Science.gov

Sample records for absolute surface energies

  1. Absolute surface energy for zincblende semiconductors

    NASA Astrophysics Data System (ADS)

    Zhang, S. B.; Wei, Su-Huai

    2003-03-01

    Recent advance in nanosciences requires the determination of surface (or facet) energy of semiconductors, which is often difficult due to the polar nature of some of the most important surfaces such as the (111)A/(111)B surfaces. Several approaches have been developed in the past [1-3] to deal with the problem but an unambiguous division of the polar surface energies is yet to come [2]. Here we show that an accurate division is indeed possible for the zincblende semiconductors and will present the results for GaAs, ZnSe, and CuInSe2 [4], respectively. A general trend emerges, relating the absolute surface energy to the ionicity of the bulk materials. [1] N. Chetty and R. M. Martin, Phys. Rev. B 45, 6074 (1992). [2] N. Moll, et al., Phys. Rev. B 54, 8844 (1996). [3] S. Mankefors, Phys. Rev. B 59, 13151 (1999). [4] S. B. Zhang and S.-H. Wei, Phys. Rev. B 65, 081402 (2002).

  2. Absolute surface energies, fracture toughness, and cracking in nitrides

    NASA Astrophysics Data System (ADS)

    Dreyer, Cyrus E.; Janotti, Anderson; van de Walle, Chris G.

    2014-03-01

    Growth of high quality single crystals and epitaxial layers of GaN is critical for producing high-efficiency optoelectronic and power electronic devices. One of the fundamental material properties that govern growth of single crystals is the absolute surface energy of the crystallographic planes. Knowledge of these energies is required to understand and optimize growth rates of different facets in GaN, and provide fracture toughnesses for brittle fracture. By means of hybrid functional calculations, we have determined absolute surface energies for the non-polar {11-20} a and {10-10} m planes, and approximated values for polar (0001) + c and (000-1) - c planes in wurtzite GaN. For all surfaces, we consider low-energy bare and hydrogenated reconstructions under a variety of conditions relevant to experimental growth techniques. We find that the energies of the m and a planes are similar, and constant over the range of conditions studied. In contrast, the energies of the polar planes are strongly condition dependent. Even so, we find that the + c polar plane is systematically lower in energy than the - c plane. We have used our surface energies to determine brittle fracture toughnesses in AlN and GaN, as well as the critical thickness for cracking of AlGaN on GaN.

  3. Absolute determination of inelastic mean-free paths and surface excitation parameters by absolute reflection electron energy loss spectrum analysis

    NASA Astrophysics Data System (ADS)

    Nagatomi, T.; Goto, K.

    2005-11-01

    An analytical approach was proposed for simultaneously determining an inelastic mean-free path (IMFP) and a surface excitation parameter (SEP) with absolute units by the analysis of an absolute experimental reflection electron energy loss spectrum. The IMFPs and SEPs in Ni were deduced for electrons of 300 to 3000 eV. The obtained IMFPs were in good agreement with those calculated using the TPP-2M equation. The Chen-type empirical formula was proposed for determining the SEP. The results confirmed the applicability of the present approach for determining the IMFP and SEP for medium-energy electrons.

  4. Absolute surface energy calculations of Wurtzite (0001)/(000-1): a study of ZnO and GaN

    NASA Astrophysics Data System (ADS)

    Zhang, Jingzhao; Zhang, Yiou; Tse, Kinfai; Deng, Bei; Xu, Hu; Zhu, Junyi

    The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the intrinsic difficulty of calculating dangling bond energy of asymmetrically bonded surface atoms. We used a pseudo-hydrogen passivation method to estimate the dangling bond energy and calculate the polar surfaces of ZnO and GaN. The calculations were based on the pseudo chemical potentials obtained from a set of tetrahedral clusters or simple pseudo-molecules, using density functional theory approaches, for both GGA and HSE. And the surface energies of (0001)/(000-1) surfaces of wurtzite ZnO and GaN we obtained showed relatively high self-consistencies. A wedge structure calculation with a new bottom surface passivation scheme of group I and group VII elements was also proposed and performed to show converged absolute surface energy of wurtzite ZnO polar surfaces. Part of the computing resources was provided by the High Performance Cluster Computing Centre, Hong Kong Baptist University. This work was supported by the start-up funding and direct Grant with the Project code of 4053134 at CUHK.

  5. Pseudo-Hydrogen Passivation: A Novel Way to Calculate Absolute Surface Energy of Zinc Blende (111)/(͞1 ͞1 ͞1) Surface

    NASA Astrophysics Data System (ADS)

    Zhang, Yiou; Zhang, Jingzhao; Tse, Kinfai; Wong, Lun; Chan, Chunkai; Deng, Bei; Zhu, Junyi

    2016-02-01

    Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111)/ surfaces energies of Si, GaP, GaAs, and ZnS with high self-consistency. This method quantitatively confirms that surface energy is determined by the number and the energy of dangling bonds of surface atoms. Our findings may greatly enhance the basic understandings of different surfaces and lead to novel strategies in the crystal growth.

  6. Pseudo-Hydrogen Passivation: A Novel Way to Calculate Absolute Surface Energy of Zinc Blende (111)/(¯1 ¯1 ¯1) Surface

    PubMed Central

    Zhang, Yiou; Zhang, Jingzhao; Tse, Kinfai; Wong, Lun; Chan, Chunkai; Deng, Bei; Zhu, Junyi

    2016-01-01

    Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111)/ surfaces energies of Si, GaP, GaAs, and ZnS with high self-consistency. This method quantitatively confirms that surface energy is determined by the number and the energy of dangling bonds of surface atoms. Our findings may greatly enhance the basic understandings of different surfaces and lead to novel strategies in the crystal growth. PMID:26831640

  7. Inelastic mean-free paths and surface excitation parameters by absolute reflection electron-energy loss measurements

    NASA Astrophysics Data System (ADS)

    Nagatomi, T.; Goto, K.

    2007-06-01

    An analytical approach is proposed for simultaneously determining the inelastic mean-free path (IMFP), the surface excitation parameter (SEP), and the differential SEP (DSEP) in absolute units from an absolute reflection electron energy loss spectroscopy (REELS) spectrum under the assumption that the normalized differential inelastic mean-free path for bulk excitations and the elastic scattering cross section are known. This approach was applied to an analysis of REELS spectra for Ni, and the IMFP, SEP, and DSEP in Ni for 300-3000eV electrons were determined. The resulting IMFPs showed good agreement with those calculated using the TPP-2M predictive equations and with those calculated from optical data. The deduced DSEPs show a reasonable agreement with those theoretically predicted. The obtained SEPs were compared with those calculated using several predictive equations. The present SEP results agreed well with the Chen formula with a material parameter proposed for Ni. The present approach has high potential for the experimental determination of IMFPs, SEPs, and DSEPs in absolute units.

  8. Redetermining CEBAF's Absolute Energy

    NASA Astrophysics Data System (ADS)

    Su, Tong; Jlab Marathon Collaboration

    2015-04-01

    With the upgrade of the Jefferson Lab accelerator (CEBAF) from 6 GeV max energy to 12 GeV, all the dipole magnets in the machine were refurbished. Most of them were switched from open c-shaped to closed h-shaped by adding extra iron. With these upgraded magnets, the energy calibration of the accelerator needed to be redetermined. We will show how an extra external dipole, which is run in series with those in the machine, helps us cross check the current in the magnets as well as precisely map out the integral field for any machine setting. Using knowledge of the relative performance of the dipoles as well as the bend angle into the Hall, has allowed us to already determine a 4th pass 7 GeV beam to better than 7 MeV. In the future, we will use g-2 spin precession as a second independent energy determination. This work is supported by Kent State University, NSF Grant PHY-1405814, and DOE Contract DE-AC05-06OR23177 (JLab).

  9. Tetrahedral cluster and pseudo molecule: New approaches to Calculate Absolute Surface Energy of Zinc Blende (111)/(-1-1-1) Surface

    NASA Astrophysics Data System (ADS)

    Zhang, Yiou; Zhang, Jingzhao; Tse, Kinfai; Wong, Lun; Chan, Chunkai; Deng, Bei; Zhu, Junyi

    Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111)/(-1-1-1) surfaces energies of Si, GaP, GaAs, and ZnS with high self-consistency. Our findings may greatly enhance the basic understandings of different surfaces and lead to novel strategies in the crystal growth. We would like to thank Su-huai Wei for helpful discussions. Computing resources were provided by the High Performance Cluster Computing Centre, Hong Kong Baptist University. This work was supported by the start-up funding and direct Grant with the Project.

  10. New approaches for calculating absolute surface energies of wurtzite (0001)/(000 1 ¯ ): A study of ZnO and GaN

    NASA Astrophysics Data System (ADS)

    Zhang, Jingzhao; Zhang, Yiou; Tse, Kinfai; Deng, Bei; Xu, Hu; Zhu, Junyi

    2016-05-01

    The accurate absolute surface energies of (0001)/(000 1 ¯ ) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the intrinsic difficulty of calculating the dangling bond energy of asymmetrically bonded surface atoms. In this study, we used a pseudo-hydrogen passivation method to estimate the dangling bond energy and calculate the polar surfaces of ZnO and GaN. The calculations were based on the pseudo chemical potentials obtained from a set of tetrahedral clusters or simple pseudo-molecules, using density functional theory approaches. The surface energies of (0001)/(000 1 ¯ ) surfaces of wurtzite ZnO and GaN that we obtained showed relatively high self-consistencies. A wedge structure calculation with a new bottom surface passivation scheme of group-I and group-VII elements was also proposed and performed to show converged absolute surface energy of wurtzite ZnO polar surfaces, and these results were also compared with the above method. The calculated results generally show that the surface energies of GaN are higher than those of ZnO, suggesting that ZnO tends to wet the GaN substrate, while GaN is unlikely to wet ZnO. Therefore, it will be challenging to grow high quality GaN thin films on ZnO substrates; however, high quality ZnO thin film on GaN substrate would be possible. These calculations and comparisons may provide important insights into crystal growth of the above materials, thereby leading to significant performance enhancements in semiconductor devices.

  11. Absolute optical surface measurement with deflectometry

    NASA Astrophysics Data System (ADS)

    Li, Wansong; Sandner, Marc; Gesierich, Achim; Burke, Jan

    Deflectometry utilises the deformation and displacement of a sample pattern after reflection from a test surface to infer the surface slopes. Differentiation of the measurement data leads to a curvature map, which is very useful for surface quality checks with sensitivity down to the nanometre range. Integration of the data allows reconstruction of the absolute surface shape, but the procedure is very error-prone because systematic errors may add up to large shape deviations. In addition, there are infinitely many combinations for slope and object distance that satisfy a given observation. One solution for this ambiguity is to include information on the object's distance. It must be known very accurately. Two laser pointers can be used for positioning the object, and we also show how a confocal chromatic distance sensor can be used to define a reference point on a smooth surface from which the integration can be started. The used integration algorithm works without symmetry constraints and is therefore suitable for free-form surfaces as well. Unlike null testing, deflectometry also determines radius of curvature (ROC) or focal lengths as a direct result of the 3D surface reconstruction. This is shown by the example of a 200 mm diameter telescope mirror, whose ROC measurements by coordinate measurement machine and deflectometry coincide to within 0.27 mm (or a sag error of 1.3μm). By the example of a diamond-turned off-axis parabolic mirror, we demonstrate that the figure measurement uncertainty comes close to a well-calibrated Fizeau interferometer.

  12. Absolute surface metrology by rotational averaging in oblique incidence interferometry.

    PubMed

    Lin, Weihao; He, Yumei; Song, Li; Luo, Hongxin; Wang, Jie

    2014-06-01

    A modified method for measuring the absolute figure of a large optical flat surface in synchrotron radiation by a small aperture interferometer is presented. The method consists of two procedures: the first step is oblique incidence measurement; the second is multiple rotating measurements. This simple method is described in terms of functions that are symmetric or antisymmetric with respect to reflections at the vertical axis. Absolute deviations of a large flat surface could be obtained when mirror antisymmetric errors are removed by N-position rotational averaging. Formulas are derived for measuring the absolute surface errors of a rectangle flat, and experiments on high-accuracy rectangle flats are performed to verify the method. Finally, uncertainty analysis is carried out in detail. PMID:24922410

  13. Absolute surface reconstruction by slope metrology and photogrammetry

    NASA Astrophysics Data System (ADS)

    Dong, Yue

    Developing the manufacture of aspheric and freeform optical elements requires an advanced metrology method which is capable of inspecting these elements with arbitrary freeform surfaces. In this dissertation, a new surface measurement scheme is investigated for such a purpose, which is to measure the absolute surface shape of an object under test through its surface slope information obtained by photogrammetric measurement. A laser beam propagating toward the object reflects on its surface while the vectors of the incident and reflected beams are evaluated from the four spots they leave on the two parallel transparent windows in front of the object. The spots' spatial coordinates are determined by photogrammetry. With the knowledge of the incident and reflected beam vectors, the local slope information of the object surface is obtained through vector calculus and finally yields the absolute object surface profile by a reconstruction algorithm. An experimental setup is designed and the proposed measuring principle is experimentally demonstrated by measuring the absolute surface shape of a spherical mirror. The measurement uncertainty is analyzed, and efforts for improvement are made accordingly. In particular, structured windows are designed and fabricated to generate uniform scattering spots left by the transmitted laser beams. Calibration of the fringe reflection instrument, another typical surface slope measurement method, is also reported in the dissertation. Finally, a method for uncertainty analysis of a photogrammetry measurement system by optical simulation is investigated.

  14. Stitching interferometry and absolute surface shape metrology: similarities

    NASA Astrophysics Data System (ADS)

    Bray, Michael

    2001-12-01

    Stitching interferometry is a method of analysing large optical components using a standard small interferometer. This result is obtained by taking multiple overlapping images of the large component, and numerically stitching these sub-apertures together by computing a correcting Tip- Tilt-Piston correction for each sub-aperture. All real-life measurement techniques require a calibration phase. By definition, a perfect surface does not exist. Methods abound for the accurate measurement of diameters (viz., the Three Flat Test). However, we need total surface knowledge of the reference surface, because the stitched overlap areas will suffer from the slightest deformation. One must not be induced into thinking that Stitching is the cause of this error: it simply highlights the lack of absolute knowledge of the reference surface, or the lack of adequate thermal control, issues which are often sidetracked... The goal of this paper is to highlight the above-mentioned calibration problems in interferometry in general, and in stitching interferometry in particular, and show how stitching hardware and software can be conveniently used to provide the required absolute surface shape metrology. Some measurement figures will illustrate this article.

  15. Absolute Binding Free Energy Calculations: On the Accuracy of Computational Scoring of Protein-ligand Interactions

    PubMed Central

    Singh, Nidhi; Warshel, Arieh

    2010-01-01

    Calculating the absolute binding free energies is a challenging task. Reliable estimates of binding free energies should provide a guide for rational drug design. It should also provide us with deeper understanding of the correlation between protein structure and its function. Further applications may include identifying novel molecular scaffolds and optimizing lead compounds in computer-aided drug design. Available options to evaluate the absolute binding free energies range from the rigorous but expensive free energy perturbation to the microscopic Linear Response Approximation (LRA/β version) and its variants including the Linear Interaction Energy (LIE) to the more approximated and considerably faster scaled Protein Dipoles Langevin Dipoles (PDLD/S-LRA version), as well as the less rigorous Molecular Mechanics Poisson–Boltzmann/Surface Area (MM/PBSA) and Generalized Born/Surface Area (MM/GBSA) to the less accurate scoring functions. There is a need for an assessment of the performance of different approaches in terms of computer time and reliability. We present a comparative study of the LRA/β, the LIE, the PDLD/S-LRA/β and the more widely used MM/PBSA and assess their abilities to estimate the absolute binding energies. The LRA and LIE methods perform reasonably well but require specialized parameterization for the non-electrostatic term. On the average, the PDLD/S-LRA/β performs effectively. Our assessment of the MM/PBSA is less optimistic. This approach appears to provide erroneous estimates of the absolute binding energies due to its incorrect entropies and the problematic treatment of electrostatic energies. Overall, the PDLD/S-LRA/β appears to offer an appealing option for the final stages of massive screening approaches. PMID:20186976

  16. Dark Energy:. the Absolute Electric Potential of the Universe

    NASA Astrophysics Data System (ADS)

    Jiménez, Jose Beltrán; Maroto, Antonio L.

    Is there an absolute cosmic electric potential? The recent discovery of the accelerated expansion of the universe could be indicating that this is certainly the case. In this essay we show that the consistency of the covariant and gauge-invariant theory of electromagnetism is truly questionable when considered on cosmological scales. Out of the four components of the electromagnetic field, Maxwell's theory contains only two physical degrees of freedom. However, in the presence of gravity, one of the "unphysical" states cannot be consistently eliminated, thus becoming real. This third polarization state is completely decoupled from charged matter, but can be excited gravitationally, thus breaking gauge invariance. On large scales the new state can be seen as a homogeneous cosmic electric potential, whose energy density behaves as a cosmological constant.

