use data from seven sites in the AmeriFlux network, including five forested sites (two of which include ``tall tower?? instrumentation), one grassland site, and one...

Studies of Niobium Thin Film Produced by Energetic Vacuum Deposition

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

Genfa Wu; Anne-Marie Valente; H. Phillips

2004-05-01

An energetic vacuum deposition system has been used to study deposition energy effects on the properties of niobium thin films on copper and sapphire substrates. The absence of working gas avoids the gaseous inclusions commonly seen with sputtering deposition. A biased substrate holder controls the deposition energy. Transition temperature and residual resistivity ratio of the niobium thin films at several deposition energies are obtained together with surface morphology and crystal orientation measurements by AFM inspection, XRD and TEM analysis. The results show that niobium thin films on sapphire substrate exhibit the best cryogenic properties at deposition energy around 123 eV.more » The TEM analysis revealed that epitaxial growth of film was evident when deposition energy reaches 163 eV for sapphire substrate. Similarly, niobium thin film on copper substrate shows that film grows more oriented with higher deposition energy and grain size reaches the scale of the film thickness at the deposition energy around 153 eV.« less

Rayleigh-wave dispersive energy imaging using a high-resolution linear radon transform

USGS Publications Warehouse

Luo, Y.; Xia, J.; Miller, R.D.; Xu, Y.; Liu, J.; Liu, Q.

2008-01-01

Multichannel Analysis of Surface Waves (MASW) analysis is an efficient tool to obtain the vertical shear-wave profile. One of the key steps in the MASW method is to generate an image of dispersive energy in the frequency-velocity domain, so dispersion curves can be determined by picking peaks of dispersion energy. In this paper, we propose to image Rayleigh-wave dispersive energy by high-resolution linear Radon transform (LRT). The shot gather is first transformed along the time direction to the frequency domain and then the Rayleigh-wave dispersive energy can be imaged by high-resolution LRT using a weighted preconditioned conjugate gradient algorithm. Synthetic data with a set of linear events are presented to show the process of generating dispersive energy. Results of synthetic and real-world examples demonstrate that, compared with the slant stacking algorithm, high-resolution LRT can improve the resolution of images of dispersion energy by more than 50%. ?? Birkhaueser 2008.

Energy: the microfluidic frontier.

PubMed

Sinton, David

2014-09-07

Global energy is largely a fluids problem. It is also large-scale, in stark contrast to microchannels. Microfluidic energy technologies must offer either massive scalability or direct relevance to energy processes already operating at scale. We have to pick our fights. Highlighted here are the exceptional opportunities I see, including some recent successes and areas where much more attention is needed. The most promising directions are those that leverage high surface-to-volume ratios, rapid diffusive transport, capacity for high temperature and high pressure experiments, and length scales characteristic of microbes and fluids (hydrocarbons, CO2) underground. The most immediate areas of application are where information is the product; either fluid sample analysis (e.g. oil analysis); or informing operations (e.g. CO2 transport in microporous media). I'll close with aspects that differentiate energy from traditional microfluidics applications, the uniquely important role of engineering in energy, and some thoughts for the research community forming at the nexus of lab-on-a-chip and energy--a microfluidic frontier.

Application of response surface methodology for optimization of parameters for microwave heating of rare earth carbonates

NASA Astrophysics Data System (ADS)

Yin, Shaohua; Lin, Guo; Li, Shiwei; Peng, Jinhui; Zhang, Libo

2016-09-01

Microwave heating has been applied in the field of drying rare earth carbonates to improve drying efficiency and reduce energy consumption. The effects of power density, material thickness and drying time on the weight reduction (WR) are studied using response surface methodology (RSM). The results show that RSM is feasible to describe the relationship between the independent variables and weight reduction. Based on the analysis of variance (ANOVA), the model is in accordance with the experimental data. The optimum experiment conditions are power density 6 w/g, material thickness 15 mm and drying time 15 min, resulting in an experimental weight reduction of 73%. Comparative experiments show that microwave drying has the advantages of rapid dehydration and energy conservation. Particle analysis shows that the size distribution of rare earth carbonates after microwave drying is more even than those in an oven. Based on these findings, microwave heating technology has an important meaning to energy-saving and improvement of production efficiency for rare earth smelting enterprises and is a green heating process.

Present and future experiments using bright low-energy positron beams

NASA Astrophysics Data System (ADS)

Hugenschmidt, Christoph

2017-01-01

Bright slow positron beams enable not only experiments with drastically reduced measurement time and improved signal-to-noise ratio but also the realization of novel experimental techniques. In solid state physics and materials science positron beams are usually applied for the depth dependent analysis of vacancy-like defects and their chemical surrounding using positron lifetime and (coincident) Doppler broadening spectroscopy. For surface studies, annihilation induced Auger-electron spectroscopy allows the analysis of the elemental composition in the topmost atomic layer, and the atomic positions at the surface can be determined by positron diffraction with outstanding accuracy. In fundamental research low-energy positron beams are used for the production of e.g. cold positronium or positronium negative ions. All the aforementioned experiments benefit from the high intensity of present positron beam facilities. In this paper, we scrutinize the technical constraints limiting the achievable positron intensity and the available kinetic energy at the sample position. Current efforts and future developments towards the generation of high intensity spin-polarized slow positron beams paving the way for new positron experiments are discussed.

Predictive performance modeling framework for a novel enclosed particle receiver configuration and application for thermochemical energy storage

DOE PAGES

Martinek, Janna; Wendelin, Timothy; Ma, Zhiwen

2018-04-05

Concentrating solar power (CSP) plants can provide dispatchable power with a thermal energy storage capability for increased renewable-energy grid penetration. Particle-based CSP systems permit higher temperatures, and thus, potentially higher solar-to-electric efficiency than state-of-the-art molten-salt heat-transfer systems. This paper describes a detailed numerical analysis framework for estimating the performance of a novel, geometrically complex, enclosed particle receiver design. The receiver configuration uses arrays of small tubular absorbers to collect and subsequently transfer solar energy to a flowing particulate medium. The enclosed nature of the receiver design renders it amenable to either an inert heat-transfer medium, or a reactive heat-transfer medium that requires a controllable ambient environment. The numerical analysis framework described in this study is demonstrated for the case of thermal reduction of CaCr 0.1Mn 0.9O 3-more » $$\\delta$$ for thermochemical energy storage. The modeling strategy consists of Monte Carlo ray tracing for absorbed solar-energy distributions from a surround heliostat field, computational fluid dynamics modeling of small-scale local tubular arrays, surrogate response surfaces that approximately capture simulated tubular array performance, a quasi-two-dimensional reduced-order description of counter-flow reactive solids and purge gas, and a radiative exchange model applied to embedded-cavity structures at the size scale of the full receiver. In this work we apply the numerical analysis strategy to a single receiver configuration, but the framework can be generically applicable to alternative enclosed designs. In conclusion, we assess sensitivity of receiver performance to surface optical properties, heat-transfer coefficients, solids outlet temperature, and purge-gas feed rates, and discuss the significance of model assumptions and results for future receiver development.« less

Predictive performance modeling framework for a novel enclosed particle receiver configuration and application for thermochemical energy storage