  17. Absolute surface metrology by differencing spatially shifted maps from a phase-shifting interferometer.

    PubMed

    Bloemhof, E E

    2010-07-15

    Surface measurements of precision optics are commonly made with commercially available phase-shifting Fizeau interferometers that provide data relative to flat or spherical reference surfaces whose unknown errors are comparable to those of the surface being tested. A number of ingenious techniques provide surface measurements that are "absolute," rather than relative to any reference surface. Generally, these techniques require numerous measurements and the introduction of additional surfaces, but still yield absolute information only along certain lines over the surface of interest. A very simple alternative is presented here, in which no additional optics are required beyond the surface under test and the transmission flat (or sphere) defining the interferometric reference surface. The optic under test is measured in three positions, two of which have small lateral shifts along orthogonal directions, nominally comparable to the transverse spatial resolution of the interferometer. The phase structure in the reference surface then cancels out when these measurements are subtracted in pairs, providing a grid of absolute surface height differences between neighboring resolution elements of the surface under test. The full absolute surface, apart from overall phase and tip/tilt, is then recovered by standard wavefront reconstruction techniques. PMID:20634825

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

    NASA Technical Reports Server (NTRS)

    Anderson, James E.

    1986-01-01

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

  19. Evaluation of Generalized Born Model Accuracy for Absolute Binding Free Energy Calculations.

    PubMed

    Zeller, Fabian; Zacharias, Martin

    2014-06-27

    Generalized Born (GB) implicit solvent models are widely used in molecular dynamics simulations to evaluate the interactions of biomolecular complexes. The continuum treatment of the solvent results in significant computational savings in comparison to an explicit solvent representation. It is, however, not clear how accurately the GB approach reproduces the absolute free energies of biomolecular binding. On the basis of induced dissociation by means of umbrella sampling simulations, the absolute binding free energies of small proline-rich peptide ligands and a protein receptor were calculated. Comparative simulations according to the same protocol were performed by employing an explicit solvent model and various GB-type implicit solvent models in combination with a nonpolar surface tension term. The peptide ligands differed in a key residue at the peptide-protein interface, including either a nonpolar, a neutral polar, a positively charged, or a negatively charged group. For the peptides with a neutral polar or nonpolar interface residue, very good agreement between the explicit solvent and GB implicit solvent results was found. Deviations in the main separation free energy contributions are smaller than 1 kcal/mol. In contrast, for peptides with a charged interface residue, significant deviations of 2-4 kcal/mol were observed. The results indicate that recent GB models can compete with explicit solvent representations in total binding free energy calculations as long as no charged residues are present at the binding interface. PMID:24941018

  20. Method to calibrate the absolute energy scale of air showers with ultrahigh energy photons.

    PubMed

    Homola, Piotr; Risse, Markus

    2014-04-18

    Calibrating the absolute energy scale of air showers initiated by ultrahigh energy (UHE) cosmic rays is an important experimental issue. Currently, the corresponding systematic uncertainty amounts to 14%-21% using the fluorescence technique. Here, we describe a new, independent method which can be applied if ultrahigh energy photons are observed. While such photon-initiated showers have not yet been identified, the capabilities of present and future cosmic-ray detectors may allow their discovery. The method makes use of the geomagnetic conversion of UHE photons (preshower effect), which significantly affects the subsequent longitudinal shower development. The conversion probability depends on photon energy and can be calculated accurately by QED. The comparison of the observed fraction of converted photon events to the expected one allows the determination of the absolute energy scale of the observed photon air showers and, thus, an energy calibration of the air shower experiment. We provide details of the method and estimate the accuracy that can be reached as a function of the number of observed photon showers. Already a very small number of UHE photons may help to test and fix the absolute energy scale. PMID:24785024

  1. Absolute measurement of optical flat surface shape based on the conjugate differential method.

    PubMed

    Huang, Ya; Ma, Jun; Zhu, Rihong; Yuan, Caojin; Chen, Lei; Cai, Huijuan; Sun, Weiyuan

    2015-11-16

    In this paper the conjugate differential method is proposed to measure the absolute surface shape of the flat mirror using a phase-shifting interferometer. The conjugate differential method is derived from the differential method, which extracts absolute phase differences by introducing the slight transverse shifts of the optic. It employs the measurement schemes making transverse shifts on the orthogonally bilateral symmetry positions. So the measurement procedures have been changed into four-step tests to get the phase difference map instead of three-step tests for the differential method. The precision of the slope approximation is enhanced by reducing couplings between multi-step tests, and the reliability of the measurements can be improved. Several differential wavefront reconstruction methods, such as Fourier transform, Zernike polynomial fitting and Hudgin model method, can be applied to reconstruct the absolute surface shape from the differencing phase maps in four different simulation environment. They were also used to reconstruct the absolute surface shape with the conjugate differential method in the experiment. Our method accords with the classical three-flat test better than the traditional differential method, where the deviation of RMS value between the conjugate differential method and the three-flat test is less than 0.3 nm. PMID:26698450

  2. Simulation of ionic surfaces from an absolutely convergent solution of the Madelung problem

    SciTech Connect

    Wolf, D.

    1995-04-01

    The classic Madelung problem is cast into an absolutely convergent form that is readily evaluated by direct lattice summation, revealing a net r{sup {minus}5} range of the net Coulomb potential in ionic crystals and liquids. The realization that Coulomb interactions in condensed systems can actually be rather short ranged (provided the system is overall neutral) leads to the prediction, verified by computer simulations for rocksalt-structure surfaces, that all surfaces in predominantly ionic crystals should be fundamentally reconstructed. The work also provides a conceptual framework for the theoretical treatment of polar surfaces, as demonstrated for the case of the (111) surfaces of NaCl and MgO.

  3. Absolute beam energy measurements in e+e- storage rings

    NASA Astrophysics Data System (ADS)

    Placidi, M.

    1997-01-01

    The CERN Large Electron Positron collider (LEP) was dedicated to the measurement of the mass Mz and the width Γz of the Z0 resonance during the LEP1 phase which terminated in September 1995. The Storage Ring operated in Energy Scan mode during the 1993 and 1995 physics runs by choosing the beam energy Ebeam to correspond to a center-of-mass (CM) energy at the interaction points (IPs) ECMpeak±1762 MeV. After a short review of the techniques usually adopted to set and control the beam energy, this paper describes in more detail two methods adopted at LEP for precise beam energy determination that are essential to reduce the contribution to the systematic error on Mz and Γz. The positron beam momentum was initially determined at the 20-GeV injection energy by measuring the speed of a less relativistic proton beam circulating on the same orbit, taking advantage of the unique opportunity to inject two beams into the LEP at short time intervals. The positron energy at the Z0 peak was in this case derived by extrapolation. Once transverse polarization became reproducible, the Resonant Depolarization (RD) technique was implemented at the Z0 operating energies, providing a ⩽2×10-5 instantaneous accuracy. RD Beam Energy Calibration has been adopted during the LEP Energy Scan campaigns as well as in Accelerator Physics runs for accurate measurement of machine parameters.

  4. Surveying implicit solvent models for estimating small molecule absolute hydration free energies

    PubMed Central

    Knight, Jennifer L.

    2011-01-01

    Implicit solvent models are powerful tools in accounting for the aqueous environment at a fraction of the computational expense of explicit solvent representations. Here, we compare the ability of common implicit solvent models (TC, OBC, OBC2, GBMV, GBMV2, GBSW, GBSW/MS, GBSW/MS2 and FACTS) to reproduce experimental absolute hydration free energies for a series of 499 small neutral molecules that are modeled using AMBER/GAFF parameters and AM1-BCC charges. Given optimized surface tension coefficients for scaling the surface area term in the nonpolar contribution, most implicit solvent models demonstrate reasonable agreement with extensive explicit solvent simulations (average difference 1.0-1.7 kcal/mol and R2=0.81-0.91) and with experimental hydration free energies (average unsigned errors=1.1-1.4 kcal/mol and R2=0.66-0.81). Chemical classes of compounds are identified that need further optimization of their ligand force field parameters and others that require improvement in the physical parameters of the implicit solvent models themselves. More sophisticated nonpolar models are also likely necessary to more effectively represent the underlying physics of solvation and take the quality of hydration free energies estimated from implicit solvent models to the next level. PMID:21735452

  5. Techniques of absolute low energy x-ray calibration

    SciTech Connect

    Day, R.H.

    1986-01-01

    Recent advances in pulsed plasma research, materials science, and astrophysics have required many new diagnostic instruments for use in the low energy x-ray regime. The characterization of these instruments has provided a challenge to instrument designers and provided the momentum to improve x-ray sources and dosimetry techniques. In this paper, the present state-of-the-art in low energy x-ray characterization techniques is reviewed. A summary is given of low energy x-ray generator technology and dosimetry techniques including a discussion of thin window proportional counters and ionization chambers. A review is included of the widely used x-ray data bases and a sample of ultrasoft x-ray measuring procedures, chopped x-ray source generators, phase sensitive detection of ultralow currents, and angular divergence measurements.

  6. The visual surface brightness relation and the absolute magnitudes of RR Lyrae stars. I - Theory

    NASA Technical Reports Server (NTRS)

    Manduca, A.; Bell, R. A.

    1981-01-01

    A theoretical relation analogous to the Barnes-Evans relation between stellar surface brightness and V-R color is derived which is applicable to the temperatures and gravities appropriate to RR Lyrae stars. Values of the visual surface brightness and V-R colors are calculated for model stellar atmospheres with effective temperatures between 6000 and 8000 K, log surface gravities from 2.2 to 3.5, and A/H anbundance ratios from -0.5 to -3.0. The resulting relation is found to be in reasonable agreement with the empirical relation of Barnes, Evans and Moffet (1978), with, however, small sensitivities to gravity and metal abundance. The relation may be used to derive stellar angular diameters from (V,R) photometry and to derive radii, distances, and absolute magnitudes for variable stars when combined with a radial velocity curve. The accuracies of the radii and distances (within 10%) and absolute magnitudes (within 0.25 magnitudes) compare favorably with those of the Baade-Wesselink method currently in use.

  7. Absolute testing of surface based on sub-aperture stitching interferometry

    NASA Astrophysics Data System (ADS)

    Jia, Xin; Xu, Fuchao; Xie, Weimin; Xing, Tingwen

    2015-02-01

    Large-aperture optical elements are widely employed in high-power laser system, astronomy, and outer-space technology. Sub-aperture stitching is an effective way to extend the lateral and vertical dynamic range of a conventional interferometer. Most of the commercial available sub-aperture stitching interferometers measure the surface with a standard lens that produces a reference wavefront, and the precision of the interferometer is generally limited by the standard lens. The test accuracy can be achieved by removing the error of reference surface by the absolute testing method. In our paper we use the different sub-apertures as the different flats to get the profile of the reference lens. Only two lens in the testing process which is fewer than the traditional 3-flat method. In the testing equipment, we add a reflective lens and a lens which can transparent and reflect to get the non rationally symmetric errors of the testing flat. The arithmetic is present in this paper which uses the absolute testing method to improve the testing accuracy of the sub-aperture stitching interferometers by removing the errors caused by reference surface.

  8. Absolute instability from linear conversion of counter-propagating positive and negative energy waves

    SciTech Connect

    Kaufman, A.N.; Brizard, A.J.; Morehead, J.J.; Tracy, E.R.

    1997-12-31

    The resonant interaction of a negative-energy wave with a positive-energy wave gives rise to a linear instability. Whereas a single crossing of rays in a nonuniform medium leads to a convectively saturated instability, we show that a double crossing can yield an absolute instability.

  9. Absolute height measurement of specular surfaces with modified active fringe reflection photogrammetry

    NASA Astrophysics Data System (ADS)

    Ren, Hongyu; Jiang, Xiangqian; Gao, Feng; Zhang, Zonghua

    2014-07-01

    Deflectometric methods have been studied for more than a decade for slope measurement of specular freeform surfaces through utilization of the deformation of a sample pattern after reflection from a tested sample surface. Usually, these approaches require two-directional fringe patterns to be projected on a LCD screen or ground glass and require slope integration, which leads to some complexity for the whole measuring process. This paper proposes a new mathematical measurement model for measuring topography information of freeform specular surfaces, which integrates a virtual reference specular surface into the method of active fringe reflection photogrammetry and presents a straight-forward relation between height of the tested surface and phase signals. This method only requires one direction of horizontal or vertical sinusoidal fringe patterns to be projected from a LCD screen, resulting in a significant reduction in capture time over established methods. Assuming the whole system has been precalibrated during the measurement process, the fringe patterns are captured separately via the virtual reference and detected freeform surfaces by a CCD camera. The reference phase can be solved according to the spatial geometric relation between the LCD screen and the CCD camera. The captured phases can be unwrapped with a heterodyne technique and optimum frequency selection method. Based on this calculated unwrapped-phase and that proposed mathematical model, absolute height of the inspected surface can be computed. Simulated and experimental results show that this methodology can conveniently calculate topography information for freeform and structured specular surfaces without integration and reconstruction processes.

  10. Superharp: A wire scanner with absolute position readout for beam energy measurement at CEBAF

    SciTech Connect

    Yan, C.

    1994-09-07

    Superharp is an upgrade CEBAF wire scanner with absolute position readout from shaft encoder. As high precision absolute beam position probe ({Delta}x {approximately} 10{mu}m), three pairs of superharps are installed at the entrance, the mid-point, and the exit of Hall C arc beamline in beam switch yard, which will be tuned in dispersive mode as energy spectrometer performing 10{sup {minus}3} beam energy measurement. With dual sensor system: the direct current pickup and the bremsstrahlung detection electronics, beam profile can be obtained by superharp at wide beam current range from 1 {mu}A to 100 {mu}A.

  11. Ultraviolet photometry from the Orbiting Astronomical Observatory. XXI - Absolute energy distribution of stars in the ultraviolet

    NASA Technical Reports Server (NTRS)

    Bless, R. C.; Code, A. D.; Fairchild, E. T.

    1976-01-01

    The absolute energy distribution in the ultraviolet is given for the stars alpha Vir, eta UMa, and alpha Leo. The calibration is based on absolute heterochromatic photometry between 2920 and 1370 A carried out with an Aerobee sounding rocket. The fundamental radiation standard is the synchrotron radiation from 240-MeV electrons in a certain synchrotron storage ring. On the basis of the sounding-rocket calibration, the preliminary OAO-2 spectrometer calibration has been revised; the fluxes for the three program stars are tabulated in energy per second per square centimeter per unit wavelength interval.

  12. Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP\\H-REMD) for absolute ligand binding free energy calculations.

    SciTech Connect

    Jiang, W.; Roux, B.

    2010-09-01

    Free Energy Perturbation with Replica Exchange Molecular Dynamics (FEP/REMD) offers a powerful strategy to improve the convergence of free energy computations. In particular, it has been shown previously that a FEP/REMD scheme allowing random moves within an extended replica ensemble of thermodynamic coupling parameters '{lambda}' can improve the statistical convergence in calculations of absolute binding free energy of ligands to proteins [J. Chem. Theory Comput. 2009, 5, 2583]. In the present study, FEP/REMD is extended and combined with an accelerated MD simulations method based on Hamiltonian replica-exchange MD (H-REMD) to overcome the additional problems arising from the existence of kinetically trapped conformations within the protein receptor. In the combined strategy, each system with a given thermodynamic coupling factor {lambda} in the extended ensemble is further coupled with a set of replicas evolving on a biased energy surface with boosting potentials used to accelerate the interconversion among different rotameric states of the side chains in the neighborhood of the binding site. Exchanges are allowed to occur alternatively along the axes corresponding to the thermodynamic coupling parameter {lambda} and the boosting potential, in an extended dual array of coupled {lambda}- and H-REMD simulations. The method is implemented on the basis of new extensions to the REPDSTR module of the biomolecular simulation program CHARMM. As an illustrative example, the absolute binding free energy of p-xylene to the nonpolar cavity of the L99A mutant of the T4 lysozyme was calculated. The tests demonstrate that the dual {lambda}-REMD and H-REMD simulation scheme greatly accelerates the configurational sampling of the rotameric states of the side chains around the binding pocket, thereby improving the convergence of the FEP computations.

  13. Absolute and relative intrasession reliability of surface EMG variables for voluntary precise forearm movements.

    PubMed

    Carius, Daniel; Kugler, Patrick; Kuhwald, Hans-Marten; Wollny, Rainer

    2015-12-01

    The reliability of surface electromyography (EMG) derived parameters is of high importance, but there is distinct lack of studies concerning the reliability during dynamic contractions. Especially Amplitude, Fourier and Wavelet parameter in conjunction have not been tested so far. The interpretation of the EMG variables might be difficult because the movement itself introduces additional factors that affect its characteristics. The aim of this study was to determine the relative and absolute intrasession reliability of electromyographic (EMG) variables of selected arm muscles during concurrent precise elbow extension/flexion movements at different force levels and movement speed. Participants (all-male: n = 17, range 20-32 years) were asked to adapt to a gross-motor visuomotor tracking task (elbow extension/flexion movement) using a custom-built lever arm apparatus. After sufficient adaptation surface electromyography was used to record the electrical activity of mm. biceps brachii, brachioradialis and triceps brachii, and the signal amplitude (RMS [μV]) and the mean frequency of the power spectrum (MNF [Hz]) were computed. Additionally Wavelet analysis was used. Relative reproducibility (intraclass correlation) for signal amplitude, mean frequency of the power spectrum and Wavelet intensity during dynamic contractions was fair to good, independent of force level and movement speed (ICC = 0.71-0.98). The amount of absolute intrasession reliability (coefficient of variation) of EMG variables depends on muscle and force level. PMID:26391454

  14. Calculation of absolute free energy of binding for theophylline and its analogs to RNA aptamer using nonequilibrium work values

    NASA Astrophysics Data System (ADS)

    Tanida, Yoshiaki; Ito, Masakatsu; Fujitani, Hideaki

    2007-08-01

    The massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed [H. Fujitani, Y. Tanida, M. Ito, G. Jayachandran, C.D. Snow, M.R. Shirts, E.J. Sorin, V.S. Pande, J. Chem. Phys. 123 (2005) 084108]. As an application, we perform the binding affinity calculations of six theophylline-related ligands with RNA aptamer. Basically, our method is applicable when using many compute nodes to accelerate simulations, thus a parallel computing system is also developed. To further reduce the computational cost, the adequate non-uniform intervals of coupling constant λ, connecting two equilibrium states, namely bound and unbound, are determined. The absolute binding energies Δ G thus obtained have effective linear relation between the computed and experimental values. If the results of two other different methods are compared, thermodynamic integration (TI) and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) by the paper of Gouda et al. [H. Gouda, I.D. Kuntz, D.A. Case, P.A. Kollman, Biopolymers 68 (2003) 16], the predictive accuracy of the relative values ΔΔ G is almost comparable to that of TI: the correlation coefficients ( R) obtained are 0.99 (this work), 0.97 (TI), and 0.78 (MM-PBSA). On absolute binding energies meanwhile, a constant energy shift of ˜-7 kcal/mol against the experimental values is evident. To solve this problem, several presumable reasons are investigated.

  15. A simplified confinement method for calculating absolute free energies and free energy and entropy differences.

    PubMed

    Ovchinnikov, Victor; Cecchini, Marco; Karplus, Martin

    2013-01-24

    A simple and robust formulation of the path-independent confinement method for the calculation of free energies is presented. The simplified confinement method (SCM) does not require matrix diagonalization or switching off the molecular force field, and has a simple convergence criterion. The method can be readily implemented in molecular dynamics programs with minimal or no code modifications. Because the confinement method is a special case of thermodynamic integration, it is trivially parallel over the integration variable. The accuracy of the method is demonstrated using a model diatomic molecule, for which exact results can be computed analytically. The method is then applied to the alanine dipeptide in vacuum, and to the α-helix ↔ β-sheet transition in a 16-residue peptide modeled in implicit solvent. The SCM requires less effort for the calculation of free energy differences than previous formulations because it does not require computing normal modes. The SCM has a diminished advantage for determining absolute free energy values, because it requires decreasing the MD integration step to obtain accurate results. An approximate confinement procedure is introduced, which can be used to estimate directly the configurational entropy difference between two macrostates, without the need for additional computation of the difference in the free energy or enthalpy. The approximation has convergence properties similar to those of the standard confinement method for the calculation of free energies. The use of the approximation requires about 5 times less wall-clock simulation time than that needed to compute enthalpy differences to similar precision from an MD trajectory. For the biomolecular systems considered in this study, the errors in the entropy approximation are under 10%. Practical applications of the methods to proteins are currently limited to implicit solvent simulations. PMID:23268557

  16. Absolute pulse energy measurements of soft x-rays at the Linac Coherent Light Source.

    PubMed

    Tiedtke, K; Sorokin, A A; Jastrow, U; Juranić, P; Kreis, S; Gerken, N; Richter, M; Arp, U; Feng, Y; Nordlund, D; Soufli, R; Fernández-Perea, M; Juha, L; Heimann, P; Nagler, B; Lee, H J; Mack, S; Cammarata, M; Krupin, O; Messerschmidt, M; Holmes, M; Rowen, M; Schlotter, W; Moeller, S; Turner, J J

    2014-09-01

    This paper reports novel measurements of x-ray optical radiation on an absolute scale from the intense and ultra-short radiation generated in the soft x-ray regime of a free electron laser. We give a brief description of the detection principle for radiation measurements which was specifically adapted for this photon energy range. We present data characterizing the soft x-ray instrument at the Linac Coherent Light Source (LCLS) with respect to the radiant power output and transmission by using an absolute detector temporarily placed at the downstream end of the instrument. This provides an estimation of the reflectivity of all x-ray optical elements in the beamline and provides the absolute photon number per bandwidth per pulse. This parameter is important for many experiments that need to understand the trade-offs between high energy resolution and high flux, such as experiments focused on studying materials via resonant processes. Furthermore, the results are compared with the LCLS diagnostic gas detectors to test the limits of linearity, and observations are reported on radiation contamination from spontaneous undulator radiation and higher harmonic content. PMID:25321502

  17. A new absolute method for the standardization of radionuclides emitting low-energy radiation.

    PubMed

    Leblanc, E; de, Marcillac P; Coron, N; Leblanc, J; Loidl, M; Metge, J F; Bouchard, J

    2002-01-01

    Microcalorimeters (or bolometers) operated at temperatures below 100 mK allow individual counting of photons and electrons with a very low energy detection threshold. The physics is based on the pulse temperature increase of the target (or absorber) of the detector due to the complete absorption of both electrons and photons. Since this target can be constructed with a perfect 4-pi geometry, a bolometer offers potentially a new method for absolute activity measurements of radionuclides emitting low-energy radiation. In this paper we present our first results of a feasibility study of activity standardization of a 55Fe solution with a prototype 4-pi bolometer. PMID:11839023

  18. A Technique to Measure Energy Partitioning and Absolute Gas Pressures of Strombolian Explosions Using Doppler Radar at Erebus Volcano

    NASA Astrophysics Data System (ADS)

    Gerst, A.; Hort, M.; Kyle, P. R.; Voege, M.

    2008-12-01

    In 2005/06 we deployed three 24GHz (K-Band) continuous wave Doppler radar instruments at the crater rim of Erebus volcano in Antarctica. At the time there was a ~40 m wide, ~1000°C hot convecting phonolite lava lake, which was the source of ~0-6 Strombolian gas bubble explosions per day. We measured the velocities of ~50 explosions using a sample rate of 1-15 Hz. Data were downloaded in real-time through a wireless network. The measurements provide new insights into the still largely unknown mechanism of Strombolian eruptions, and help improve existing eruption models. We present a technique for a quasi in-situ measurement of the absolute pressure inside an eruption gas bubble. Pressures were derived using a simple eruption model and measured high resolution bubble surface velocities during explosions. Additionally, this technique allows us to present a comprehensive energy budget of a volcanic explosion as a time series of all important energy terms (i.e. potential, kinetic, dissipative, infrasonic, surface, seismic and thermal energy output). The absolute gas pressure inside rising expanding gas bubbles rapidly drops from ~3-10 atm (at the time when the lake starts to bulge) to ~1 atm before the bubble bursts, which usually occurs at radii of ~15-20m. These pressures are significantly lower than previously assumed for such explosions. The according internal energy of the gas agrees well with the observed total energy output. The results show that large explosions released about 109 to 1010 J each (equivalent to about 200-2000 kg of TNT), at a peak discharge rate frequently exceeding 109 W (the power output of a typical nuclear power plant). This dynamic output is mainly controlled by the kinetic and potential energy of the exploding magma shell, while other energy types were found to be much smaller (with the exception of thermal energy). Remarkably, most explosions at Erebus show two distinct surface acceleration peaks separated by ~0.3 seconds. This suggests

  19. Surface energy of zinc

    SciTech Connect

    Bilello, J.C.; Dew-Hughes, D.; Pucino, A.T.

    1983-04-01

    The influence of temperature and associated dislocation microstructure on the energetics of basal plane cleavage in zinc crystals has been investigated using the method of Hull, Beardmore, and Valentine (HBV). A marked temperature dependence was observed in the zinc surface energy, over the range 77--298 /sup 0/K, contrary to previous expectations. Plastic relaxation was associated with crack initiation at 77 /sup 0/K, but not propagation; while at room temperature a plastic zone of 1200--1500 ..mu..m in depth was produced by crack extension. The surface energy could be estimated, independent of the usual Griffith analysis, by measuring the energy dissipation in a fully relaxed deformed zone associated with an explosively formed precursor crack. This method yielded surface energies of 0.066 to 0.079 J m/sup -2/ which was in good agreement with previous work. It is demonstrated that the cleavage surface energy of zinc is well below the thermodynamic surface energy and that this discrepancy is not related to plastic deformation.

  20. Easy Absolute Values? Absolutely

    ERIC Educational Resources Information Center

    Taylor, Sharon E.; Mittag, Kathleen Cage

    2015-01-01

    The authors teach a problem-solving course for preservice middle-grades education majors that includes concepts dealing with absolute-value computations, equations, and inequalities. Many of these students like mathematics and plan to teach it, so they are adept at symbolic manipulations. Getting them to think differently about a concept that they…

  1. Absolute Hydration Free Energies of Blocked Amino Acids: Implications for Protein Solvation and Stability

    PubMed Central

    König, Gerhard; Bruckner, Stefan; Boresch, Stefan

    2013-01-01

    Most proteins perform their function in aqueous solution. The interactions with water determine the stability of proteins and the desolvation costs of ligand binding or membrane insertion. However, because of experimental restrictions, absolute solvation free energies of proteins or amino acids are not available. Instead, solvation free energies are estimated based on side chain analog data. This approach implies that the contributions to free energy differences are additive, and it has often been employed for estimating folding or binding free energies. However, it is not clear how much the additivity assumption affects the reliability of the resulting data. Here, we use molecular dynamics–based free energy simulations to calculate absolute hydration free energies for 15 N-acetyl-methylamide amino acids with neutral side chains. By comparing our results with solvation free energies for side chain analogs, we demonstrate that estimates of solvation free energies of full amino acids based on group-additive methods are systematically too negative and completely overestimate the hydrophobicity of glycine. The largest deviation of additive protocols using side chain analog data was 6.7 kcal/mol; on average, the deviation was 4 kcal/mol. We briefly discuss a simple way to alleviate the errors incurred by using side chain analog data and point out the implications of our findings for the field of biophysics and implicit solvent models. To support our results and conclusions, we calculate relative protein stabilities for selected point mutations, yielding a root-mean-square deviation from experimental results of 0.8 kcal/mol. PMID:23442867

  2. Absolute polarimeter for the proton-beam energy of 200 MeV

    SciTech Connect

    Zelenski, A. N.; Atoian, G.; Bogdanov, A. A.; Nurushev, S. B.; Pylaev, F. S.; Raparia, D.; Runtso, M. F.; Stephenson, E.

    2013-12-15

    A polarimeter is upgraded and tested in a 200-MeV polarized-proton beam at the accelerator-collider facility of the Brookhaven National Laboratory. The polarimeter is based on the elastic polarizedproton scattering on a carbon target at an angle of 16.2°, in which case the analyzing power is close to unity and was measured to a very high degree of precision. It is shown that, in the energy range of 190–205 MeV, the absolute polarization can be measured to a precision better than ±0.5%.

  3. Computations of absolute solvation free energies of small molecules using explicit and implicit solvent model.

    SciTech Connect

    Shivakumar, D.; Deng, Y.; Roux, B.; Biosciences Division; Univ. of Chicago

    2009-01-01

    Accurate determination of absolute solvation free energy plays a critical role in numerous areas of biomolecular modeling and drug discovery. A quantitative representation of ligand and receptor desolvation, in particular, is an essential component of current docking and scoring methods. Furthermore, the partitioning of a drug between aqueous and nonpolar solvents is one of the important factors considered in pharmacokinetics. In this study, the absolute hydration free energy for a set of 239 neutral ligands spanning diverse chemical functional groups commonly found in drugs and drug-like candidates is calculated using the molecular dynamics free energy perturbation method (FEP/MD) with explicit water molecules, and compared to experimental data as well as its counterparts obtained using implicit solvent models. The hydration free energies are calculated from explicit solvent simulations using a staged FEP procedure permitting a separation of the total free energy into polar and nonpolar contributions. The nonpolar component is further decomposed into attractive (dispersive) and repulsive (cavity) components using the Weeks-Chandler-Anderson (WCA) separation scheme. To increase the computational efficiency, all of the FEP/MD simulations are generated using a mixed explicit/implicit solvent scheme with a relatively small number of explicit TIP3P water molecules, in which the influence of the remaining bulk is incorporated via the spherical solvent boundary potential (SSBP). The performances of two fixed-charge force fields designed for small organic molecules, the General Amber force field (GAFF), and the all-atom CHARMm-MSI, are compared. Because of the crucial role of electrostatics in solvation free energy, the results from various commonly used charge generation models based on the semiempirical (AM1-BCC) and QM calculations [charge fitting using ChelpG and RESP] are compared. In addition, the solvation free energies of the test set are also calculated using

  4. Probing carbohydrate product expulsion from a processive cellulase with multiple absolute binding free energy methods.

    PubMed

    Bu, Lintao; Beckham, Gregg T; Shirts, Michael R; Nimlos, Mark R; Adney, William S; Himmel, Michael E; Crowley, Michael F

    2011-05-20

    Understanding the enzymatic mechanism that cellulases employ to degrade cellulose is critical to efforts to efficiently utilize plant biomass as a sustainable energy resource. A key component of cellulase action on cellulose is product inhibition from monosaccharide and disaccharides in the product site of cellulase tunnel. The absolute binding free energy of cellobiose and glucose to the product site of the catalytic tunnel of the Family 7 cellobiohydrolase (Cel7A) of Trichoderma reesei (Hypocrea jecorina) was calculated using two different approaches: steered molecular dynamics (SMD) simulations and alchemical free energy perturbation molecular dynamics (FEP/MD) simulations. For the SMD approach, three methods based on Jarzynski's equality were used to construct the potential of mean force from multiple pulling trajectories. The calculated binding free energies, -14.4 kcal/mol using SMD and -11.2 kcal/mol using FEP/MD, are in good qualitative agreement. Analysis of the SMD pulling trajectories suggests that several protein residues (Arg-251, Asp-259, Asp-262, Trp-376, and Tyr-381) play key roles in cellobiose and glucose binding to the catalytic tunnel. Five mutations (R251A, D259A, D262A, W376A, and Y381A) were made computationally to measure the changes in free energy during the product expulsion process. The absolute binding free energies of cellobiose to the catalytic tunnel of these five mutants are -13.1, -6.0, -11.5, -7.5, and -8.8 kcal/mol, respectively. The results demonstrated that all of the mutants tested can lower the binding free energy of cellobiose, which provides potential applications in engineering the enzyme to accelerate the product expulsion process and improve the efficiency of biomass conversion. PMID:21454590

  5. Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials

    PubMed Central

    Wang, Jiyao; Deng, Yuqing; Roux, Benoît

    2006-01-01

    The absolute (standard) binding free energy of eight FK506-related ligands to FKBP12 is calculated using free energy perturbation molecular dynamics (FEP/MD) simulations with explicit solvent. A number of features are implemented to improve the accuracy and enhance the convergence of the calculations. First, the absolute binding free energy is decomposed into sequential steps during which the ligand-surrounding interactions as well as various biasing potentials restraining the translation, orientation, and conformation of the ligand are turned “on” and “off.” Second, sampling of the ligand conformation is enforced by a restraining potential based on the root mean-square deviation relative to the bound state conformation. The effect of all the restraining potentials is rigorously unbiased, and it is shown explicitly that the final results are independent of all artificial restraints. Third, the repulsive and dispersive free energy contribution arising from the Lennard-Jones interactions of the ligand with its surrounding (protein and solvent) is calculated using the Weeks-Chandler-Andersen separation. This separation also improves convergence of the FEP/MD calculations. Fourth, to decrease the computational cost, only a small number of atoms in the vicinity of the binding site are simulated explicitly, while all the influence of the remaining atoms is incorporated implicitly using the generalized solvent boundary potential (GSBP) method. With GSBP, the size of the simulated FKBP12/ligand systems is significantly reduced, from ∼25,000 to 2500. The computations are very efficient and the statistical error is small (∼1 kcal/mol). The calculated binding free energies are generally in good agreement with available experimental data and previous calculations (within ∼2 kcal/mol). The present results indicate that a strategy based on FEP/MD simulations of a reduced GSBP atomic model sampled with conformational, translational, and orientational restraining

  6. ABSOLUTE MEASUREMENT OF THE POLARIZATION OF HIGH ENERGY PROTON BEAMS AT RHIC

    SciTech Connect

    MAKDISI,Y.; BRAVAR, A. BUNCE, G. GILL, R.; HUANG, H.; ET AL.