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

Martinek, Janna; Wendelin, Timothy; Ma, Zhiwen

Concentrating solar power (CSP) plants can provide dispatchable power with a thermal energy storage capability for increased renewable-energy grid penetration. Particle-based CSP systems permit higher temperatures, and thus, potentially higher solar-to-electric efficiency than state-of-the-art molten-salt heat-transfer systems. This paper describes a detailed numerical analysis framework for estimating the performance of a novel, geometrically complex, enclosed particle receiver design. The receiver configuration uses arrays of small tubular absorbers to collect and subsequently transfer solar energy to a flowing particulate medium. The enclosed nature of the receiver design renders it amenable to either an inert heat-transfer medium, or a reactive heat-transfer medium that requires a controllable ambient environment. The numerical analysis framework described in this study is demonstrated for the case of thermal reduction of CaCr 0.1Mn 0.9O 3-more » $$\\delta$$ for thermochemical energy storage. The modeling strategy consists of Monte Carlo ray tracing for absorbed solar-energy distributions from a surround heliostat field, computational fluid dynamics modeling of small-scale local tubular arrays, surrogate response surfaces that approximately capture simulated tubular array performance, a quasi-two-dimensional reduced-order description of counter-flow reactive solids and purge gas, and a radiative exchange model applied to embedded-cavity structures at the size scale of the full receiver. In this work we apply the numerical analysis strategy to a single receiver configuration, but the framework can be generically applicable to alternative enclosed designs. In conclusion, we assess sensitivity of receiver performance to surface optical properties, heat-transfer coefficients, solids outlet temperature, and purge-gas feed rates, and discuss the significance of model assumptions and results for future receiver development.« less

Essential energy space random walks to accelerate molecular dynamics simulations: Convergence improvements via an adaptive-length self-healing strategy

NASA Astrophysics Data System (ADS)

Zheng, Lianqing; Yang, Wei

2008-07-01

Recently, accelerated molecular dynamics (AMD) technique was generalized to realize essential energy space random walks so that further sampling enhancement and effective localized enhanced sampling could be achieved. This method is especially meaningful when essential coordinates of the target events are not priori known; moreover, the energy space metadynamics method was also introduced so that biasing free energy functions can be robustly generated. Despite the promising features of this method, due to the nonequilibrium nature of the metadynamics recursion, it is challenging to rigorously use the data obtained at the recursion stage to perform equilibrium analysis, such as free energy surface mapping; therefore, a large amount of data ought to be wasted. To resolve such problem so as to further improve simulation convergence, as promised in our original paper, we are reporting an alternate approach: the adaptive-length self-healing (ALSH) strategy for AMD simulations; this development is based on a recent self-healing umbrella sampling method. Here, the unit simulation length for each self-healing recursion is increasingly updated based on the Wang-Landau flattening judgment. When the unit simulation length for each update is long enough, all the following unit simulations naturally run into the equilibrium regime. Thereafter, these unit simulations can serve for the dual purposes of recursion and equilibrium analysis. As demonstrated in our model studies, by applying ALSH, both fast recursion and short nonequilibrium data waste can be compromised. As a result, combining all the data obtained from all the unit simulations that are in the equilibrium regime via the weighted histogram analysis method, efficient convergence can be robustly ensured, especially for the purpose of free energy surface mapping.

Energy Costs of Urban Water Supply Systems: Evidence from India (Invited)

NASA Astrophysics Data System (ADS)

Malghan, D.; Mehta, V. K.; Goswami, R.

2013-12-01

For the first time in human history more people around the globe now live in urban centres rather than in rural settings. Although India's urban population proportion at 31% is still below the global average, it has been urbanizing rapidly. The population growth rate in urban India is more than two-and-half times that of rural India. The current Indian urban population, of over 370 million people, exceeds that of the total population of every other country on the planet with the exception of China. Supplying water to India's burgeoning urban agglomerations poses a challenge in terms of social equity, biophysical sustainability, and economic efficiency. A typical Indian city relies on both surface and ground water sources. Several Indian cities import surface water from distances that now exceed a hundred kilometres and across gradients of up to three thousand metres. While the depleting groundwater levels as a result of rapidly growing demand from urban India is at least anecdotally understood even when reliable estimates are not available, the energy costs of supplying water to urban India has thus far not received academic or policy attention it deserves. We develop a simple framework to integrate distributed groundwater models with water consumption data to estimate the energy and emissions associated with supplying water to urban centres. We assemble a unique data set from seventy five of the largest urban agglomerations in India and derive estimated values of energy consumption and carbon emissions associated with water provision in urban India. Our analysis shows that in every major city, the energy cost associated with long distance import of surface water significantly exceeds groundwater extraction. However, with rapidly depleting groundwater levels, we estimate inflection points for select cities when energy costs of groundwater extraction will exceed energy required to import surface water into the city. In addition to the national snapshot, we also perform detailed, spatially explicit analysis for the city of Bangalore which is an urban agglomeration that is home to more than ten million people. Combining a distributed groundwater model with data from the public utility supplying water to the city, and a large primary household survey data (n=29000), we develop a high resolution map for the city showing the water-energy nexus for across different parts of the city. The city of Bangalore imports nearly as much surface water (from a river source hundred kilometres away and across a gradient of 500 metres) as the annual rainfall falling on the city. The leakage from the vast wast water supply network and return flows are major components of the groundwater recharge budget, and our case study helps highlight how a nuanced understanding of urban hydrology is crucial to estimating the energy costs of urban water supply.

Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

NASA Technical Reports Server (NTRS)

Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

2014-01-01

A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

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

PubMed

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

2017-11-22

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

Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Bo, Zheng; Li, Changwen; Yang, Huachao; Ostrikov, Kostya; Yan, Jianhua; Cen, Kefa

2018-06-01

Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode-electrolyte interactions is of vital importance to enhance device performance for practical applications. Molecular dynamics (MD) simulations could provide theoretical guidelines for the optimal design of electrodes and the improvement of capacitive performances, e.g., energy density and power density. Here we discuss recent MD simulation studies on energy storage performance of electrode materials containing porous to nanostructures. The energy storage properties are related to the electrode structures, including electrode geometry and electrode modifications. Altering electrode geometry, i.e., pore size and surface topography, can influence EDL capacitance. We critically examine different types of electrode modifications, such as altering the arrangement of carbon atoms, doping heteroatoms and defects, which can change the quantum capacitance. The enhancement of power density can be achieved by the intensified ion dynamics and shortened ion pathway. Rational control of the electrode morphology helps improve the ion dynamics by decreasing the ion diffusion pathway. Tuning the surface properties (e.g., the affinity between the electrode and the ions) can affect the ion-packing phenomena. Our critical analysis helps enhance the energy and power densities of EDLCs by modulating the corresponding electrode structures and surface properties.[Figure not available: see fulltext.

Polar surface energies of iono-covalent materials: implications of a charge-transfer model tested on Li2FeSiO4 surfaces.

PubMed

Hörmann, Nicolas G; Groß, Axel

2014-07-21

The ionic compounds that are used as electrode materials in Li-based rechargeable batteries can exhibit polar surfaces that in general have high surface energies. We derive an analytical estimate for the surface energy of such polar surfaces assuming charge redistribution as a polarity compensating mechanism. The polar contribution to the converged surface energy is found to be proportional to the bandgap multiplied by the surface charge necessary to compensate for the depolarization field, and some higher order correction terms that depend on the specific surface. Other features, such as convergence behavior, coincide with published results. General conclusions are drawn on how to perform polar surface energy calculations in a slab configuration and upper boundaries of "purely" polar surface energies are estimated. Furthermore, we compare these findings with results obtained in a density functional theory study of Li(2)FeSiO(4) surfaces. We show that typical polar features are observed and provide a decomposition of surface energies into polar and local bond-cutting contributions for 29 different surfaces. We show that the model is able to explain subtle differences of GGA and GGA+U surface energy calculations. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

NASA Astrophysics Data System (ADS)

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

2015-11-01

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

Analysis of the red and green optical absorption spectrum of gas phase ammonia

NASA Astrophysics Data System (ADS)

Zobov, Nikolai F.; Coles, Phillip A.; Ovsyannikov, Roman I.; Kyuberis, Aleksandra A.; Hargreaves, Robert J.; Bernath, Peter F.; Tennyson, Jonathan; Yurchenko, Sergei N.; Polyansky, Oleg L.

2018-04-01

Room temperature NH3 absorption spectra recorded at the Kitt Peak National Solar Observatory in 1980 are analyzed. The spectra cover two regions in the visible: 15,200 - 15,700 cm-1 and 17,950 - 18,250 cm-1. These high overtone rotation-vibration spectra are analyzed using both combination differences and variational line lists. Two variational line lists were computed using the TROVE nuclear motion program: one is based on an ab initio potential energy surface (PES) while the other used a semi-empirical PES. Ab initio dipole moment surfaces are used in both cases. 95 energy levels with J = 1 - 7 are determined from analysis of the experimental spectrum in the 5νNH (red) region and 46 for 6νNH (green) region. These levels span four vibrational bands in each of the two regions, associated with stretching overtones.

Stabilization of MgAl 2O 4 spinel surfaces via doping

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

Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R.

Here, the surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. We report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl 2O 4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energy surface is {100} while the highest energy surface is {111}. The surfaces were subsequently doped with three trivalent dopants (Y 3+, Gd 3+,more » La 3+) and one tetravalent dopant (Zr 4+) and both the surface segregation energies of the dopants and surface energies of the doped surface were determined. All of the dopants reduce the surface energy of spinel, though this reduction in energy depends on both the size and valence of the dopant. Dopants with larger ionic radius tend to segregate to the surface more strongly and reduce the surface energy to a greater extent. Furthermore, the ionic valence of the dopants seems to have a stronger influence on the segregation than does ionic size. For both undoped and doped spinel, the predicted crystal shape is dominated by {100} surfaces, but the relative fraction of the various surfaces changes with doping due to the unequal changes in energy, which has implications on equilibrium nanoparticle shapes and therefore on applications sensitive to surface properties.« less

Stabilization of MgAl2O4 spinel surfaces via doping

NASA Astrophysics Data System (ADS)

Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R.; Uberuaga, Blas P.

2016-07-01

Surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. Here, we report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl2O4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energy surface is {100} while the highest energy surface is {111}. The surfaces were subsequently doped with three trivalent dopants (Y3+, Gd3+, La3+) and one tetravalent dopant (Zr4+) and both the surface segregation energies of the dopants and surface energies of the doped surface were determined. All of the dopants reduce the surface energy of spinel, though this reduction in energy depends on both the size and valence of the dopant. Dopants with larger ionic radius tend to segregate to the surface more strongly and reduce the surface energy to a greater extent. Furthermore, the ionic valence of the dopants seems to have a stronger influence on the segregation than does ionic size. For both undoped and doped spinel, the predicted crystal shape is dominated by {100} surfaces, but the relative fraction of the various surfaces changes with doping due to the unequal changes in energy, which has implications on equilibrium nanoparticle shapes and therefore on applications sensitive to surface properties.

Stabilization of MgAl 2O 4 spinel surfaces via doping

DOE PAGES

Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R.; ...

2016-02-06

Here, the surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. We report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl 2O 4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energy surface is {100} while the highest energy surface is {111}. The surfaces were subsequently doped with three trivalent dopants (Y 3+, Gd 3+,more » La 3+) and one tetravalent dopant (Zr 4+) and both the surface segregation energies of the dopants and surface energies of the doped surface were determined. All of the dopants reduce the surface energy of spinel, though this reduction in energy depends on both the size and valence of the dopant. Dopants with larger ionic radius tend to segregate to the surface more strongly and reduce the surface energy to a greater extent. Furthermore, the ionic valence of the dopants seems to have a stronger influence on the segregation than does ionic size. For both undoped and doped spinel, the predicted crystal shape is dominated by {100} surfaces, but the relative fraction of the various surfaces changes with doping due to the unequal changes in energy, which has implications on equilibrium nanoparticle shapes and therefore on applications sensitive to surface properties.« less

Potential surface for the collinear collision of Ne and H/sub 2//sup +/. [eendoergicity, surface parametrization

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

Hayes, E.F.; Siu, A.K.Q.; Chapman, F.M. Jr.

1976-09-01

A potential energy surface for the Ne--H/sub 2//sup +/ reaction has been obtained in the LCAO--MO--SCF approximation. Analysis of the surface indicates that the reaction Ne+H/sub 2//sup +/..-->..NeH/sup +/+H should proceed with an endoergicity of 12 kcal/mole, in agreement with the experimental results of Chupka and Russell. Several procedures for parameterizing a diatomics-in-molecules (DIM) representation of the NeH/sub 2//sup +/ surface are considered. The results show that an accurate representation of the SCF surface can be obtained from the DIM model using a minimum of diatomic and triatomic data. (AIP)

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

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-11-01

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

An Integrated Tool for the Coupled Thermal and Mechanical Analysis of Pyrolyzing Heatshield Materials

NASA Technical Reports Server (NTRS)

Pronchick, Stephen W.

1998-01-01

Materials that pyrolyze at elevated temperature have been commonly used as thermal protection materials in hypersonic flight, and advanced pyrolyzing materials for this purpose continue to be developed. Because of the large temperature gradients that can arise in thermal protection materials, significant thermal stresses can develop. Advanced applications of pyrolytic materials are calling for more complex heatshield configurations, making accurate thermal stress analysis more important, and more challenging. For non-pyrolyzing materials, many finite element codes are available and capable of performing coupled thermal-mechanical analyses. These codes do not, however, have a built-in capability to perform analyses that include pyrolysis effects. When a pyrolyzing material is heated, one or more components of the original virgin material pyrolyze and create a gas. This gas flows away from the pyrolysis zone to the surface, resulting in a reduction in surface heating. A porous residue, referred to as char, remains in place of the virgin material. While the processes involved can be complex, it has been found that a simple physical model in which virgin material reacts to form char and pyrolysis gas, will yield satisfactory analytical results. Specifically, the effects that must be modeled include: (1) Variation of thermal properties (density, specific heat, thermal conductivity) as the material composition changes; (2) Energy released or absorbed by the pyrolysis reactions; (3) Energy convected by the flow of pyrolysis gas from the interior to the surface; (4) The reduction in surface heating due to surface blowing; and (5) Chemical and mass diffusion effects at the surface between the pyrolysis gas and edge gas Computational tools for the one-dimensional thermal analysis these materials exist and have proven to be reliable design tools. The objective of the present work is to extend the analysis capabilities of pyrolyzing materials to axisymmetric configurations, and to couple thermal and mechanical analyses so that thermal stresses may be efficiently and accurately calculated.

Sub ablative Er: YAG laser irradiation on surface roughness of eroded dental enamel.

PubMed

Curylofo-Zotti, Fabiana Almeida; Lepri, Taísa Penazzo; Colucci, Vivian; Turssi, Cecília Pedroso; Corona, Silmara Aparecida Milori

2015-11-01

This study evaluated the effects of Er:YAG laser irradiation applied at varying pulse repetition rate on the surface roughness of eroded enamel. Bovine enamel slabs (n = 10) were embedded in polyester resin, ground, and polished. To erosive challenges, specimens were immersed two times per day in 20mL of concentrated orange juice (pH = 3.84) under agitation, during a two-day period. Specimens were randomly assigned to irradiation with the Er:YAG laser (focused mode, pulse energy of 60 mJ and energy density of 3.79 J/cm(2) ) operating at 1, 2, 3, or 4 Hz. The control group was left nonirradiated. Surface roughness measurements were recorded post erosion-like formation and further erosive episodes by a profilometer and observed through atomic force microscopy (AFM). Analysis of variance revealed that the control group showed the lowest surface roughness, while laser-irradiated substrates did not differ from each other following post erosion-like lesion formation. According to analysis of covariance, at further erosive episodes, the control group demonstrated lower surface roughness (P > 0.05), than any of the irradiated groups (P < 0.05). The pulse repetition rate of the Er:YAG laser did not affect roughness of dental enamel eroded. The AFM images showed that the specimens irradiated by the Er:YAG laser at 1 Hz presented a less rough surface than those irradiated at 2, 3, and 4 Hz. © 2015 Wiley Periodicals, Inc.