    2007-06-25

    The spin physics program at the Relativistic Heavy Ion Collider (RHIC) requires knowledge of the beam polarization to better than 5%. Such a goal is made the more difficult by the lack of knowledge of the analyzing power of high energy nuclear physics processes. To overcome this, a polarized hydrogen jet target was constructed and installed at one intersection region in RHIC where it intersects both beams and utilizes the precise knowledge of the jet atomic hydrogen beam polarization to measure the analyzing power in proton-proton elastic scattering in the Nuclear Coulomb Interference (CNI) region at the prescribed RHIC proton beam energy. The reverse reaction is used to assess the absolute beam polarization. Simultaneous measurements taken with fast high statistics polarimeters that measure the p-Carbon elastic scattering process also in the CNI region use the jet results to calibrate the latter.

  7. Determination of RW3-to-water mass-energy absorption coefficient ratio for absolute dosimetry.

    PubMed

    Seet, Katrina Y T; Hanlon, Peta M; Charles, Paul H

    2011-12-01

    The measurement of absorbed dose to water in a solid-phantom may require a conversion factor because it may not be radiologically equivalent to water. One phantom developed for the use of dosimetry is a solid water, RW3 white-polystyrene material by IBA. This has a lower mass-energy absorption coefficient than water due to high bremsstrahlung yield, which affects the accuracy of absolute dosimetry measurements. In this paper, we demonstrate the calculation of mass-energy absorption coefficient ratios, relative to water, from measurements in plastic water and RW3 with an Elekta Synergy linear accelerator (6 and 10 MV photon beams) as well as Monte Carlo modeling in BEAMnrc and DOSXYZnrc. From this, the solid-phantom-to-water correction factor was determined for plastic water and RW3. PMID:21960410

  8. Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach.

    PubMed

    Pliego, Josefredo R; Miguel, Elizabeth L M

    2013-05-01

    Absolute solvation free energy of the lithium cation in methanol was calculated by the cluster-continuum quasichemical theory of solvation. Clusters with up to five methanol molecules were investigated using X3LYP, MP2, and MP4 methods with DZVP, 6-311+G(2df,2p), TZVPP+diff, and QZVPP+diff basis sets and including the cluster solvation through the PCM and SMD continuum models. Our calculations have determined a value of -118.1 kcal mol(-1) for the solvation free energy of the lithium, in close agreement with a value of -116.6 kcal mol(-1) consistent with the TATB assumption. Using data of solvation and transfer free energy of a pair of ions, electrode potentials and pKa, we have obtained the solvation free energy of 25 ions in methanol. Our analysis leads to a value of -253.6 kcal mol(-1) for the solvation free energy of the proton, which can be compared with the value of -263.5 kcal mol(-1) obtained by Kelly et al. using the cluster pair approximation. Considering that this difference is due to the methanol surface potential, we have estimated that it corresponds to -0.429 V. PMID:23570440

  9. Thermal surface free energy and stress of iron

    NASA Astrophysics Data System (ADS)

    Schönecker, Stephan; Li, Xiaoqing; Johansson, Börje; Kwon, Se Kyun; Vitos, Levente

    2015-10-01

    Absolute values of surface energy and surface stress of solids are hardly accessible by experiment. Here, we investigate the temperature dependence of both parameters for the (001) and (110) surface facets of body-centered cubic Fe from first-principles modeling taking into account vibrational, electronic, and magnetic degrees of freedom. The monotonic decrease of the surface energies of both facets with increasing temperature is mostly due to lattice vibrations and magnetic disorder. The surface stresses exhibit nonmonotonic behaviors resulting in a strongly temperature dependent excess surface stress and surface stress anisotropy.

  10. Fast GPU-based absolute intensity determination for energy-dispersive X-ray Laue diffraction

    NASA Astrophysics Data System (ADS)

    Alghabi, F.; Send, S.; Schipper, U.; Abboud, A.; Pietsch, U.; Kolb, A.

    2016-01-01

    This paper presents a novel method for fast determination of absolute intensities in the sites of Laue spots generated by a tetragonal hen egg-white lysozyme crystal after exposure to white synchrotron radiation during an energy-dispersive X-ray Laue diffraction experiment. The Laue spots are taken by means of an energy-dispersive X-ray 2D pnCCD detector. Current pnCCD detectors have a spatial resolution of 384 × 384 pixels of size 75 × 75 μm2 each and operate at a maximum of 400 Hz. Future devices are going to have higher spatial resolution and frame rates. The proposed method runs on a computer equipped with multiple Graphics Processing Units (GPUs) which provide fast and parallel processing capabilities. Accordingly, our GPU-based algorithm exploits these capabilities to further analyse the Laue spots of the sample. The main contribution of the paper is therefore an alternative algorithm for determining absolute intensities of Laue spots which are themselves computed from a sequence of pnCCD frames. Moreover, a new method for integrating spectral peak intensities and improved background correction, a different way of calculating mean count rate of the background signal and also a new method for n-dimensional Poisson fitting are presented.We present a comparison of the quality of results from the GPU-based algorithm with the quality of results from a prior (base) algorithm running on CPU. This comparison shows that our algorithm is able to produce results with at least the same quality as the base algorithm. Furthermore, the GPU-based algorithm is able to speed up one of the most time-consuming parts of the base algorithm, which is n-dimensional Poisson fitting, by a factor of more than 3. Also, the entire procedure of extracting Laue spots' positions, energies and absolute intensities from a raw dataset of pnCCD frames is accelerated by a factor of more than 3.

  11. Absolute energy calibration for relativistic electron beams with pointing instability from a laser-plasma accelerator

    SciTech Connect

    Cha, H. J.; Choi, I. W.; Kim, H. T.; Kim, I J.; Nam, K. H.; Jeong, T. M.; Lee, J.

    2012-06-15

    The pointing instability of energetic electron beams generated from a laser-driven accelerator can cause a serious error in measuring the electron spectrum with a magnetic spectrometer. In order to determine a correct electron spectrum, the pointing angle of an electron beam incident on the spectrometer should be exactly defined. Here, we present a method for absolutely calibrating the electron spectrum by monitoring the pointing angle using a scintillating screen installed in front of a permanent dipole magnet. The ambiguous electron energy due to the pointing instability is corrected by the numerical and analytical calculations based on the relativistic equation of electron motion. It is also possible to estimate the energy spread of the electron beam and determine the energy resolution of the spectrometer using the beam divergence angle that is simultaneously measured on the screen. The calibration method with direct measurement of the spatial profile of an incident electron beam has a simple experimental layout and presents the full range of spatial and spectral information of the electron beams with energies of multi-hundred MeV level, despite the limited energy resolution of the simple electron spectrometer.

  12. Absolute model ages of mantled surfaces in Malea Planum and Utopia Planitia, Mars.

    NASA Astrophysics Data System (ADS)

    Willmes, M.; Hiesinger, H.; Reiss, D.; Zanetti, M.

    2009-04-01

    The surface of Mars is partially covered by a latitude-dependent ice-rich smooth mantle in the middle and high latitudes (±30-60°) [1, 2]. These deposits relate to changes in the obliquity of Mars which have led to major shifts in the Martian climate and repeated global episodes of deposition [3]. The deposits vary in thickness and are usually independent of local geology, topography and elevation. In this study we have determined absolute model ages for the mantled surface units in Utopia Planitia (northern hemisphere) and Malea Planum (southern hemisphere) using crater statistics [4]. These regions show a specific type of mantle degradation called scalloped terrain, and modelled crater retention ages of the easily eroded mantle in these regions reveal the time since the last resurfacing. Images from the High Resolution Imaging Science Experiment (HiRISE) (25-50 cm/pixel spatial resolution) on board the Mars Reconnaissance Orbiter (MRO) were analyzed, continuous areas of smooth mantle were mapped, and small, fresh, unmodified craters were counted. Both regions show degradation features of the mantle in varying degrees. The mantle in Utopia Planitia appears heavily modified by polygonal fractures and scalloped depressions [5]. Scalloped depressions are also found in Malea Planum, but the mantle appears much smoother and less modified by periglacial processes [5, 6]. The study areas totalled 722 km² in Utopia Planitia, and 296 km² in Malea Planum. Model ages for these regions were determined using the chronology function of Hartmann and Neukum [4] and the production function Ivanov [7]. The model ages show that the mantle unit for the area mapped in Utopia Planitia is 0.65 (+0.35/-0.41) to 2.9 (+0.69/-0.75) Myr old and Malea Planum is 3.0 (+1.5/-1.7) to 4.5 (+1.3/-1.4) Myr old, and that both regions represent very recent Amazonian terrain. This is also in agreement with the observed young degradation features described by [6, 8]. We acknowledge that the

  13. Quantitative atomic resolution elemental mapping via absolute-scale energy dispersive X-ray spectroscopy.

    PubMed

    Chen, Z; Weyland, M; Sang, X; Xu, W; Dycus, J H; LeBeau, J M; D'Alfonso, A J; Allen, L J; Findlay, S D

    2016-09-01

    Quantitative agreement on an absolute scale is demonstrated between experiment and simulation for two-dimensional, atomic-resolution elemental mapping via energy dispersive X-ray spectroscopy. This requires all experimental parameters to be carefully characterized. The agreement is good, but some discrepancies remain. The most likely contributing factors are identified and discussed. Previous predictions that increasing the probe forming aperture helps to suppress the channelling enhancement in the average signal are confirmed experimentally. It is emphasized that simple column-by-column analysis requires a choice of sample thickness that compromises between being thick enough to yield a good signal-to-noise ratio while being thin enough that the overwhelming majority of the EDX signal derives from the column on which the probe is placed, despite strong electron scattering effects. PMID:27258645

  14. Superharp — A wire scanner with absolute position readout for beam energy measurement at CEBAF

    NASA Astrophysics Data System (ADS)

    Yan, C.; Adderley, P.; Barker, D.; Beaufait, J.; Capek, K.; Carlini, R.; Dahlberg, J.; Feldl, E.; Jordan, K.; Kross, B.; Oren, W.; Wojcik, R.; VanDyke, J.

    1995-02-01

    The CEBAF superharp is an upgraded beam wire scanner which provides absolute beam position readout using a shaft encoder. Superharps allow for high precision measurements of the beam's profile and position ( Δx ˜ 10 μm). The Hall C endstation at CEBAF will use three pairs of superharps to perform beam energy measurements with 10 -3 accuracy. The three pairs are installed at the beginning, the mid-point and the end of the Hall C arc beamline. Using superharps in conjunction with a dual sensor system: the direct current pick-up and the bremsstrahlung detectors, beam profile measurements can be obtained over a wide beam current range of 1 ˜ 200 μA.

  15. In-Flight Measurement of the Absolute Energy Scale of the Fermi Large Area Telescope

    SciTech Connect

    Ackermann, M.; Ajello, M.; Allafort, A.; Atwood, W.B.; Axelsson, M.; Baldini, L.; Barbiellini, G.; Bastieri, D.; Bechtol, K.; Bellazzini, R.; Berenji, B.; Bloom, E.D.; Bonamente, E.; Borgland, A.W.; Bouvier, A.; Bregeon, J.; Brez, A.; Brigida, M.; Bruel, P.; Buehler, R.; Buson, S.; /more authors..

    2012-09-20

    The Large Area Telescope (LAT) on-board the Fermi Gamma-ray Space Telescope is a pair-conversion telescope designed to survey the gamma-ray sky from 20 MeV to several hundreds of GeV. In this energy band there are no astronomical sources with sufficiently well known and sharp spectral features to allow an absolute calibration of the LAT energy scale. However, the geomagnetic cutoff in the cosmic ray electron-plus-positron (CRE) spectrum in low Earth orbit does provide such a spectral feature. The energy and spectral shape of this cutoff can be calculated with the aid of a numerical code tracing charged particles in the Earth's magnetic field. By comparing the cutoff value with that measured by the LAT in different geomagnetic positions, we have obtained several calibration points between {approx}6 and {approx}13 GeV with an estimated uncertainty of {approx}2%. An energy calibration with such high accuracy reduces the systematic uncertainty in LAT measurements of, for example, the spectral cutoff in the emission from gamma ray pulsars.

  16. In-Flight Measurement of the Absolute Energy Scale of the Fermi Large Area Telescope

    NASA Technical Reports Server (NTRS)

    Ackermann, M.; Ajello, M.; Allafort, A.; Atwood, W. B.; Axelsson, M.; Baldini, L.; Barbielini, G; Bastieri, D.; Bechtol, K.; Bellazzini, R.; Berenji, B,; Bloom, E. D.; Bonamente, E.; Borgland, A. W.; Bouvier, A.; Bregeon, J.; Brez, A.; Brigida, M.; Bruel, P.; Buehler, R.; Gehrels, N.; Hays, E.; McEnery, J. E.; Thompson, D. J.; Troja, E. J.

    2012-01-01

    The Large Area Telescope (LAT) on-board the Fermi Gamma-ray Space Telescope is a pair-conversion telescope designed to survey the gamma-ray sky from 20 MeV to several hundreds of GeV. In this energy band there are no astronomical sources with sufficiently well known and sharp spectral features to allow an absolute calibration of the LAT energy scale. However, the geomagnetic cutoff in the cosmic ray electron- plus-positron (CRE) spectrum in low Earth orbit does provide such a spectral feature. The energy and spectral shape of this cutoff can be calculated with the aid of a numerical code tracing charged particles in the Earth's magnetic field. By comparing the cutoff value with that measured by the LAT in different geomagnetic positions, we have obtained several calibration points between approx. 6 and approx. 13 GeV with an estimated uncertainty of approx. 2%. An energy calibration with such high accuracy reduces the systematic uncertainty in LAT measurements of, for example, the spectral cutoff in the emission from gamma ray pulsars.

  17. Setting Whole-Building Absolute Energy Use Targets for the K-12 School, Retail, and Healthcare Sectors: Preprint

    SciTech Connect

    Leach, M.; Bonnema, E.; Pless, S.; Torcellini, P.

    2012-08-01

    This paper helps owners' efficiency representatives to inform executive management, contract development, and project management staff as to how specifying and applying whole-building absolute energy use targets for new construction or renovation projects can improve the operational energy performance of commercial buildings.

  18. A rare gas optics-free absolute photon flux and energy analyzer to provide absolute photoionization rates of inflowing interstellar neutrals

    NASA Technical Reports Server (NTRS)

    Judge, Darrell L.

    1994-01-01

    A prototype spectrometer has been developed for space applications requiring long term absolute EUV photon flux measurements. The energy spectrum of the incoming photons is transformed directly into an electron energy spectrum by taking advantage of the photoelectric effect in one of several rare gases at low pressures. Using an electron energy spectrometer, followed by an electron multiplier detector, pulses due to individual electrons are counted. The overall efficiency of this process can be made essentially independent of gain drifts in the signal path, and the secular degradation of optical components which is often a problem in other techniques is avoided. A very important feature of this approach is its freedom from the problem of overlapping spectral orders that plagues grating EUV spectrometers. An instrument with these features has not been flown before, but is essential to further advances in our understanding of solar EUV flux dynamics, and the coupled dynamics of terrestrial and planetary atmospheres. The detailed characteristics of this optics-free spectrometer are presented in the publications section.

  19. Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model.