Chirality of weakly bound complexes: The potential energy surfaces for the hydrogen-peroxide−noble-gas interactions

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

Roncaratti, L. F., E-mail: lz@fis.unb.br; Leal, L. A.; Silva, G. M. de

2014-10-07

We consider the analytical representation of the potential energy surfaces of relevance for the intermolecular dynamics of weakly bound complexes of chiral molecules. In this paper we study the H{sub 2}O{sub 2}−Ng (Ng=He, Ne, Ar, Kr, and Xe) systems providing the radial and the angular dependence of the potential energy surface on the relative position of the Ng atom. We accomplish this by introducing an analytical representation which is able to fit the ab initio energies of these complexes in a wide range of geometries. Our analysis sheds light on the role that the enantiomeric forms and the symmetry ofmore » the H{sub 2}O{sub 2} molecule play on the resulting barriers and equilibrium geometries. The proposed theoretical framework is useful to study the dynamics of the H{sub 2}O{sub 2} molecule, or other systems involving O–O and S–S bonds, interacting by non-covalent forces with atoms or molecules and to understand how the relative orientation of the O–H bonds changes along collisional events that may lead to a hydrogen bond formation or even to selectivity in chemical reactions.« less

Electron-Excited X-Ray Microanalysis at Low Beam Energy: Almost Always an Adventure!

PubMed

Newbury, Dale E; Ritchie, Nicholas W M

2016-08-01

Scanning electron microscopy with energy-dispersive spectrometry has been applied to the analysis of various materials at low-incident beam energies, E 0≤5 keV, using peak fitting and following the measured standards/matrix corrections protocol embedded in the National Institute of Standards and Technology Desktop Spectrum Analyzer-II analytical software engine. Low beam energy analysis provides improved spatial resolution laterally and in-depth. The lower beam energy restricts the atomic shells that can be ionized, reducing the number of X-ray peak families available to the analyst. At E 0=5 keV, all elements of the periodic table except H and He can be measured. As the beam energy is reduced below 5 keV, elements become inaccessible due to lack of excitation of useful characteristic X-ray peaks. The shallow sampling depth of low beam energy microanalysis makes the technique more sensitive to surface compositional modification due to formation of oxides and other reaction layers. Accurate and precise analysis is possible with the use of appropriate standards and by accumulating high count spectra of unknowns and standards (>1 million counts integrated from 0.1 keV to E 0).

Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction.

PubMed

Chakraborty, Arindam; Zhao, Yan; Lin, Hai; Truhlar, Donald G

2006-01-28

This article presents a multifaceted study of the reaction H+C(2)H(6)-->H(2)+C(2)H(5) and three of its deuterium-substituted isotopologs. First we present high-level electronic structure calculations by the W1, G3SX, MCG3-MPWB, CBS-APNO, and MC-QCISD/3 methods that lead to a best estimate of the barrier height of 11.8+/-0.5 kcal/mol. Then we obtain a specific reaction parameter for the MPW density functional in order that it reproduces the best estimate of the barrier height; this yields the MPW54 functional. The MPW54 functional, as well as the MPW60 functional that was previously parametrized for the H+CH(4) reaction, is used with canonical variational theory with small-curvature tunneling to calculate the rate constants for all four ethane reactions from 200 to 2000 K. The final MPW54 calculations are based on curvilinear-coordinate generalized-normal-mode analysis along the reaction path, and they include scaled frequencies and an anharmonic C-C bond torsion. They agree with experiment within 31% for 467-826 K except for a 38% deviation at 748 K; the results for the isotopologs are predictions since these rate constants have never been measured. The kinetic isotope effects (KIEs) are analyzed to reveal the contributions from subsets of vibrational partition functions and from tunneling, which conspire to yield a nonmonotonic temperature dependence for one of the KIEs. The stationary points and reaction-path potential of the MPW54 potential-energy surface are then used to parametrize a new kind of analytical potential-energy surface that combines a semiempirical valence bond formalism for the reactive part of the molecule with a standard molecular mechanics force field for the rest; this may be considered to be either an extension of molecular mechanics to treat a reactive potential-energy surface or a new kind of combined quantum-mechanical/molecular mechanical (QM/MM) method in which the QM part is semiempirical valence bond theory; that is, the new potential-energy surface is a combined valence bond molecular mechanics (CVBMM) surface. Rate constants calculated with the CVBMM surface agree with the MPW54 rate constants within 12% for 534-2000 K and within 23% for 200-491 K. The full CVBMM potential-energy surface is now available for use in variety of dynamics calculations, and it provides a prototype for developing CVBMM potential-energy surfaces for other reactions.

Investigation of Seasonal Landscape Freeze/Thaw Cycles in Relation to Cloud Structure in the High Northern Latitudes

NASA Technical Reports Server (NTRS)

Smith, Cosmo

2011-01-01

The seasonal freezing and thawing of Earth's cryosphere (the portion of Earth's surface permanently or seasonally frozen) has an immense impact on Earth's climate as well as on its water, carbon and energy cycles. During the spring, snowmelt and the transition between frozen and non-frozen states lowers Earth's surface albedo. This change in albedo causes more solar radiation to be absorbed by the land surface, raising surface soil and air temperatures as much as 5 C within a few days. The transition of ice into liquid water not only raises the surface humidity, but also greatly affects the energy exchange between the land surface and the atmosphere as the phase change creates a latent energy dominated system. There is strong evidence to suggest that the thawing of the cryosphere during spring and refreezing during autumn is correlated to local atmospheric conditions such as cloud structure and frequency. Understanding the influence of land surface freeze/thaw cycles on atmospheric structure can help improve our understanding of links between seasonal land surface state and weather and climate, providing insight into associated changes in Earth's water, carbon, and energy cycles that are driven by climate change.Information on both the freeze/thaw states of Earth's land surface and cloud characteristics is derived from data sets collected by NOAA's Special Sensor Microwave/Imager (SSM/I), the Advanced Microwave Scanning Radiometer on NASA's Earth Observing System(AMSR-E), NASA's CloudSat, and NASA's SeaWinds-on-QuickSCAT Earth remote sensing satellite instruments. These instruments take advantage of the microwave spectrum to collect an ensemble of atmospheric and land surface data. Our analysis uses data from radars (active instruments which transmit a microwave signal toward Earth and measure the resultant backscatter) and radiometers (passive devices which measure Earth's natural microwave emission) to accurately characterize salient details on Earth's surface and atmospheric states. By comparing the cloud measurements and the surface freeze-thaw data sets, a correlation between the two phenomena can be developed.

Spatially Complete Global Spectral Surface Albedos: Value-Added Datasets Derived from Terra MODIS Land Products

NASA Technical Reports Server (NTRS)

Moody, Eric G.; King, Michael D.; Platnick, Steven; Schaaf, Crystal B.; Gao, Feng

2004-01-01

Land surface albedo is an important parameter in describing the radiative properties of the earth s surface as it represents the amount of incoming solar radiation that is reflected from the surface. The amount and type of vegetation of the surface dramatically alters the amount of radiation that is reflected; for example, croplands that contain leafy vegetation will reflect radiation very differently than blacktop associated with urban areas. In addition, since vegetation goes through a growth, or phenological, cycle, the amount of radiation that is reflected changes over the course of a year. As a result, albedo is both temporally and spatially dependant upon global location as there is a distribution of vegetated surface types and growing conditions. Land surface albedo is critical for a wide variety of earth system research projects including but not restricted to remote sensing of atmospheric aerosol and cloud properties from space, ground-based analysis of aerosol optical properties from surface-based sun/sky radiometers, biophysically-based land surface modeling of the exchange of energy, water, momentum, and carbon for various land use categories, and surface energy balance studies. These projects require proper representation of the surface albedo s spatial, spectral, and temporal variations, however, these representations are often lacking in datasets prior to the latest generation of land surface albedo products.