    PubMed

    Huang, Shao-Nung; Pascal, Tod A; Goddard, William A; Maiti, Prabal K; Lin, Shiang-Tai

    2011-06-14

    The two-phase thermodynamic (2PT) model is used to determine the absolute entropy and energy of carbon dioxide over a wide range of conditions from molecular dynamics trajectories. The 2PT method determines the thermodynamic properties by applying the proper statistical mechanical partition function to the normal modes of a fluid. The vibrational density of state (DoS), obtained from the Fourier transform of the velocity autocorrelation function, converges quickly, allowing the free energy, entropy, and other thermodynamic properties to be determined from short 20-ps MD trajectories. The anharmonic effects in the vibrations are accounted for by the broadening of the normal modes into bands from sampling the velocities over the trajectory. The low frequency diffusive modes, which lead to finite DoS at zero frequency, are accounted for by considering the DoS as a superposition of gas-phase and solid-phase components (two phases). The analytical decomposition of the DoS allows for an evaluation of properties contributed by different types of molecular motions. We show that this 2PT analysis leads to accurate predictions of entropy and energy of CO2 over a wide range of conditions (from the triple point to the critical point of both the vapor and the liquid phases along the saturation line). This allows the equation of state of CO2 to be determined, which is limited only by the accuracy of the force field. We also validated that the 2PT entropy agrees with that determined from thermodynamic integration, but 2PT requires only a fraction of the time. A complication for CO2 is that its equilibrium configuration is linear, which would have only two rotational modes, but during the dynamics it is never exactly linear, so that there is a third mode from rotational about the axis. In this work, we show how to treat such linear molecules in the 2PT framework. PMID:26596450

  20. Role of Absolute Humidity in the Inactivation of Influenza Viruses on Stainless Steel Surfaces at Elevated Temperatures ▿

    PubMed Central

    McDevitt, James; Rudnick, Stephen; First, Melvin; Spengler, John

    2010-01-01

    Influenza virus has been found to persist in the environment for hours to days, allowing for secondary transmission of influenza via inanimate objects known as fomites. We evaluated the efficacy of heat and moisture for the decontamination of surfaces for the purpose of preventing of the spread of influenza. Aqueous suspensions of influenza A virus were deposited onto stainless steel coupons, allowed to dry under ambient conditions, and exposed to temperatures of 55°C, 60°C, or 65°C and relative humidity (RH) of 25%, 50%, or 75% for up to 1 h. Quantitative virus assays were performed on the solution used to wash the viruses from these coupons, and results were compared with the solution used to wash coupons treated similarly but left under ambient conditions. Inactivation of influenza virus on surfaces increased with increasing temperature, RH, and exposure time. Reductions of greater than 5 logs of influenza virus on surfaces were achieved at temperatures of 60 and 65°C, exposure times of 30 and 60 min, and RH of 50 and 75%. Our data also suggest that absolute humidity is a better predictor of surface inactivation than RH and allows the prediction of survival using two parameters rather than three. Modest amounts of heat and adequate moisture can provide effective disinfection of surfaces while not harming surfaces, electrical systems, or mechanical components, leaving no harmful residues behind after treatment and requiring a relatively short amount of time. PMID:20435770

  1. Calculation of the absolute free energy of a smectic-A phase

    NASA Astrophysics Data System (ADS)

    Huang, Chien-Cheng; Ramachandran, Sanoop; Ryckaert, Jean-Paul

    2014-12-01

    In this paper, we provide a scheme to compute the absolute free energy of a smectic-A phase via the "indirect method." The state of interest is connected through a three-step reversible path to a reference state. This state consists of a low-density layer of rods coupled to two external fields maintaining these rods close to the layer's plane and oriented preferably normal to the layer. The low-density free energy of the reference state can be computed on the basis of the relevant second virial coefficients between two rods coupled to the two external fields. We apply this technique to the Gay-Berne potential for calamitics with a parameter set leading to stable isotropic (I), nematic (N), smectic-A (SmA), and crystal (Cr) phases. We locate the I-SmA phase transition at low pressure and the sequence of phase transitions I-N-SmA along higher-pressure isobars and we establish the location of the I-N-SmA triple point. Close to this triple point, we show that the N-SmA transition is clearly first order. Our results are compared to the coexistence lines of the approximate phase diagram elucidated by de Miguel et al. [J. Chem. Phys. 121, 11183 (2004), 10.1063/1.1810472] established through the direct observation of the sequence of phase transitions occurring along isobars under heating or cooling sequences of runs. Finally, we discuss the potential of our technique in studying similar transitions observed on layered phases under confinement.

  2. Calculation of the absolute free energy of a smectic-A phase.

    PubMed

    Huang, Chien-Cheng; Ramachandran, Sanoop; Ryckaert, Jean-Paul

    2014-12-01

    In this paper, we provide a scheme to compute the absolute free energy of a smectic-A phase via the "indirect method." The state of interest is connected through a three-step reversible path to a reference state. This state consists of a low-density layer of rods coupled to two external fields maintaining these rods close to the layer's plane and oriented preferably normal to the layer. The low-density free energy of the reference state can be computed on the basis of the relevant second virial coefficients between two rods coupled to the two external fields. We apply this technique to the Gay-Berne potential for calamitics with a parameter set leading to stable isotropic (I), nematic (N), smectic-A (SmA), and crystal (Cr) phases. We locate the I-SmA phase transition at low pressure and the sequence of phase transitions I-N-SmA along higher-pressure isobars and we establish the location of the I-N-SmA triple point. Close to this triple point, we show that the N-SmA transition is clearly first order. Our results are compared to the coexistence lines of the approximate phase diagram elucidated by de Miguel et al. [J. Chem. Phys. 121, 11183 (2004)] established through the direct observation of the sequence of phase transitions occurring along isobars under heating or cooling sequences of runs. Finally, we discuss the potential of our technique in studying similar transitions observed on layered phases under confinement. PMID:25615118

  3. Durable low surface-energy surfaces

    NASA Technical Reports Server (NTRS)

    Willis, Paul B. (Inventor); McElroy, Paul M. (Inventor); Hickey, Gregory H. (Inventor)

    1993-01-01

    A formulation for forming a low surface-energy surface on a substrate having (i) a fluoroalkyl silane having a low surface energy part, (ii) a liquid crystal silane operable for enhancing the orientation of the molecules of the fluoroalkyl silane and for crosslinking with the fluoroalkyl silane, and, (iii) a transport medium for applying the fluoroalkyl silane and the liquid crystal silane to the surface of a substrate. In one embodiment the formulation can includes a crosslinking agent for crosslinking the fluoroalkyl silane. In another embodiment the formulation has a condensation catalyst for enhancing chemical bonding of the fluoroalkyl silane to the substrate. The transport medium can be an alcohol such as methanol or ethanol.

  4. Absolute Calibration of Image Plate for electrons at energy between 100 keV and 4 MeV

    SciTech Connect

    Chen, H; Back, N L; Eder, D C; Ping, Y; Song, P M; Throop, A

    2007-12-10

    The authors measured the absolute response of image plate (Fuji BAS SR2040) for electrons at energies between 100 keV to 4 MeV using an electron spectrometer. The electron source was produced from a short pulse laser irradiated on the solid density targets. This paper presents the calibration results of image plate Photon Stimulated Luminescence PSL per electrons at this energy range. The Monte Carlo radiation transport code MCNPX results are also presented for three representative incident angles onto the image plates and corresponding electron energies depositions at these angles. These provide a complete set of tools that allows extraction of the absolute calibration to other spectrometer setting at this electron energy range.

  5. DAQ Software Contributions, Absolute Scale Energy Calibration and Background Evaluation for the NOvA Experiment at Fermilab

    SciTech Connect

    Flumerfelt, Eric Lewis

    2015-08-01

    The NOvA (NuMI Off-axis ve [nu_e] Appearance) Experiment is a long-baseline accelerator neutrino experiment currently in its second year of operations. NOvA uses the Neutrinos from the Main Injector (NuMI) beam at Fermilab, and there are two main off-axis detectors: a Near Detector at Fermilab and a Far Detector 810 km away at Ash River, MN. The work reported herein is in support of the NOvA Experiment, through contributions to the development of data acquisition software, providing an accurate, absolute-scale energy calibration for electromagnetic showers in NOvA detector elements, crucial to the primary electron neutrino search, and through an initial evaluation of the cosmic background rate in the NOvA Far Detector, which is situated on the surface without significant overburden. Additional support work for the NOvA Experiment is also detailed, including DAQ Server Administration duties and a study of NOvA’s sensitivity to neutrino oscillations into a “sterile” state.

  6. Absolute cross sections for electronic excitations of cytosine by low energy electron impact

    PubMed Central

    Bazin, M.; Michaud, M.; Sanche, L.

    2013-01-01

    The absolute cross sections (CS) for electronic excitations of cytosine by electron impact between 5 and 18 eV were measured by electron-energy loss (EEL) spectroscopy of the molecule deposited at low coverage on an inert Ar substrate. The lowest EEL features found at 3.55 and 4.02 eV are ascribed to transitions from the ground state to the two lowest triplet 1 3A′(π→π*) and 2 3A′(π→π*) valence states of the molecule. Their energy dependent CS exhibit essentially a common maximum at about 6 eV with a value of 1.84 × 10−17 cm2 for the former and 4.94 × 10−17 cm2 for the latter. In contrast, the CS for the next EEL feature at 4.65 eV, which is ascribed to the optically allowed transition to the 2 1A′(π→π*) valence state, shows only a steep rise to about 1.04 × 10−16 cm2 followed by a monotonous decrease with the incident electron energy. The higher EEL features at 5.39, 6.18, 6.83, and 7.55 eV are assigned to the excitations of the 3 3, 1A′(π→π*), 4 1A′(π→π*), 5 1A′(π→π*), and 6 1A′(π→π*) valence states, respectively. The CS for the 3 3, 1A′ and 4 1A′ states exhibit a common enhancement at about 10 eV superimposed on a more or less a steep rise, reaching respectively a maximum of 1.27 and 1.79 × 10−16 cm2, followed by a monotonous decrease. This latter enhancement and the maximum seen at about 6 eV in the lowest triplet states correspond to the core-excited electron resonances that have been found by dissociative electron attachment experiments with cytosine in the gas phase. The weak EEL feature found at 5.01 eV with a maximum CS of 3.8 × 10−18 cm2 near its excitation threshold is attributed to transitions from the ground state to the 1 3, 1A″(n→π*) states. The monotonous rise of the EEL signal above 8 eV is attributed to the ionization of the molecule. It is partitioned into four excitation energy regions at about 8.55, 9.21, 9.83, and 11.53 eV, which correspond closely to the ionization energies of

  7. Absolute cross sections for vibrational excitations of cytosine by low energy electron impact

    PubMed Central

    Michaud, M.; Bazin, M.; Sanche, L.

    2013-01-01

    The absolute cross sections (CSs) for vibrational excitations of cytosine by electron impact between 0.5 and 18 eV were measured by electron-energy loss (EEL) spectroscopy of the molecule deposited at monolayer coverage on an inert Ar substrate. The vibrational energies compare to those that have been reported from IR spectroscopy of cytosine isolated in Ar matrix, IR and Raman spectra of poly-crystalline cytosine, and ab initio calculation. The CSs for the various H bending modes at 142 and 160 meV are both rising from their energy threshold up to 1.7 and 2.1 × 10−17 cm2 at about 4 eV, respectively, and then decrease moderately while maintaining some intensity at 18 eV. The latter trend is displayed as well for the CS assigned to the NH2 scissor along with bending of all H at 179 meV. This overall behavior in electron-molecule collision is attributed to direct processes such as the dipole, quadrupole, and polarization contributions, etc. of the interaction of the incident electron with a molecule. The CSs for the ring deformation at 61 meV, the ring deformation with N-H symmetric wag at 77 meV, and the ring deformations with symmetric bending of all H at 119 meV exhibit common enhancement maxima at 1.5, 3.5, and 5.5 eV followed by a broad hump at about 12 eV, which are superimposed on the contribution due to the direct processes. At 3.5 eV, the CS values for the 61-, 77-, and 119-meV modes reach 4.0, 3.0, and 4.5 × 10−17 cm2, respectively. The CS for the C-C and C-O stretches at 202 meV, which dominates in the intermediate EEL region, rises sharply until 1.5 eV, reaches its maximum of 5.7 × 10−17 cm2 at 3.5 eV and then decreases toward 18 eV. The present vibrational enhancements, correspond to the features found around 1.5 and 4.5 eV in electron transmission spectroscopy (ETS) and those lying within 1.5–2.1 eV, 5.2–6.8 eV, and 9.5–10.9 eV range in dissociative electron attachment (DEA) experiments with cytosine in gas phase. While the ETS features

  8. Elucidating the energetics of entropically driven protein-ligand association: calculations of absolute binding free energy and entropy.

    PubMed

    Deng, Nan-jie; Zhang, Peng; Cieplak, Piotr; Lai, Luhua

    2011-10-20

    The binding of proteins and ligands is generally associated with the loss of translational, rotational, and conformational entropy. In many cases, however, the net entropy change due to binding is positive. To develop a deeper understanding of the energetics of entropically driven protein-ligand binding, we calculated the absolute binding free energies and binding entropies for two HIV-1 protease inhibitors Nelfinavir and Amprenavir using the double-decoupling method with molecular dynamics simulations in explicit solvent. For both ligands, the calculated absolute binding free energies are in general agreement with experiments. The statistical error in the computed ΔG(bind) due to convergence problem is estimated to be ≥2 kcal/mol. The decomposition of free energies indicates that, although the binding of Nelfinavir is driven by nonpolar interaction, Amprenavir binding benefits from both nonpolar and electrostatic interactions. The calculated absolute binding entropies show that (1) Nelfinavir binding is driven by large entropy change and (2) the entropy of Amprenavir binding is much less favorable compared with that of Nelfinavir. Both results are consistent with experiments. To obtain qualitative insights into the entropic effects, we decomposed the absolute binding entropy into different contributions based on the temperature dependence of free energies along different legs of the thermodynamic pathway. The results suggest that the favorable entropic contribution to binding is dominated by the ligand desolvation entropy. The entropy gain due to solvent release from binding site appears to be more than offset by the reduction of rotational and vibrational entropies upon binding. PMID:21899337

  9. Elucidating the Energetics of Entropically Driven Protein–Ligand Association: Calculations of Absolute Binding Free Energy and Entropy

    PubMed Central

    Deng, Nan-jie; Zhang, Peng; Cieplak, Piotr; Lai, Luhua

    2014-01-01

    The binding of proteins and ligands is generally associated with the loss of translational, rotational, and conformational entropy. In many cases, however, the net entropy change due to binding is positive. To develop a deeper understanding of the energetics of entropically driven protein–ligand binding, we calculated the absolute binding free energies and binding entropies for two HIV-1 protease inhibitors Nelfinavir and Amprenavir using the double-decoupling method with molecular dynamics simulations in explicit solvent. For both ligands, the calculated absolute binding free energies are in general agreement with experiments. The statistical error in the computed ΔG(bind) due to convergence problem is estimated to be ≥2 kcal/mol. The decomposition of free energies indicates that, although the binding of Nelfinavir is driven by nonpolar interaction, Amprenavir binding benefits from both nonpolar and electrostatic interactions. The calculated absolute binding entropies show that (1) Nelfinavir binding is driven by large entropy change and (2) the entropy of Amprenavir binding is much less favorable compared with that of Nelfinavir. Both results are consistent with experiments. To obtain qualitative insights into the entropic effects, we decomposed the absolute binding entropy into different contributions based on the temperature dependence of free energies along different legs of the thermodynamic pathway. The results suggest that the favorable entropic contribution to binding is dominated by the ligand desolvation entropy. The entropy gain due to solvent release from binding site appears to be more than offset by the reduction of rotational and vibrational entropies upon binding. PMID:21899337

  10. Surface energies of elemental crystals.

    PubMed

    Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran; Winston, Donald; Sun, Wenhao; Persson, Kristin A; Ong, Shyue Ping

    2016-01-01

    The surface energy is a fundamental property of the different facets of a crystal that is crucial to the understanding of various phenomena like surface segregation, roughening, catalytic activity, and the crystal's equilibrium shape. Such surface phenomena are especially important at the nanoscale, where the large surface area to volume ratios lead to properties that are significantly different from the bulk. In this work, we present the largest database of calculated surface energies for elemental crystals to date. This database contains the surface energies of more than 100 polymorphs of about 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. Well-known reconstruction schemes are also accounted for. The database is systematically improvable and has been rigorously validated against previous experimental and computational data where available. We will describe the methodology used in constructing the database, and how it can be accessed for further studies and design of materials. PMID:27622853

  11. Surface energy of zinc. [Effective cleavage surface energy

    SciTech Connect

    Bilello, J.C.; Dew-Hughes, D.; Pucino, A.T.

    1981-01-01

    The influence of temperature and associated dislocation microstructure on the energetics of basal plane cleavage in zinc crystals has been investigated using the method of Hull, Beardmore and Valentine (HBV). A marked temperature dependence was observed in the zinc surface energy, over the range 77 to 298/sup 0/K, contrary to previous expectations. Plastic relaxation was associated with crack initiation at 77/sup 0/K, but not propagation, while at room temperature a plastic zone of 1200-1500 ..mu..m in depth was produced by crack extension. The surface energy could be estimated, independent of the usual Griffith analysis, by measuring the energy dissipation in a fully relaxed deformed zone associated with an explosively formed precursor crack. This method yielded surface energies of 0.066 to 0.079 J-m/sup -2/ which was in good agreement with previous work. It is demonstrated that the cleavage surface energy of zinc is well below the thermodynamic surface energy and that this discrepancy is not related to plastic deformation. 7 figures, 1 table.

  12. Absolute energy distributions of Al, Cu, and Ta ions produced by nanosecond laser-generated plasmas at 1013 Wcm-2

    NASA Astrophysics Data System (ADS)

    Comet, M.; Versteegen, M.; Gobet, F.; Denis-Petit, D.; Hannachi, F.; Meot, V.; Tarisien, M.

    2016-01-01

    The charge state and energy distributions of ions produced by a pulsed 1 J, 9 ns Nd:YAG laser focused onto solid aluminum, copper, and tantalum targets were measured with an electrostatic analyzer coupled with a windowless electron multiplier detector. Special attention was paid to the detector response function measurements and to the determination of the analyzer transmission. Space charge effects are shown to strongly affect this transmission. Measured absolute energy distributions are presented for several charge states. They follow Boltzmann-like functions characterized by an effective ion temperature and an equivalent accelerating voltage. These parameters exhibit power laws as a function of I λ 2 which open the possibility to predict the expected shape of the relative energy distributions of ions on a large range of laser intensities (106-1016 Wcm-2 μm2).

  13. Absolute Zero

    NASA Astrophysics Data System (ADS)

    Donnelly, Russell J.; Sheibley, D.; Belloni, M.; Stamper-Kurn, D.; Vinen, W. F.

    2006-12-01

    Absolute Zero is a two hour PBS special attempting to bring to the general public some of the advances made in 400 years of thermodynamics. It is based on the book “Absolute Zero and the Conquest of Cold” by Tom Shachtman. Absolute Zero will call long-overdue attention to the remarkable strides that have been made in low-temperature physics, a field that has produced 27 Nobel Prizes. It will explore the ongoing interplay between science and technology through historical examples including refrigerators, ice machines, frozen foods, liquid oxygen and nitrogen as well as much colder fluids such as liquid hydrogen and liquid helium. A website has been established to promote the series: www.absolutezerocampaign.org. It contains information on the series, aimed primarily at students at the middle school level. There is a wealth of material here and we hope interested teachers will draw their student’s attention to this website and its substantial contents, which have been carefully vetted for accuracy.

  14. A method for establishing absolute full-energy peak efficiency and its confidence interval for HPGe detectors

    NASA Astrophysics Data System (ADS)

    Rizwan, U.; Chester, A.; Domingo, T.; Starosta, K.; Williams, J.; Voss, P.

    2015-12-01

    A method is proposed for establishing the absolute efficiency calibration of a HPGe detector including the confidence interval in the energy range of 79.6-3451.2 keV. The calibrations were accomplished with the 133Ba, 60Co, 56Co and 152Eu point-like radioactive sources with only the 60Co source being activity calibrated to an accuracy of 2% at the 90% confidence level. All data sets measured from activity calibrated and uncalibrated sources were fit simultaneously using the linearized least squares method. The proposed fit function accounts for scaling of the data taken with activity uncalibrated sources to the data taken with the high accuracy activity calibrated source. The confidence interval for the fit was found analytically using the covariance matrix. Accuracy of the fit was below 3.5% at the 90% confidence level in the 79.6-3451.2 keV energy range.

  15. Absolute Beam Energy Measurement using Elastic ep Scattering at Thomas Jefferson National Accelerator Facility

    NASA Astrophysics Data System (ADS)

    Deur, Alexandre

    1999-10-01

    The Jefferson Lab beam energy measurement in Hall A using the elastic ep scattering will be described. This new, non-magnetic, energy measurement method allows a ( triangle E/E=10-4 ) precision. First-order corrections are canceled by the measurements of the electron and proton scattering angles for two symmetric kinematics. The measurement principle will be presented as well as the device and measurement results. Comparison with independent magnetic energy measurements of the same accuracy will be shown. This project is the result of a collaboration between the LPC: université Blaise Pascal/in2p3), Saclay and Jefferson Lab.

  16. Absolute Summ

    NASA Astrophysics Data System (ADS)

    Phillips, Alfred, Jr.

    Summ means the entirety of the multiverse. It seems clear, from the inflation theories of A. Guth and others, that the creation of many universes is plausible. We argue that Absolute cosmological ideas, not unlike those of I. Newton, may be consistent with dynamic multiverse creations. As suggested in W. Heisenberg's uncertainty principle, and with the Anthropic Principle defended by S. Hawking, et al., human consciousness, buttressed by findings of neuroscience, may have to be considered in our models. Predictability, as A. Einstein realized with Invariants and General Relativity, may be required for new ideas to be part of physics. We present here a two postulate model geared to an Absolute Summ. The seedbed of this work is part of Akhnaton's philosophy (see S. Freud, Moses and Monotheism). Most important, however, is that the structure of human consciousness, manifest in Kenya's Rift Valley 200,000 years ago as Homo sapiens, who were the culmination of the six million year co-creation process of Hominins and Nature in Africa, allows us to do the physics that we do. .

  17. Search for ultra-high energy photons using Telescope Array surface detector

    SciTech Connect

    Rubtsov, G. I.; Troitsky, S. V.; Ivanov, D.; Stokes, B. T.; Thomson, G. B.

    2011-09-22

    We search for ultra-high energy photons by analyzing geometrical properties of shower fronts of events registered by the Telescope Array surface detector. By making use of an event-by-event statistical method, we derive an upper limit on the absolute flux of primary photons with energies above 10{sup 19} eV.

  18. Momentum Distribution and Ground-State Energy of Liquid 4He at the Absolute Zero Temperature

    NASA Astrophysics Data System (ADS)

    Nishiyama, T.; Watanabe, Y.

    1980-11-01

    In the scheme of the density and phase operator approach, the momentum distribution nk and the ground-state energy E0 are obtained by employing the structure factor and the radial distribution function calculated by Chang and Campbell for the Morse dipole-dipole potential. The condensate fraction, the ratio of the occupation number of the single-particle zero-momentum state N0/N amounts to 0.096. The momentum distribution diverges as k-1 in the low-wave number limit. The ground-state energy becomes E0=-6.9NK at the mean density ρ0=0.02185Å-3.

  19. Absolute elastic differential electron scattering cross sections in the intermediate energy region. III - SF6 and UF6

    NASA Technical Reports Server (NTRS)

    Srivastava, S. K.; Trajmar, S.; Chutjian, A.; Williams, W.

    1976-01-01

    A recently developed technique has been used to measure the ratios of elastic differential electron scattering cross sections (DCS) for SF6 and UF6 to those of He at electron impact energies of 5, 10, 15, 20, 30, 40, 50, 60, and 75 eV and at scattering angles of 20 to 135 deg. In order to obtain the absolute values of DCS from these ratios, He DCS of McConkey and Preston have been employed in the 20 to 90 deg range. At angles in the 90 to 135 deg range the recently determined cross sections of Srivastava and Trajmar have been utilized. From these DCS, elastic integral and momentum transfer cross sections have been obtained.

  20. Surface meteorology and Solar Energy

    NASA Technical Reports Server (NTRS)

    Stackhouse, Paul W. (Principal Investigator)

    The Release 5.1 Surface meteorology and Solar Energy (SSE) data contains parameters formulated for assessing and designing renewable energy systems. Parameters fall under 11 categories including: Solar cooking, solar thermal applications, solar geometry, tilted solar panels, energy storage systems, surplus product storage systems, cloud information, temperature, wind, other meteorological factors, and supporting information. This latest release contains new parameters based on recommendations by the renewable energy industry and it is more accurate than previous releases. On-line plotting capabilities allow quick evaluation of potential renewable energy projects for any region of the world. The SSE data set is formulated from NASA satellite- and reanalysis-derived insolation and meteorological data for the 10-year period July 1983 through June 1993. Results are provided for 1 degree latitude by 1 degree longitude grid cells over the globe. Average daily and monthly measurements for 1195 World Radiation Data Centre ground sites are also available. [Mission Objectives] The SSE project contains insolation and meteorology data intended to aid in the development of renewable energy systems. Collaboration between SSE and technology industries such as the Hybrid Optimization Model for Electric Renewables ( HOMER ) may aid in designing electric power systems that employ some combination of wind turbines, photovoltaic panels, or diesel generators to produce electricity. [Temporal_Coverage: Start_Date=1983-07-01; Stop_Date=1993-06-30] [Spatial_Coverage: Southernmost_Latitude=-90; Northernmost_Latitude=90; Westernmost_Longitude=-180; Easternmost_Longitude=180].

  1. Absolute energy distribution in the spectra of 32 Cygni. Eclipses of 1987 and 1990

    NASA Astrophysics Data System (ADS)

    Burnashev, V. I.; Burnasheva, B. A.

    2011-06-01

    The photometric observations during 1953-1994 were used for the construction of the summary light curve for 32 Cygni in the photometric UBV-system. On the basis of energy distribution data, the spectral classes and luminosities of the components of this binary system were obtained. The column density of HI during several ingresses and egresses was estimated, suggesting that the depression at λ 3650 Å was caused by hydrogen absorption.

  2. Absolute detection efficiency of a microchannel plate detector to X rays in the 1-100 KeV energy range

    NASA Astrophysics Data System (ADS)

    Burginyon, Gary A.; Jacoby, Barry A.; Wobser, James K.; Ernst, Richard; Ancheta, Dione S.; Tirsell, Kenneth G.

    1993-02-01

    There is little information in the literature on the performance of working micro-channel plate (MCP) detectors at high x-ray energies. We have measured the absolute efficiency of a microchannel-plate-intensified, subnanosecond, one dimensional imaging x-ray detector developed at LLNL in the 1 to 100 keV range and at 1.25 MeV. The detector consists of a gold photocathode deposited on the front surface of the MCP (optimized for Ni K(subscript (alpha) ) x rays) to convert x rays to electrons, an MCP to amplify the electrons, and a fast In:CdS phosphor that converts the electron's kinetic energy to light. The phosphor is coated on a fiber-optic faceplate to transmit the light out of the vacuum system. Electrostatic focusing electrodes compress the electron current out of the MCP in one dimension while preserving spatial resolution in the other. The calibration geometry, dictated by a recent experiment, required grazing incidence x rays (15.6 degree(s)) onto the MCP detector in order to maximize deliverable current. The experiment also used a second detector made up of 0.071 in. thick BC422 plastic scintillator material from the Bicron Corporation. We compare the absolute efficiencies of these two detectors in units of optical W/cm(superscript 2) into 4 (pi) per x ray W/cm(superscript 2) incident. At 7.47 keV and 900 volts MCP bias, the MCP detector delivers approximately 1400 times more light than the scintillator detector.

  3. Measurement of Absolute Excitation Cross Sections in Highly-Charged Ions Using Electron Energy Loss and Merged Beams

    NASA Technical Reports Server (NTRS)

    Chutjian, A.; Smith, Steven J.; Lozano, J.

    2002-01-01

    There is increasing emphasis during this decade on understanding energy balance and phenomena observed in high electron temperature plasmas. The UV spectral return from FUSE, the X-ray spectral return from the HETG on Chandra and the LETGS 011 XMM-Newton are just beginning. Line emissions are almost entirely from highly-charged ions (HCIs) of C, N, 0, Ne, Mg, S, Si, Ca, and Fe. The Constellation-X mission will provide X-ray spectroscopy up to photon energies of 0.12 nm (10 keV) where primary line emitters will be HCIs. A variety of atomic parameters are required to model the stellar and solar plasma. These include cross sections for excitation, ionization, charge-exchange, X-ray emission, direct and indirect recombination, lifetimes and branching ratios, and dependences on l, m mixing by external E and B fields. In almost all cases the atomic quantities are calculated, and few comparisons to experiment have been carried out. Collision strengths and Einstein A-values are required to convert the observed spectral intensities to electron temperatures and densities in the stellar plasma. The JPL electron energy-loss and merged beam approach has been used to measure absolute collision strengths in a number of ions, with critical comparison made to the best available theories.

  4. A rare gas optics-free absolute photon flux and energy analyzer for solar and planetary observations

    NASA Technical Reports Server (NTRS)

    Judge, Darrell L.

    1994-01-01

    We have developed a prototype spectrometer for space applications requiring long term absolute EUV photon flux measurements. In this recently developed spectrometer, the energy spectrum of the incoming photons is transformed directly into an electron energy spectrum by taking advantage of the photoelectric effect in one of several rare gases at low pressures. Using an electron energy spectrometer, followed by an electron multiplier detector, pulses due to individual electrons are counted. The overall efficiency of this process can be made essentially independent of gain drifts in the signal path, and the secular degradation of optical components which is often a problem in other techniques is avoided. A very important feature of this approach is its freedom from the problem of overlapping spectral orders that plagues grating EUV spectrometers. An instrument with these features has not been flown before, but is essential to further advances in our understanding of solar EUV flux dynamics, and the coupled dynamics of terrestrial and planetary atmospheres. The detailed characteristics of this optics-free spectrometer are presented in the publications section.

  5. Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.

    PubMed

    Phipps, M J S; Fox, T; Tautermann, C S; Skylaris, C-K

    2016-07-12

    We report the development and implementation of an energy decomposition analysis (EDA) scheme in the ONETEP linear-scaling electronic structure package. Our approach is hybrid as it combines the localized molecular orbital EDA (Su, P.; Li, H. J. Chem. Phys., 2009, 131, 014102) and the absolutely localized molecular orbital EDA (Khaliullin, R. Z.; et al. J. Phys. Chem. A, 2007, 111, 8753-8765) to partition the intermolecular interaction energy into chemically distinct components (electrostatic, exchange, correlation, Pauli repulsion, polarization, and charge transfer). Limitations shared in EDA approaches such as the issue of basis set dependence in polarization and charge transfer are discussed, and a remedy to this problem is proposed that exploits the strictly localized property of the ONETEP orbitals. Our method is validated on a range of complexes with interactions relevant to drug design. We demonstrate the capabilities for large-scale calculations with our approach on complexes of thrombin with an inhibitor comprised of up to 4975 atoms. Given the capability of ONETEP for large-scale calculations, such as on entire proteins, we expect that our EDA scheme can be applied in a large range of biomolecular problems, especially in the context of drug design. PMID:27248370

  6. Probing the Crystal Structure, Composition-Dependent Absolute Energy Levels, and Electrocatalytic Properties of Silver Indium Sulfide Nanostructures.

    PubMed

    Saji, Pintu; Ganguli, Ashok K; Bhat, Mohsin A; Ingole, Pravin P

    2016-04-18

    The absolute electronic energy levels in silver indium sulfide (AIS) nanocrystals (NCs) with varying compositions and crystallographic phases have been determined by using cyclic voltammetry. Different crystallographic phases, that is, metastable cubic, orthorhombic, monoclinic, and a mixture of cubic and orthorhombic AIS NCs, were studied. The band gap values estimated from the cyclic voltammetry measurements match well with the band gap values calculated from the diffuse reflectance spectra measurements. The AIS nanostructures were found to show good electrocatalytic activity towards the hydrogen evolution reaction (HER). Our results clearly establish that the electronic and electrocatalytic properties of AIS NCs are strongly sensitive to the composition and crystal structure of AIS NCs. Monoclinic AIS was found to be the most active HER electrocatalyst, with electrocatalytic activity that is almost comparable to the MoS2 -based nanostructures reported in the literature, whereas cubic AIS was observed to be the least active of the studied crystallographic phases and compositions. In view of the HER activity and electronic band structure parameters observed herein, we hypothesize that the Fermi energy level of AIS NCs is an important factor that decides the electrocatalytic efficiency of these nanocomposites. The work presented herein, in addition to being the first of its kind regarding the composition and phase-dependence of electrochemical aspects of AIS NCs, also presents a simple solvothermal method for the synthesis of different crystallographic phases with various Ag/In molar ratios. PMID:26812447

  7. Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals.

    PubMed

    Horn, Paul R; Mao, Yuezhi; Head-Gordon, Martin

    2016-08-17

    An energy decomposition analysis (EDA) separates a calculated interaction energy into as many interpretable contributions as possible; for instance, permanent and induced electrostatics, Pauli repulsions, dispersion and charge transfer. The challenge is to construct satisfactory definitions of all terms in the chemically relevant regime where fragment densities overlap, rendering unique definitions impossible. Towards this goal, we present an improved EDA for Kohn-Sham density functional theory (DFT) with properties that have previously not been simultaneously attained. Building on the absolutely localized molecular orbital (ALMO)-EDA, this second generation ALMO-EDA is variational and employs valid antisymmetric electronic wavefunctions to produce all five contributions listed above. These contributions moreover all have non-trivial complete basis set limits. We apply the EDA to the water dimer, the T-shaped and parallel-displaced benzene dimer, the p-biphthalate dimer "anti-electrostatic" hydrogen bonding complex, the biologically relevant binding of adenine and thymine in stacked and hydrogen-bonded configurations, the triply hydrogen-bonded guanine-cytosine complex, the interaction of Cl(-) with s-triazine and with the 1,3-dimethyl imidazolium cation, which is relevant to the study of ionic liquids, and the water-formaldehyde-vinyl alcohol ter-molecular radical cationic complex formed in the dissociative photoionization of glycerol. PMID:27492057

  8. Energy conservation potential of surface modification technologies

    SciTech Connect

    Le, H.K.; Horne, D.M.; Silberglitt, R.S.

    1985-09-01

    This report assesses the energy conservation impact of surface modification technologies on the metalworking industries. The energy conservation impact of surface modification technologies on the metalworking industries is assessed by estimating their friction and wear tribological sinks and the subsequent reduction in these sinks when surface modified tools are used. Ion implantation, coatings, and laser and electron beam surface modifications are considered.