Scanning Electron Microscopy Findings With Energy-Dispersive X-ray Investigations of Cosmetically Tinted Contact Lenses

PubMed Central

Hotta, Fumika; Imai, Shoji; Miyamoto, Tatsuro; Mitamura-Aizawa, Sayaka; Mitamura, Yoshinori

2015-01-01

Objective: To investigate the surfaces and principal elements of the colorants of cosmetically tinted contact lenses (Cos-CLs). Methods: We analyzed the surfaces and principal elements of the colorants of five commercially available Cos-CLs using scanning electron microscopy with energy-dispersive x-ray analysis. Results: In two Cos-CLs, the anterior and posterior surfaces were smooth, and colorants were found inside the lens. One lens showed colorants located to a depth of 8 to 14 μm from the anterior side of the lens. In the other lens, colorants were found in the most superficial layer on the posterior surface, although a coated layer was observed. The colorants in the other three lenses were deposited on either lens surface. Although a print pattern was uniform in embedded type lenses, uneven patterns were apparent in dot-matrix design lenses. Colorants used in all lenses contained chlorine, iron, and titanium. In the magnified scanning electron microscopy images of a certain lens, chlorine is exuded and spread. Conclusions: Cosmetically tinted contact lenses have a wide variety of lens surfaces and colorants. Colorants may be deposited on the lens surface and consist of an element that has tissue toxicity. PMID:25799458

Ceramic transactions: Fractography of glasses and ceramics III. Volume 64

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

Varner, J.R.; Frechette, V.D.; Quinn, G.D.

1996-12-31

Reports are presented from the Third Annual Conference on the Fractography of Glasses and Ceramics. Topics include ceramics fracture mode, damage analysis, defect origin, deformation, crack evolution, and the use of laser raman spectroscopy for analysis of residual surface strains. Individual projects have been processed separately for the United States Department of Energy databases.

Wettability of graphitic-carbon and silicon surfaces: MD modeling and theoretical analysis

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

Ramos-Alvarado, Bladimir; Kumar, Satish; Peterson, G. P.

2015-07-28

The wettability of graphitic carbon and silicon surfaces was numerically and theoretically investigated. A multi-response method has been developed for the analysis of conventional molecular dynamics (MD) simulations of droplets wettability. The contact angle and indicators of the quality of the computations are tracked as a function of the data sets analyzed over time. This method of analysis allows accurate calculations of the contact angle obtained from the MD simulations. Analytical models were also developed for the calculation of the work of adhesion using the mean-field theory, accounting for the interfacial entropy changes. A calibration method is proposed to providemore » better predictions of the respective contact angles under different solid-liquid interaction potentials. Estimations of the binding energy between a water monomer and graphite match those previously reported. In addition, a breakdown in the relationship between the binding energy and the contact angle was observed. The macroscopic contact angles obtained from the MD simulations were found to match those predicted by the mean-field model for graphite under different wettability conditions, as well as the contact angles of Si(100) and Si(111) surfaces. Finally, an assessment of the effect of the Lennard-Jones cutoff radius was conducted to provide guidelines for future comparisons between numerical simulations and analytical models of wettability.« less

Preparation of superhydrophobic glass fiber and interfacially reinforced glass fiber/epoxy composites by grafting polysiloxane nanowires

NASA Astrophysics Data System (ADS)

Lv, Junwei; Wang, Bin; Ma, Qi; Li, Mengyao; Wang, Wenjing; Lu, Gaotaihang; Li, Hui; Zhao, Chunxia

2018-04-01

Ethyltrichlorosilane used as precursor reacted with glass fiber (GF) surface. Then polysiloxane was functionalized onto GF surface to improve GF’s hydrophobicity and interfacial properties of GF reinforced composites. Fourier transform infrared spectroscopy (FTIR) confirmed the successful grafting of polysiloxane onto GF’s surface. Energy dispersive spectroscopy (EDS) characterized the variation of chemical composition of GF surface. Scanning electron microscopy (SEM) images showed that the polysiloxane was grafted onto GF’s surface uniformly and the surface roughness of GF was enhanced obviously. Static contact angle analysis (SCA) revealed the significant improvement of surface hydrophobicity. Compared with the original GF composites, the interfacial shear strength (IFSS) increased by 36.52%. Meanwhile, we discovered a facile way to accomplish the experiment.

[Line scanning analysis of white porcelain from Gong Kiln in early Tang dynasty by energy disperse X-ray fluorescence].

PubMed

Ling, Xue; Mao, Zhen-wei; Feng, Min; Hu, Yao-wu; Wang, Chang-sui; Liu, Hong-miao

2005-07-01

Gong kiln, for its long porcelain-firing history, was one of three representative white porcelain kilns in northern China. In order to improve the quality and whiteness of white porcelain, a decorating layer or cosmetic earth was laid on the body surface in Gong kiln during early Tang dynasty, which was able to blot out rough surface and weaken the influence of fuscous body upon surface color. In this paper the main chemical composition of the white porcelain's profile was analyzed by using energy disperse X-Ray fluorescence. The result showed that different materials were used as cosmetic earth during early Tang dynasty, in accordance with the phenomenon under optical microscope. In addition, the glaze belongs to calcium glaze in which plant ash was added.

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

PubMed

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

2016-11-01

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

Vibrational and theoretical study of selected diacetylenes.

PubMed

Roman, Maciej; Baranska, Malgorzata

2013-11-01

Six commonly used disubstituted diacetylenes with short side-chains (RCCCCR, where R=CH2OH, CH2OPh, C(CH3)2OH, C(CH3)3, Si(CH3)3, and Ph) were analyzed using vibrational spectroscopy and quantum-chemical calculations to shed new light on structural and spectroscopic properties of these compounds. Prior to that the conformational analysis of diacetylenes was performed to search the Potential Energy Surface for low-energy minima. Theoretical investigations were followed by the potential energy distribution (PED) analysis to gain deeper insight into FT-Raman and FT-IR spectra that, in some cases, were recorded for the first time for the studied compounds. The analysis was focused mainly on spectral features of the diacetylene system sensitive to the substitution. Shifts of the characteristic bands and changes in bond lengths were observed when changing the substituent. Furthermore, Fermi resonance was observed in the vibrational spectra of some diacetylenes. FT-IR spectra were measured by using two methods, i.e. transmission (with KBr substrate) and Attenuated Total Reflection (ATR), showing the latter adequate and fast tool for IR measurements of diacetylenes. Additionally, Surface Enhanced Raman Spectroscopy (SERS) was applied for phenyl derivative for the first time to study its interaction with metallic nanoparticles that seems to be perpendicular. Copyright © 2013 Elsevier B.V. All rights reserved.

Spectroscopic and quantum chemical analysis of a natural product - Hayatin hydrochloride

NASA Astrophysics Data System (ADS)

Mishra, Rashmi; Srivastava, Anubha; Tandon, Poonam; Jain, Sudha

2015-08-01

Majority of drugs in use today are natural products, natural product mimics or semi synthetic derivatives. Therefore in recent times, focus on plant research has increased all over the world and large body of evidence has been collected to show immense potential of medicinal plants used in various traditional systems. Therefore, in the present communication to aid that research, structural and spectroscopic analysis of a natural product, an alkaloid Hayatin hydrochloride was performed. Both ab initio Hartree-Fock and density functional theory employing B3LYP with complete relaxation in the potential energy surface using 6-311G (d,p) basis set were used for the calculations. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR and micro-Raman spectra. The complete assignments were performed on the basis of potential energy distribution. The structure-activity relationship has also been interpreted by mapping electrostatic potential surface, which are valuable information for the quality control of medicines and drug-receptor interactions. Electronic properties have been analysed employing TD-DFT for both gaseous and solvent phase. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

Nanocrystalline copper films are never flat.

PubMed

Zhang, Xiaopu; Han, Jian; Plombon, John J; Sutton, Adrian P; Srolovitz, David J; Boland, John J

2017-07-28

We used scanning tunneling microscopy to study low-angle grain boundaries at the surface of nearly planar copper nanocrystalline (111) films. The presence of grain boundaries and their emergence at the film surface create valleys composed of dissociated edge dislocations and ridges where partial dislocations have recombined. Geometric analysis and simulations indicated that valleys and ridges were created by an out-of-plane grain rotation driven by reduction of grain boundary energy. These results suggest that in general, it is impossible to form flat two-dimensional nanocrystalline films of copper and other metals exhibiting small stacking fault energies and/or large elastic anisotropy, which induce a large anisotropy in the dislocation-line energy. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Experimental and numerical investigations of the impingement of an oblique liquid jet onto a superhydrophobic surface: energy transformation

NASA Astrophysics Data System (ADS)

Kibar, Ali

2016-02-01

This study presents the theory of impinging an oblique liquid jet onto a vertical superhydrophobic surface based on both experimental and numerical results. A Brassica oleracea leaf with a 160° apparent contact angle was used for the superhydrophobic surface. Distilled water was sent onto the vertical superhydrophobic surface in the range of 1750-3050 Reynolds number, with an inclination angle of 20°-40°, using a circular glass tube with a 1.75 mm inner diameter. The impinging liquid jet spread onto the surface governed by the inertia of the liquid and then reflected off the superhydrophobic surface due to the surface energy of the spreading liquid. Two different energy approaches, which have time-scale and per-unit length, were performed to determine transformation of the energy. The kinetic energy of the impinging liquid jet was transformed into the surface energy with an increasing interfacial surface area between the liquid and air during spreading. Afterwards, this surface energy of the spreading liquid was transformed into the reflection kinetic energy.

Enhanced initial protein adsorption on engineered nanostructured cubic zirconia.

PubMed

Sabirianov, R F; Rubinstein, A; Namavar, F

2011-04-14

Motivated by experimentally-observed biocompatibility enhancement of nanoengineered cubic zirconia (ZrO(2)) coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one known structural fragment of the adhesive protein (fibronectin) on the corresponding surface. We constructed an atomistic model of the ZrO(2) nano-hillock of 3-fold symmetry based on Atom Force Microscopy and Transmission Electron Microscopy images. First principle quantum mechanical calculations show a substantial variation of electrostatic potential at the hillock due to the presence of surface features such as edges and vertexes. Using an implemented Monte Carlo simulated annealing method, we found the orientation of the immobilized protein on the ZrO(2) surface and the contribution of the amino acid residues from the protein sequence to the adsorption energy. Accounting for the variation of the dielectric permittivity at the protein-implant interface, we used a model distance-dependent dielectric function to describe the inter-atom electrostatic interactions in the adsorption potential. We found that the initial immobilization of the rigid protein fragment on the nanostructured pyramidal ZrO(2) surface is achieved with a magnitude of adsorption energy larger than that of the protein on the smooth (atomically flat) surface. The strong attractive electrostatic interactions are a major contributing factor in the enhanced adsorption at the nanostructured surface. In the case of adsorption on the flat, uncharged surface this factor is negligible. We show that the best electrostatic and steric fit of the protein to the inorganic surface corresponds to a minimum of the adsorption energy determined by the non-covalent interactions.

In vitro rapid intraoral adjustment of porcelain prostheses using a high-speed dental handpiece.

PubMed

Song, Xiao-Fei; Yin, Ling; Han, Yi-Gang; Wang, Hui

2008-03-01

In vitro rapid intraoral adjustment of porcelain prostheses was conducted using a high-speed dental handpiece and diamond bur. The adjustment process was characterized by measurement of removal forces and energy, with scanning electron microscopic (SEM) observation of porcelain debris, surfaces and subsurface damage produced as a function of operational feed rate. Finite element analysis (FEA) was applied to evaluate subsurface stress distributions and degrees of subsurface damage. The results show that an increase in feed rate resulted in increases in both tangential and normal forces (analysis of variance (ANOVA), P<0.01). When the feed rate approached the highest rate of 60mm min(-1) at a fixed depth of cut of 100microm, the tangential force was nearly seven times that at the lowest feed rate of 15mm min(-1). Consequently, the specific removal energy increased significantly (ANOVA, P<0.01), and the maximum depth of subsurface damage obtained was approximately 110 and 120microm at the highest feed rate of 60mm min(-1) using SEM and FEA, respectively. The topographies of both the adjusted porcelain surfaces and the debris demonstrate microscopically that porcelain was removed via brittle fracture and plastic deformation. Clinicians must be cautious when pursuing rapid dental adjustments, because high operational energy, larger forces and severe surface and subsurface damage can be induced.

Backscattered energetic neutral atoms from the Moon in the Earth's plasma sheet observed by Chandarayaan-1/Sub-keV Atom Reflecting Analyzer instrument

NASA Astrophysics Data System (ADS)

Harada, Yuki; Futaana, Yoshifumi; Barabash, Stas; Wieser, Martin; Wurz, Peter; Bhardwaj, Anil; Asamura, Kazushi; Saito, Yoshifumi; Yokota, Shoichiro; Tsunakawa, Hideo; Machida, Shinobu

2014-05-01

We present the observations of energetic neutral atoms (ENAs) produced at the lunar surface in the Earth's magnetotail. When the Moon was located in the terrestrial plasma sheet, Chandrayaan-1 Energetic Neutrals Analyzer (CENA) detected hydrogen ENAs from the Moon. Analysis of the data from CENA together with the Solar Wind Monitor (SWIM) onboard Chandrayaan-1 reveals the characteristic energy of the observed ENA energy spectrum (the e-folding energy of the distribution function) ˜100 eV and the ENA backscattering ratio (defined as the ratio of upward ENA flux to downward proton flux) <˜0.1. These characteristics are similar to those of the backscattered ENAs in the solar wind, suggesting that CENA detected plasma sheet particles backscattered as ENAs from the lunar surface. The observed ENA backscattering ratio in the plasma sheet exhibits no significant difference in the Southern Hemisphere, where a large and strong magnetized region exists, compared with that in the Northern Hemisphere. This is contrary to the CENA observations in the solar wind, when the backscattering ratio drops by ˜50% in the Southern Hemisphere. Our analysis and test particle simulations suggest that magnetic shielding of the lunar surface in the plasma sheet is less effective than in the solar wind due to the broad velocity distributions of the plasma sheet protons.

Effect of thickness on surface morphology, optical and humidity sensing properties of RF magnetron sputtered CCTO thin films

NASA Astrophysics Data System (ADS)

Ahmadipour, Mohsen; Ain, Mohd Fadzil; Ahmad, Zainal Arifin

2016-11-01

In this study, calcium copper titanate (CCTO) thin films were deposited on ITO substrates successfully by radio frequency (RF) magnetron sputtering method in argon atmosphere. The CCTO thin films present a polycrystalline, uniform and porous structure. The surface morphology, optical and humidity sensing properties of the synthesized CCTO thin films have been studied by X-ray diffraction (XRD), atomic force microscopy (AFM), field emission scanning electron microscopy (FESEM), energy-dispersive X-ray spectroscopy (EDX), UV-vis spectrophotometer and current-voltage (I-V) analysis. XRD and AFM confirmed that the intensity of peaks and pore size of CCTO thin films were enhanced by increasing the thin films. Tauc plot method was adopted to estimate the optical band gaps. The surface structure and energy band gaps of the deposited films were affected by film thickness. Energy band gap of the layers were 3.76 eV, 3.68 eV and 3.5 eV for 200 nm, 400 nm, and 600 nm CCTO thin films layer, respectively. The humidity sensing properties were measured by using direct current (DC) analysis method. The response times were 12 s, 22 s, and 35 s while the recovery times were 500 s, 600 s, and 650 s for 200 nm, 400 nm, and 600 nm CCTO thin films, respectively at humidity range of 30-90% relative humidity (RH).