  9. Methods for Calculating the Absolute Entropy and free energy of biological systems based on ideas from Polymer Physics

    PubMed Central

    Meirovitch, Hagai

    2009-01-01

    The commonly used simulation techniques, Metropolis Monte Carlo (MC) and molecular dynamics (MD) are of a dynamical type which enables one to sample system configurations i correctly with the Boltzmann probability, PiB while the value of PiB is not provided directly; therefore, it is difficult to obtain the absolute entropy, S ~ -ln PiB, and the Helmholtz free energy, F. With a different simulation approach developed in polymer physics, a chain is grown step-by-step with transition probabilities (TPs), and thus their product is the value of the construction probability; therefore, the entropy is known. Because all exact simulation methods are equivalent, i.e. they lead to the same averages and fluctuations of physical properties, one can treat an MC or MD sample as if its members have rather been generated step-by-step. Thus, each configuration i of the sample can be reconstructed (from nothing) by calculating the TPs with which it could have been constructed. This idea applies also to bulk systems such as fluids or magnets. This approach has led earlier to the “local states” (LS) and the “hypothetical scanning” (HS) methods, which are approximate in nature. A recent development is the hypothetical scanning Monte Carlo (HSMC) (or molecular dynamics, HSMD) method which is based on stochastic TPs where all interactions are taken into account. In this respect HSMC(D) can be viewed as exact and the only approximation involved is due to insufficient MC(MD) sampling for calculating the TPs. The validity of HSMC has been established by applying it first to liquid argon, TIP3P water, self-avoiding walks, and polyglycine models, where the results for F were found to agree with those obtained by other methods. Subsequently, HSMD was applied to mobile loops of the enzymes porcine pancreatic α-amylase and acetylcholineesterase in explicit water, where the difference of F between the bound and free states of the loop was calculated. Currently HSMD is being extended for

  10. Methods for calculating the absolute entropy and free energy of biological systems based on ideas from polymer physics.

    PubMed

    Meirovitch, Hagai

    2010-01-01

    The commonly used simulation techniques, Metropolis Monte Carlo (MC) and molecular dynamics (MD) are of a dynamical type which enables one to sample system configurations i correctly with the Boltzmann probability, P(i)(B), while the value of P(i)(B) is not provided directly; therefore, it is difficult to obtain the absolute entropy, S approximately -ln P(i)(B), and the Helmholtz free energy, F. With a different simulation approach developed in polymer physics, a chain is grown step-by-step with transition probabilities (TPs), and thus their product is the value of the construction probability; therefore, the entropy is known. Because all exact simulation methods are equivalent, i.e. they lead to the same averages and fluctuations of physical properties, one can treat an MC or MD sample as if its members have rather been generated step-by-step. Thus, each configuration i of the sample can be reconstructed (from nothing) by calculating the TPs with which it could have been constructed. This idea applies also to bulk systems such as fluids or magnets. This approach has led earlier to the "local states" (LS) and the "hypothetical scanning" (HS) methods, which are approximate in nature. A recent development is the hypothetical scanning Monte Carlo (HSMC) (or molecular dynamics, HSMD) method which is based on stochastic TPs where all interactions are taken into account. In this respect, HSMC(D) can be viewed as exact and the only approximation involved is due to insufficient MC(MD) sampling for calculating the TPs. The validity of HSMC has been established by applying it first to liquid argon, TIP3P water, self-avoiding walks (SAW), and polyglycine models, where the results for F were found to agree with those obtained by other methods. Subsequently, HSMD was applied to mobile loops of the enzymes porcine pancreatic alpha-amylase and acetylcholinesterase in explicit water, where the difference in F between the bound and free states of the loop was calculated. Currently

  11. An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

    SciTech Connect

    Thirman, Jonathan Head-Gordon, Martin

    2015-08-28

    An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order Møller–Plesset perturbation theory (MP2) based on absolutely localized molecular orbitals (ALMOs), as an extension to a previous ALMO-based EDA for self-consistent field methods. It decomposes the canonical MP2 binding energy by dividing the double excitations that contribute to the MP2 wave function into classes based on how the excitations involve different molecules. The MP2 contribution to the binding energy is decomposed into four components: frozen interaction, polarization, charge transfer, and dispersion. Charge transfer is defined by excitations that change the number of electrons on a molecule, dispersion by intermolecular excitations that do not transfer charge, and polarization and frozen interactions by intra-molecular excitations. The final two are separated by evaluations of the frozen, isolated wave functions in the presence of the other molecules, with adjustments for orbital response. Unlike previous EDAs for electron correlation methods, this one includes components for the electrostatics, which is vital as adjustment to the electrostatic behavior of the system is in some cases the dominant effect of the treatment of electron correlation. The proposed EDA is then applied to a variety of different systems to demonstrate that all proposed components behave correctly. This includes systems with one molecule and an external electric perturbation to test the separation between polarization and frozen interactions and various bimolecular systems in the equilibrium range and beyond to test the rest of the EDA. We find that it performs well on these tests. We then apply the EDA to a halogen bonded system to investigate the nature of the halogen bond.

  12. Measured Absolute Cross Section of Charge Transfer in H + H2+ at Low Energy: Signature of vi = 2 and Trajectory Effects

    NASA Astrophysics Data System (ADS)

    Strom, R. A.; Bacani, K. G.; Chi, R. M.; Heczko, S. L.; Singh, B. N.; Tobar, J. A.; Vassantachart, A. K.; Andrianarijaona, V. M.; Seely, D. G.; Havener, C. C.

    2015-04-01

    Measurements of absolute cross sections of charge transfer (CT) in H + H2+--> H+ + H2 were conducted at the merged-beam apparatus at Oak Ridge National Laboratory (ORNL) in Oak Ridge, Tennessee, which can reliably create and access collision energies as low as 0.1 eV/u. The measured absolute cross section shows evidence of trajectory effects at low energy. Also, the comparison to state-to-state calculations (PRA 67 022708 (2003) suggests a strong contribution from vi = 2 of the H2+that are produced by the electron cyclotron resonance ion source. The data analysis will be presented here. Research supported by the NASA Solar & Heliospheric Physics Program NNH07ZDA001N, the Office of Fusion Energy Sciences and the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy, the National Science Foundation through Grant No. PHY-1068877.

  13. Absolute photofission cross sections for /sup 235,238/U in the energy range 11. 5--30 MeV

    SciTech Connect

    Ries, H.; Mank, G.; Drexler, J.; Heil, R.; Huber, K.; Kneissl, U.; Ratzek, R.; Stroeher, H.; Weber, T.; Wilke, W.

    1984-06-01

    Absolute photofission cross sections of /sup 235/U and /sup 238/U have been measured with quasimonoenergetic photons from e/sup +/ annihilation and direct fragment detection between 11.5 and 30 MeV. The results obtained in the energy range of the giant dipole resonance (up to 18 MeV) are compared with those from previous experiments.

  14. Ultraviolet photochemistry of buta-1,3- and buta-1,2-dienes: Laser spectroscopic absolute hydrogen atom quantum yield and translational energy distribution measurements

    SciTech Connect

    Hanf, A.; Volpp, H.-R.; Sharma, P.; Mittal, J. P.; Vatsa, R. K.

    2010-07-14

    Using pulsed H-atom Lyman-{alpha} laser-induced fluorescence spectroscopy along with a photolytic calibration approach, absolute H-atom product quantum yields of {phi}{sub H-b13d}=(0.32{+-}0.04) and {phi}{sub H-b12d}=(0.36{+-}0.04) were measured under collision-free conditions for the 193 nm gas-phase laser flash photolysis of buta-1,3- and buta-1,2-diene at room temperature, which demonstrate that nascent H-atom formation is of comparable importance for both parent molecules. Comparison of the available energy fraction, f{sub T-b13d}=(0.22{+-}0.03) and f{sub T-b12d}=(0.13{+-}0.01), released as H+C{sub 4}H{sub 5} product translational energy with results of impulsive and statistical energy partitioning modeling calculations indicates that for both, buta-1,3- and buta-1,2-diene, H-atom formation is preceded by internal conversion to the respective electronic ground state (S{sub 0}) potential energy surfaces. In addition, values of {sigma}{sub b-1,3-d-L{alpha}=}(3.5{+-}0.2)x10{sup -17} cm{sup 2} and {sigma}{sub b-1,2-d-L{alpha}=}(4.4{+-}0.2)x10{sup -17} cm{sup 2} for the previously unknown Lyman-{alpha} (121.6 nm) radiation photoabsorption cross sections of buta-1,3- and buta-1,2-diene in the gas-phase were determined.

  15. Modification of Surface Energy via Direct Laser Ablative Surface Patterning

    NASA Technical Reports Server (NTRS)

    Wohl, Christopher J., Jr. (Inventor); Belcher, Marcus A. (Inventor); Connell, John W. (Inventor); Hopkins, John W. (Inventor)

    2015-01-01

    Surface energy of a substrate is changed without the need for any template, mask, or additional coating medium applied to the substrate. At least one beam of energy directly ablates a substrate surface to form a predefined topographical pattern at the surface. Each beam of energy has a width of approximately 25 micrometers and an energy of approximately 1-500 microJoules. Features in the topographical pattern have a width of approximately 1-500 micrometers and a height of approximately 1.4-100 micrometers.

  16. Multilayer Relaxation and Surface Energies of Metallic Surfaces

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Rodriguez, Agustin M.; Ferrante, John

    1994-01-01

    The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equivalent crystal theory (ECT). A comparison with experimental and theoretical results is made for AI(210). The effect of uncertainties in the input parameters on the magnitudes and ordering of surface relaxations for this semiempirical method is estimated. A new measure of surface roughness is proposed. Predictions for the multilayer relaxations and surface energies of the (210) face of Cu and Ni are also included.

  17. Casimir energy for perturbed surfaces of revolution

    NASA Astrophysics Data System (ADS)

    Morales-Almazan, Pedro

    2016-03-01

    In this paper, we explore the zeta function arising from a small perturbation on a surface of revolution and the effect of this on the functional determinant and on the change of the Casimir energy associated with the surface.

  18. Exam Question Exchange: Potential Energy Surfaces.

    ERIC Educational Resources Information Center

    Alexander, John J., Ed.

    1988-01-01

    Presents three examination questions, graded in difficulty, that explore the topic of potential energy surfaces using a diagrammatic approach. Provides and discusses acceptable solutions including diagrams. (CW)

  19. Stability of the Free and Bound Microstates of a Mobile Loop of α-Amylase Obtained from the Absolute Entropy and Free Energy.

    PubMed

    Cheluvaraja, Srinath; Meirovitch, Hagai

    2008-01-01

    The hypothetical scanning molecular dynamics (HSMD) method is a relatively new technique for calculating the absolute entropy, S, and free energy, F, from a given sample generated by any simulation procedure. Thus, each sample conformation, i, is reconstructed by calculating transition probabilities that their product leads to the probability of i, hence to the entropy. HSMD is an exact method where all interactions are considered, and the only approximation is due to insufficient sampling. In previous studies HSMD (and HS Monte Carlo - HSMC) has been applied very successfully to liquid argon, TIP3P water, self-avoiding walks, and peptides in a α-helix, extended, and hairpin microstates. In this paper HSMD is developed further as applied to the flexible 7-residue surface loop, 304-310 (Gly-His-Gly-Ala-Gly-Gly-Ser) of the enzyme porcine pancreatic α-amylase. We are mainly interested in entropy and free energy differences ΔS = Sfree - Sbound (and ΔF=Ffree-Fbound) between the free and bound microstates of the loop, which are obtained from two separate MD samples of these microstates without the need to carry out thermodynamic integration. As for peptides, we find that relatively large systematic errors in Sfree and Sbound (and Ffree and Fbound) are cancelled in ΔS (ΔF) which is thus obtained efficiently with high accuracy, i.e., with a statistical error of 0.1-0.2 kcal/mol (T=300 K) using the AMBER force field and AMBER with the implicit solvation GB/SA. We provide theoretical arguments in support of this cancellation, discuss in detail the problems involved in the computational definition of a microstate in conformational space, suggest potential ways for enhancing efficiency further, and describe the next development where explicit water will replace implicit solvation. PMID:26619992

  20. Durable, Low-Surface-Energy Treatments

    NASA Technical Reports Server (NTRS)

    Willis, Paul B.; Mcelroy, Paul M.; Hickey, Gregory S.

    1992-01-01

    Chemical treatment for creation of durable, low-surface-energy coatings for glass, ceramics and other protonated surfaces easily applied, and creates very thin semipermanent film with extremely low surface tension. Exhibits excellent stability; surfaces retreated if coating becomes damaged or eroded. Uses include water-repellent surfaces, oil-repellent surfaces, antimigration barriers, corrosion barriers, mold-release agents, and self-cleaning surfaces. Film resists wetting by water, alcohols, hydrocarbon solvents, and silicone oil. Has moderate resistance to abrasion, such as rubbing with cloths, and compression molding to polymers and composite materials.

  1. Absolute calibration of the Agfa Structurix series films at energies between 2.7 and 6.2 keVa)

    NASA Astrophysics Data System (ADS)

    Lanier, N. E.; Cowan, J. S.

    2014-11-01

    Although photo-emulsion technology is many decades old, x-ray film still remains a key asset for diagnosing hydrodynamic features in High-Energy Density (HED) experiments. For decades, the preferred option had been Kodak's direct exposure film. After its discontinuance in 2004, the push to find alternatives began. In many situations, the Agfa Structurix series offers the most favorable substitute, but being new to the HED community, its characterization was lacking. To remedy this, recent experiments, conducted at Brookhaven's National Synchrotron Light Source, provide absolute, monochromatic calibration data for the Agfa Structurix series films at K-shell backlighter energies between 2.7 and 6.2 keV. Absolute response curves are presented for Agfa D8, D7, D4, D4sc, D3, and D2. Moreover, the transmission of each film type is also measured.

  2. Absolute cascade-free cross-sections for the 2S to 2P transition in Zn(+) using electron-energy-loss and merged-beams methods

    NASA Technical Reports Server (NTRS)

    Smith, Steven J.; Man, K.-F.; Chutjian, A.; Mawhorter, R. J.; Williams, I. D.

    1991-01-01

    Absolute cascade-free excitation cross-sections in an ion have been measured for the resonance 2S to 2P transition in Zn(+) using electron-energy-loss and merged electron-ion beams methods. Measurements were carried out at electron energies of below threshold to 6 times threshold. Comparisons are made with 2-, 5-, and 15-state close-coupling and distorted-wave theories. There is good agreement between experiment and the 15-state close-coupling cross-sections over the energy range of the calculations.

  3. Modification of surface energy in nuclear multifragmentation

    SciTech Connect

    Botvina, A. S.; Buyukcizmeci, N.; Erdogan, M.; Lukasik, J.; Mishustin, I. N.; Ogul, R.; Trautmann, W.

    2006-10-15

    Within the statistical multifragmentation model we study modifications of the surface and symmetry energy of primary fragments in the freeze-out volume. The ALADIN experimental data on multifragmentation obtained in reactions induced by high-energy projectiles with different neutron richness are analyzed. We have extracted the isospin dependence of the surface energy coefficient at different degrees of fragmentation. We conclude that the surface energy of hot fragments produced in multifragmentation reactions differs from the values extracted for isolated nuclei at low excitation. At high fragment multiplicity, it becomes nearly independent of the neutron content of the fragments.

  4. Absolute calibration of photostimulable image plate detectors used as (0.5-20 MeV) high-energy proton detectors.

    PubMed

    Mancić, A; Fuchs, J; Antici, P; Gaillard, S A; Audebert, P

    2008-07-01

    In this paper, the absolute calibration of photostimulable image plates (IPs) used as proton detectors is presented. The calibration is performed in a wide range of proton energies (0.5-20 MeV) by exposing simultaneously the IP and calibrated detectors (radiochromic films and solid state detector CR39) to a source of broadband laser-accelerated protons, which are spectrally resolved. The final result is a calibration curve that enables retrieving the proton number from the IP signal. PMID:18681694

  5. Teaching Absolute Value Meaningfully

    ERIC Educational Resources Information Center

    Wade, Angela

    2012-01-01

    What is the meaning of absolute value? And why do teachers teach students how to solve absolute value equations? Absolute value is a concept introduced in first-year algebra and then reinforced in later courses. Various authors have suggested instructional methods for teaching absolute value to high school students (Wei 2005; Stallings-Roberts…

  6. Solar energy converter using surface plasma waves

    NASA Technical Reports Server (NTRS)

    Anderson, L. M. (Inventor)

    1984-01-01

    Sunlight is dispersed over a diffraction grating formed on the surface of a conducting film on a substrate. The angular dispersion controls the effective grating period so that a matching spectrum of surface plasmons is excited for parallel processing on the conducting film. The resulting surface plasmons carry energy to an array of inelastic tunnel diodes. This solar energy converter does not require different materials for each frequency band, and sunlight is directly converted to electricity in an efficient manner by extracting more energy from the more energetic photons.