Optical monitoring of proteins at solid interfaces

NASA Astrophysics Data System (ADS)

Dunne, G.; McDonnell, L.; Miller, R.; McMillan, N. D.; O'Rourke, B.; Mitchell, C. I.

2005-06-01

The adsorption properties of polymers are of great importance for implant studies. A better understanding of these properties can lead to improved implant materials. In this study the surface energy of different polymers was derived from contact angle measurements taken using profile analysis tensiometry (PAT) of sessile drops of water. The contact angles were measured for advancing and receding water drops on polished polymer surfaces and also on polymer surfaces modified by adsorbing protein to the surface prior to analysis of the sessile drop. The protein used was bovine serum albumin (BSA) and the surfaces were poly-methylmethacrylate (PMMA), poly-ether-ether-ketone (PEEK) and stainless steel. The polymer surfaces were also studied using atomic force microscopy (AFM). Images of the surfaces were taken in different states: rough, smooth and with albumin adsorbed. As a method to identify the proteins on the surface easier, anti-albumin antibodies with 30nm nano gold particles attached were adsorbed to the albumin on the surfaces. Using nano gold particles made the imaging more straightforward and thus made identification of the protein on the surface easier. The results from this work show the differing hydrophobicities of polymer surfaces under different conditions and a new nanotechnological method of protein identification.

Characteristics of organic soil in black spruce forests: implications for the application of land surface and ecosystem models in cold regions

Treesearch

Shuhua Yi; Kristen Manies; Jennifer Harden; David McGuire

2009-01-01

Soil organic layers (OL) play an important role in land-atmosphere exchanges of water, energy and carbon in cold environments. The proper implementation of OL in land surface and ecosystem models is important for predicting dynamic responses to climate warming. Based on the analysis of OL samples of black spruce (Picea mariana), we recommend that...

Quantifying Systemic Efficiency using Exergy and Energy Analysis for Ground Source Heat Pumps: Domestic Space Conditioning and Water Heating Applications.

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

Ally, Moonis Raza; Baxter, Van D; Gehl, Anthony C

Although air temperatures over land surfaces show wide seasonal and daily variations, the ground, approximately 10 meters below the earth s surface, remains relatively stable in temperature thereby serving as an energy source or sink. Ground source heat pumps can heat, cool, and supply homes with hot water efficiently by utilizing the earth s renewable and essentially inexhaustible energy resources, saving fossil fuels, reducing greenhouse gas emissions, and lowering the environmental footprint. In this paper, evidence is shown that ground source heat pumps can provide up to 79%-87% of domestic hot water energy needs, and up to 77% of spacemore » heating needs with the ground s thermal energy resources. The case refers to a 12-month study conducted at a 253 m2 research house located in Oak Ridge, Tennessee, 36.01 N 84.26 W in a mixed-humid climate with HDD of 2218 C-days and CDD of 723 C-days under simulated occupancy conditions. A single 94.5m vertical bore interfaced the heat pump with the ground. The research shows that this technology is capable of achieving US DOE targets of 25 % and 35% energy savings in HVAC, and in water heating, respectively by 2030. It is also a viable technology to meet greenhouse gas target emissions under the IECC 2012 Standard, as well as the European Union (EU) 2020 targets of using renewable energy resources. The paper quantifies systemic efficiencies using Exergy analysis of the major components, clearly pointing areas for further improvement.« less

Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.

PubMed

Monge-Palacios, M; Rangel, C; Espinosa-Garcia, J

2013-02-28

A full-dimensional analytical potential energy surface (PES) for the OH + NH3 → H2O + NH2 gas-phase reaction was developed based exclusively on high-level ab initio calculations. This reaction presents a very complicated shape with wells along the reaction path. Using a wide spectrum of properties of the reactive system (equilibrium geometries, vibrational frequencies, and relative energies of the stationary points, topology of the reaction path, and points on the reaction swath) as reference, the resulting analytical PES reproduces reasonably well the input ab initio information obtained at the coupled-cluster single double triple (CCSD(T)) = FULL/aug-cc-pVTZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical PES we perform an extensive kinetics study using variational transition-state theory with semiclassical transmission coefficients over a wide temperature range, 200-2000 K. The forward rate constants reproduce the experimental measurements, while the reverse ones are slightly underestimated. However, the detailed analysis of the experimental equilibrium constants (from which the reverse rate constants are obtained) permits us to conclude that the experimental reverse rate constants must be re-evaluated. Another severe test of the new surface is the analysis of the kinetic isotope effects (KIEs), which were not included in the fitting procedure. The KIEs reproduce the values obtained from ab initio calculations in the common temperature range, although unfortunately no experimental information is available for comparison.

Density functional analysis of fluorite-structured (Ce, Zr)O 2/CeO 2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O 2/CeO 2 interfaces: Implications for catalysis and energy applications

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

Weck, Philippe F.; Juan, Pierre -Alexandre; Dingreville, Remi

The structures and properties of Ce 1–xZr xO 2 (x = 0–1) solid solutions, selected Ce 1–xZr xO 2 surfaces, and Ce 1–xZr xO 2/CeO 2 interfaces were computed within the framework of density functional theory corrected for strong electron correlation (DFT+ U). The calculated Debye temperature increases steadily with Zr content in (Ce, Zr)O 2 phases, indicating a significant rise in microhardness from CeO 2 to ZrO 2, without appreciable loss in ductility as the interfacial stoichiometry changes. Surface energy calculations for the low-index CeO 2(111) and (110) surfaces show limited sensitivity to strong 4f-electron correlation. The fracture energymore » of Ce 1–xZr xO 2(111)/CeO 2(111) increases markedly with Zr content, with a significant decrease in energy for thicker Ce 1–xZr xO 2 films. These findings suggest the crucial role of Zr acting as a binder at the Ce 1–xZr xO 2/CeO 2 interfaces, due to the more covalent character of Zr–O bonds compared to Ce–O. Finally, the impact of surface relaxation upon interface cracking was assessed and found to reach a maximum for Ce 0.25Zr 0.75O 2/CeO 2 interfaces.« less

Fractography and Mechanical Properties of Urethane Dimethacrylate Dental Composites Reinforced with Glass Nanoparticles.

PubMed

M, Monfared; Me, Bahrololoom

2016-12-01

Dental resin composites are becoming prevalent in restorative dentistry and have almost replaced amalgam nowadays. Consequently, their mechanical properties and durability are critical. The aim of this study was to produce Pyrex glass nano-particles by wet milling process and use them as reinforcement in dental resins for anterior restorations and then examination of fractographic properties of these composites. The glass nano-particles were achieved via wet milling. The surface of the particles was modified with 3-(Trimethoxysilyl) propyl methacrylate (γ-MPTMS) silane in order to improve their surface. Fourier transform infra-red (FTIR) analysis showed that the silane groups provided double bonds to the surface of the particles and prevented agglomeration. Then, the composite resins were made with different weight percentages of Pyrex glass. The mechanical properties of samples flexural test were evaluated. The required energy for fracture of the specimens was achieved via this test. The fracture surfaces of the samples were analyzed using a scanning electron microscope (SEM) in order to explain the mechanisms of fracture. The results and analysis showed that increasing the glass nano-particles mass fraction had a great effect on mechanical properties of the composites due to the mechanisms of crack propagation and crack deflection as well as preventing void formation. The effective energy dissipation mechanisms such as crack pinning and deflection, was observed in SEM micrographs. Void formation in the low filler content composite is one of the mechanisms to decrease the energy required for fracture of these composites and eventually weaken them.

Fractography and Mechanical Properties of Urethane Dimethacrylate Dental Composites Reinforced with Glass Nanoparticles

PubMed Central

M*, Monfared; ME, Bahrololoom

2016-01-01

Statement of Problem: Dental resin composites are becoming prevalent in restorative dentistry and have almost replaced amalgam nowadays. Consequently, their mechanical properties and durability are critical. Objectives: The aim of this study was to produce Pyrex glass nano-particles by wet milling process and use them as reinforcement in dental resins for anterior restorations and then examination of fractographic properties of these composites. Materials and Methods: The glass nano-particles were achieved via wet milling. The surface of the particles was modified with 3-(Trimethoxysilyl) propyl methacrylate (γ-MPTMS) silane in order to improve their surface. Fourier transform infra-red (FTIR) analysis showed that the silane groups provided double bonds to the surface of the particles and prevented agglomeration. Then, the composite resins were made with different weight percentages of Pyrex glass. The mechanical properties of samples flexural test were evaluated. The required energy for fracture of the specimens was achieved via this test. The fracture surfaces of the samples were analyzed using a scanning electron microscope (SEM) in order to explain the mechanisms of fracture. Results: The results and analysis showed that increasing the glass nano-particles mass fraction had a great effect on mechanical properties of the composites due to the mechanisms of crack propagation and crack deflection as well as preventing void formation. The effective energy dissipation mechanisms such as crack pinning and deflection, was observed in SEM micrographs. Conclusions: Void formation in the low filler content composite is one of the mechanisms to decrease the energy required for fracture of these composites and eventually weaken them. PMID:28959761

Density functional analysis of fluorite-structured (Ce, Zr)O 2/CeO 2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O 2/CeO 2 interfaces: Implications for catalysis and energy applications

DOE PAGES

Weck, Philippe F.; Juan, Pierre -Alexandre; Dingreville, Remi; ...

2017-06-21

The structures and properties of Ce 1–xZr xO 2 (x = 0–1) solid solutions, selected Ce 1–xZr xO 2 surfaces, and Ce 1–xZr xO 2/CeO 2 interfaces were computed within the framework of density functional theory corrected for strong electron correlation (DFT+ U). The calculated Debye temperature increases steadily with Zr content in (Ce, Zr)O 2 phases, indicating a significant rise in microhardness from CeO 2 to ZrO 2, without appreciable loss in ductility as the interfacial stoichiometry changes. Surface energy calculations for the low-index CeO 2(111) and (110) surfaces show limited sensitivity to strong 4f-electron correlation. The fracture energymore » of Ce 1–xZr xO 2(111)/CeO 2(111) increases markedly with Zr content, with a significant decrease in energy for thicker Ce 1–xZr xO 2 films. These findings suggest the crucial role of Zr acting as a binder at the Ce 1–xZr xO 2/CeO 2 interfaces, due to the more covalent character of Zr–O bonds compared to Ce–O. Finally, the impact of surface relaxation upon interface cracking was assessed and found to reach a maximum for Ce 0.25Zr 0.75O 2/CeO 2 interfaces.« less

Surface characterization in composite and titanium bonding: Carbon fiber surface treatments for improved adhesion to thermoplastic polymers

NASA Technical Reports Server (NTRS)

Devilbiss, T. A.; Wightman, J. P.

1987-01-01

The effect of anodization in NaOH, H2SO4, and amine salts on the surface chemistry of carbon fibers was examined by X-ray photoelectron spectroscopy (XPS). The surfaces of carbon fibers after anodization in NaOH and H2SO4 were examined by scanning transmission electron microscopy (STEM), angular dependent XPS, UV absorption spectroscopy of the anodization bath, secondary ion mass spectrometry, and polar/dispersive surface energy analysis. Hercules AS-4, Dexter Hysol XAS, and Union Carbide T-300 fibers were examined by STEM, angular dependent XPS, and breaking strength measurement before and after commercial surface treatment. Oxygen and nitrogen were added to the fiber surfaces by anodization in amine salts. Analysis of the plasmon peak in the carbon 1s signal indicated that H2SO4 anodization affected the morphological structure of the carbon fiber surface. The work of adhesion of carbon fibers to thermoplastic resins was calculated using the geometric mean relationship. A correlation was observed between the dispersive component of the work of adhesion and the interfacial adhesion.

Study of Surface Wettability Change of Unconsolidated Sand Using Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Thermogravimetric Analysis.

PubMed

Gómora-Herrera, Diana; Navarrete Bolaños, Juan; Lijanova, Irina V; Olivares-Xometl, Octavio; Likhanova, Natalya V

2018-04-01

The effects exerted by the adsorption of vapors of a non-polar compound (deuterated benzene) and a polar compound (water) on the surface of Ottawa sand and a sample of reservoir sand (Channel), which was previously impregnated with silicon oil or two kinds of surfactants, (2-hydroxyethyl) trimethylammonium oleate (HETAO) and (2-hydroxyethyl)trimethylammonium azelate (HETAA), were studied by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and thermogravimetric analysis (TGA). The surface chemistry of the sandstone rocks was elucidated by X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDX). Terminal surface groups such as hydroxyls can strongly adsorb molecules that interact with these surface groups (surfactants), resulting in a wettability change. The wettability change effect suffered by the surface after treating it with surfactants was possible to be detected by the DRIFTS technique, wherein it was observed that the surface became more hydrophobic after being treated with silicon oil and HETAO; the surface became more hydrophilic after treating it with HETAA.

In situ REM and ex situ SPM studies of silicon (111) surface

NASA Astrophysics Data System (ADS)

Aseev, A. L.; Kosolobov, S. S.; Latyshev, A. V.; Song, Se Ahn; Saranin, A. A.; Zotov, A. V.; Lifshits, V. G.

2005-09-01

Combination of experimental methods, including ultrahigh vacuum in situ reflection electron microscopy, scanning tunnelling microscopy and atomic force microscopy, has been applied for analysis of surface structure and dynamic processes on silicon (111) surfaces during sublimation, rapid temperature cooling, oxygen reactions and metal-silicon surface phase formation. From analysis of triangular negative islands, 0.08 nm in depth, which were forming during quenching, it was deduced the effective activation energy of the island generation is equalled to 0.35 eV and made conclusion that the (1 × 1) (7 × 7) phase transition on Si(111) assumes to be responsible for the negative island nucleation. On the base of the in situ REM study, the dependence of step motion, initiated by surface vacancies generation during oxygen-silicon interaction, on the terrace width was measured. Peculiarities of the initial stages of silicon surface oxidation at low pressures were considered. From precision measurements, the top silicon atom density was determined for the metal-silicon surface phase formed during Na, Ca, Mg and Ag deposition on clean silicon (111) surface.

Land Management Panel: Army’s Net Zero Installation Initiative

DTIC Science & Technology

2012-05-24

same watershed so not to deplete the groundwater and surface water resources of that region in quantity or quality.  A Net Zero WASTE Installation...0.15 0.2 0.25 Assistant Secretary of the Army (Installations, Energy & Environment) Net Zero Waste A Net Zero WASTE Installation reduces, reuses...Net Zero Waste Strategy 17 Assistant Secretary of the Army (Installations, Energy & Environment) Waste Roadmaps Material flow analysis

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

NASA Technical Reports Server (NTRS)

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

1981-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

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.