  7. Absolute calibration of Kodak Biomax-MS film response to x rays in the 1.5- to 8-keV energy range

    SciTech Connect

    Marshall, F. J.; Knauer, J. P.; Anderson, D.; Schmitt, B. L

    2006-10-15

    The absolute response of Kodak Biomax-MS film to x rays in the range from 1.5- to 8-keV has been measured using a laboratory electron-beam generated x-ray source. The measurements were taken at specific line energies by using Bragg diffraction to produce monochromatic beams of x rays. Multiple exposures were taken on Biomax MS film up to levels exceeding optical densities of 2 as measured by a microdensitometer. The absolute beam intensity for each exposure was measured with a Si(Li) detector. Additional response measurements were taken with Kodak direct exposure film (DEF) so as to compare the results of this technique to previously published calibrations. The Biomax-MS results have been fitted to a semiempirical mathematical model (Knauer et al., these proceedings). Users of the model can infer absolute fluences from observed exposure levels at either interpolated or extrapolated energies. To summarize the results: Biomax MS has comparable sensitivity to DEF film below 3 keV but has reduced sensitivity above 3 keV ({approx}50%). The lower exposure results from thinner emulsion layers, designed for use with phosphor screens. The ease with which Biomax-MS can be used in place of DEF (same format film, same developing process, and comparable sensitivity) makes it a good replacement.

  8. Absolute calibration of Kodak Biomax-MS film response to x rays in the 1.5- to 8-keV energy range

    NASA Astrophysics Data System (ADS)

    Marshall, F. J.; Knauer, J. P.; Anderson, D.; Schmitt, B. L.

    2006-10-01

    The absolute response of Kodak Biomax-MS film to x rays in the range from 1.5- to 8-keV has been measured using a laboratory electron-beam generated x-ray source. The measurements were taken at specific line energies by using Bragg diffraction to produce monochromatic beams of x rays. Multiple exposures were taken on Biomax MS film up to levels exceeding optical densities of 2 as measured by a microdensitometer. The absolute beam intensity for each exposure was measured with a Si (Li) detector. Additional response measurements were taken with Kodak direct exposure film (DEF) so as to compare the results of this technique to previously published calibrations. The Biomax-MS results have been fitted to a semiempirical mathematical model (Knauer et al., these proceedings). Users of the model can infer absolute fluences from observed exposure levels at either interpolated or extrapolated energies. To summarize the results: Biomax MS has comparable sensitivity to DEF film below 3keV but has reduced sensitivity above 3keV (˜50%). The lower exposure results from thinner emulsion layers, designed for use with phosphor screens. The ease with which Biomax-MS can be used in place of DEF (same format film, same developing process, and comparable sensitivity) makes it a good replacement.

  9. Absolute Calibration of Kodak Biomax-MS Film Response to X Rays in the 1.5- to 8-keV Energy Range

    SciTech Connect

    Marshall, F.J.; Knauer, J.P.; Anderson, D.; Schmitt, B.L.

    2006-09-28

    The absolute response of Kodak Biomax-MS film to x rays in the range from 1.5- to 8-keV has been measured using a laboratory e-beam generated x-ray source. The measurements were taken at specific line energies by using Bragg diffraction to produce monochromatic beams of x rays. Multiple exposures were taken on Biomax MS film up to levels exceeding optical densities of 2 as measured by a microdensitometer. The absolute beam intensity for each exposure was measured with a Si(Li) detector. Additional response measurements were taken with Kodak direct exposure film (DEF) so as to compare the results of this technique to previously published calibrations.

  10. Surface effects in Si interstitial formation energies

    NASA Astrophysics Data System (ADS)

    Mattsson, Ann E.; Wixom, Ryan R.; Armiento, Rickard

    2007-03-01

    We are calculating Si self-interstitial formation energies using Density Functional Theory and several different exchange-correlation energy functionals. We show that the difference in results obtained with the LDA, PBE, PW91, and AM05 [1] functionals can be explained by the functionals' different surface intrinsic errors. We explain why surface effects are important for formation energies of interstitials in semi-conductors. Surface effects have previously been studied for metal vacancy formation energies. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. [1] R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005).

  11. Theoretical studies of potential energy surfaces

    SciTech Connect

    Harding, L.B.

    1995-07-01

    MRCI (configuration interaction) calculations were used to examine possible pathways for the O{sub 2} + CCH reaction. The H{sub 2} + CN potential surface was examined. An initial survey was made of the HCl + CN potential energy surface at a low level of theory.

  12. Surface energy characterization of sandstone rocks

    NASA Astrophysics Data System (ADS)

    Arsalan, Naveed; Palayangoda, Sujeewa S.; Burnett, Daniel J.; Buiting, Johannes J.; Nguyen, Quoc P.

    2013-08-01

    The fundamental forces of adhesion are responsible for the spreading of fluids such as crude oil/brine on the reservoir rock surface. These physico-chemical interactions determine the surface energetics of a reservoir and thus their wetting phenomena. Inverse Gas Chromatography (IGC) is introduced to characterize the surface energy of sandstones (Ottawa sand and Berea sandstone). The surface chemistry of the sandstone rocks is further elucidated using X-ray diffraction (XRD) and X-ray Photoelectron Spectroscopy (XPS) techniques. The behavior of the polar and non-polar interaction forces was investigated at varying water coverage and at different temperatures. The results indicated that in general as the water coverage increased, the Lifshitz-van der Waals component of surface energy decreased to nearly that of the bulk water, while the acid-base component also showed a decreasing trend. The Lifshitz-van der Waals component of surface energy always decreased with increase in temperature, while the acid-base properties showed contrasting trends in line with changes in surface chemistry of the sandstones, due to the change in temperature. Finally, the wetting properties arising in reservoir sandstones were related to the surface chemistry of the reservoir fluids and their interactions with the reservoir rock surface.

  13. Eosinophil count - absolute

    MedlinePlus

    Eosinophils; Absolute eosinophil count ... the white blood cell count to give the absolute eosinophil count. ... than 500 cells per microliter (cells/mcL). Normal value ranges may vary slightly among different laboratories. Talk ...

  14. Absolute cross sections for the dissociation of hydrogen cluster ions in high-energy collisions with helium atoms

    SciTech Connect

    Eden, S.; Tabet, J.; Samraoui, K.; Louc, S.; Farizon, B.; Farizon, M.; Ouaskit, S.; Maerk, T. D.

    2006-02-15

    Absolute dissociation cross sections are reported for H{sub n}{sup +} clusters of varied mass (n=3,5,...,35) following collisions with He atoms at 60 keV/amu. Initial results have been published previously for a smaller range of cluster sizes [Ouaskit et al., Phys. Rev. A 49, 1484 (1994)]. The present extended study includes further experimental results, reducing the statistical errors associated with the absolute cross sections. The previously suggested quasilinear dependence of the H{sub n}{sup +} dissociation cross sections upon n is developed with reference to expected series of geometrical shells of H{sub 2} molecules surrounding a H{sub 3}{sup +} core. Recent calculations identify n=9 as corresponding to the first closed H{sub 2} shell [e.g., Stich et al., J. Chem. Phys. 107, 9482 (1997)]. Recurrence of the distinct characteristics observed in the dissociation-cross-section dependence upon cluster size around n=9 provides the basis for the presently proposed subsequent closed shells at n=15, 21, 27, and 33, in agreement with the calculations of Nagashima et al. [J. Phys. Chem. 96, 4294 (1992)].

  15. A global potential energy surface and dipole moment surface for silane.

    PubMed

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

    2015-12-28

    A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level ab initio theory. The PES, CBS-F12(HL), reproduces all four fundamental term values for (28)SiH4 with sub-wavenumber accuracy, resulting in an overall root-mean-square error of 0.63 cm(-1). The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit, and incorporates a range of higher-level additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, and scalar relativistic effects. Systematic errors in computed intra-band rotational energy levels are reduced by empirically refining the equilibrium geometry. The resultant Si-H bond length is in excellent agreement with previous experimental and theoretical values. Vibrational transition moments, absolute line intensities of the ν3 band, and the infrared spectrum for (28)SiH4 including states up to J = 20 and vibrational band origins up to 5000 cm(-1) are calculated and compared with available experimental results. The DMS tends to marginally overestimate the strength of line intensities. Despite this, band shape and structure across the spectrum are well reproduced and show good agreement with experiment. We thus recommend the PES and DMS for future use. PMID:26723681

  16. A global potential energy surface and dipole moment surface for silane

    SciTech Connect

    Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Thiel, Walter

    2015-12-28

    A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level ab initio theory. The PES, CBS-F12{sup HL}, reproduces all four fundamental term values for {sup 28}SiH{sub 4} with sub-wavenumber accuracy, resulting in an overall root-mean-square error of 0.63 cm{sup −1}. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit, and incorporates a range of higher-level additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, and scalar relativistic effects. Systematic errors in computed intra-band rotational energy levels are reduced by empirically refining the equilibrium geometry. The resultant Si–H bond length is in excellent agreement with previous experimental and theoretical values. Vibrational transition moments, absolute line intensities of the ν{sub 3} band, and the infrared spectrum for {sup 28}SiH{sub 4} including states up to J = 20 and vibrational band origins up to 5000 cm{sup −1} are calculated and compared with available experimental results. The DMS tends to marginally overestimate the strength of line intensities. Despite this, band shape and structure across the spectrum are well reproduced and show good agreement with experiment. We thus recommend the PES and DMS for future use.

  17. A global potential energy surface and dipole moment surface for silane

    NASA Astrophysics Data System (ADS)

    Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Thiel, Walter

    2015-12-01

    A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level ab initio theory. The PES, CBS-F12HL, reproduces all four fundamental term values for 28SiH4 with sub-wavenumber accuracy, resulting in an overall root-mean-square error of 0.63 cm-1. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit, and incorporates a range of higher-level additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, and scalar relativistic effects. Systematic errors in computed intra-band rotational energy levels are reduced by empirically refining the equilibrium geometry. The resultant Si-H bond length is in excellent agreement with previous experimental and theoretical values. Vibrational transition moments, absolute line intensities of the ν3 band, and the infrared spectrum for 28SiH4 including states up to J = 20 and vibrational band origins up to 5000 cm-1 are calculated and compared with available experimental results. The DMS tends to marginally overestimate the strength of line intensities. Despite this, band shape and structure across the spectrum are well reproduced and show good agreement with experiment. We thus recommend the PES and DMS for future use.

  18. Sorption Energy Maps of Clay Mineral Surfaces

    SciTech Connect

    Cygan, Randall T.; Kirkpatrick, R. James

    1999-07-19

    A molecular-level understanding of mineral-water interactions is critical for the evaluation and prediction of the sorption properties of clay minerals that may be used in various chemical and radioactive waste disposal methods. Molecular models of metal sorption incorporate empirical energy force fields, based on molecular orbital calculations and spectroscopic data, that account for Coulombic, van der Waals attractive, and short-range repulsive energies. The summation of the non-bonded energy terms at equally-spaced grid points surrounding a mineral substrate provides a three dimensional potential energy grid. The energy map can be used to determine the optimal sorption sites of metal ions on the exposed surfaces of the mineral. By using this approach, we have evaluated the crystallographic and compositional control of metal sorption on the surfaces of kaolinite and illite. Estimates of the relative sorption energy and most stable sorption sites are derived based on a rigid ion approximation.

  19. Harnessing surface plasmons for solar energy conversion

    NASA Technical Reports Server (NTRS)

    Anderson, L. M.

    1983-01-01

    NASA research on the feasibility of solar-energy conversion using surface plasmons is reviewed, with a focus on inelastic-tunnel-diode techniques for power extraction. The need for more efficient solar converters for planned space missions is indicated, and it is shown that a device with 50-percent efficiency could cost up to 40 times as much per sq cm as current Si cells and still be competitive. The parallel-processing approach using broadband carriers and tunable diodes is explained, and the physics of surface plasmons on metal surfaces is outlined. Technical problems being addressed include phase-matching sunlight to surface plasmons, minimizing ohmic losses and reradiation in energy transport, coupling into the tunnels by mode conversion, and gaining an understanding of the tunnel-diode energy-conversion process. Diagrams illustrating the design concepts are provided.

  20. Surface Energy Balance System (SEBS) Handbook

    SciTech Connect

    Cook, DR

    2011-02-14

    A Surface Energy Balance System (SEBS) has been installed collocated with each deployed ECOR system at the Southern Great Plains (SGP), North Slope of Alaska (NSA), Tropical Western Pacific (TWP), ARM Mobile Facility 1 (AMF1), and ARM Mobile Facility 2 (AMF2). The surface energy balance system consists of upwelling and downwelling solar and infrared radiometers within one net radiometer, a wetness sensor, and soil measurements. The SEBS measurements allow the comparison of ECOR sensible and latent heat fluxes with the energy balance determined from the SEBS and provide information on wetting of the sensors for data quality purposes.

  1. Surface energy and surface tension at holes and cracks

    NASA Technical Reports Server (NTRS)

    Rajapakse, Y. D. S.

    1975-01-01

    The concept of surface tension and surface energy of solids was used by Griffith to obtain a criterion for the extension of cracks in brittle materials. Griffith, however, neglected the stresses due to the normal traction at the crack implied by the surface tension. A complete solution to the problem of an elliptic hole in an infinite plate with surface tension loading at the hole is given. Complex potentials are given in closed form in terms of elliptic integrals of the first, second, and third kinds. Stress distributions are studied. For a flat crack, the nature of the singularity at the tip is shown to be radically different from that usually encountered in fracture mechanics. The implications of our analysis for theories of fracture in brittle materials are discussed.

  2. Global energy fluctuations in a turbulent surface

    NASA Astrophysics Data System (ADS)

    Bandi, Mahesh; Goldburg, Walter

    2004-11-01

    This is a study of global energy fluctutions in the surface of turbulently stirred water (Taylor microscale Reynold's number, Re = 150). Tracer particles that float on the surface are uniformly distributed at t = 0, and their subsequent time evolution is tracked. The positions and velocities of the floaters are recorded with an overhead camera. The quantity of interest is the rate of change of average kinetic energy \\varepsilon = 1/2d < v^2 > /dt. The brackets denote an average over areas of size greater than and less than integral scale L = 3.5 cm. The particles form a strongly compressible system, unlike the fluid on which they float. The floaters measure the horizontal components of the velocity at the surface and freely exchange kinetic energy with the bulk. The results are compared with the theory of Pumir and Shraiman (J. Stat. Phys. 113, 693 (2003)), who relate \\varepsilon to a global average energy dissipation term calculated using smooth particle hydrodynamics.

  3. Surface free energy characterization of powders

    NASA Astrophysics Data System (ADS)

    Yildirim, Ismail

    2001-12-01

    Microcalorimetric measurements and contact angle measurements were conducted to study the surface chemistry of powdered minerals. The contact angle measurements were conducted on both flat and powdered talc samples, and the results were used to determine the surface free energy components using Van Oss-Chaudhury-Good (OCG) equation. It was found that the surface hydrophobicity of talc increases with decreasing particle size. At the same time, both the Lifshitz-van der Waals (gammasLW) and the Lewis acid-base (gammas AB) components (and, hence, the total surface free energy (gammas)) decrease with decreasing particle size. Heats of immersion measurements were conducted using a flow microcalorimeter on a number of powdered talc samples. The results were then used to calculate the contact angles using a rigorous thermodynamic relation. The measured heat of immersion values in water and calculated contact angles showed that the surface hydrophobicity of talc samples increase with decreasing particle size, which agrees with the direct contact angle measurements. The microcalorimetric and direct contact angle measurements showed that acid-base interactions play a crucial role in the interaction between talc and liquid. Using the Van Oss-Chaudhury-Good's surface free energy components model, various talc powders were characterized in terms of their acidic and basic properties. It was found that the magnitude of the Lewis electron donor, gamma s-, and the Lewis electron acceptor, gamma s+, components of surface free energy is directly related to the particle size. The heats of adsorption of butanol on various talc samples from n-heptane solution were also determined using a flow microcalorimeter. It was found that the total surface free energy (gammas) at the basal plane surface of talc is much lower than the total surface free energy at the edge surface. Furthermore, the effects of the surface free energies of solids during separation from each other by flotation and

  4. Quantification of surface amorphous content using dispersive surface energy: the concept of effective amorphous surface area.

    PubMed

    Brum, Jeffrey; Burnett, Daniel

    2011-09-01

    We investigate the use of dispersive surface energy in quantifying surface amorphous content, and the concept of effective amorphous surface area is introduced. An equation is introduced employing the linear combination of surface area normalized square root dispersive surface energy terms. This equation is effective in generating calibration curves when crystalline and amorphous references are used. Inverse gas chromatography is used to generate dispersive surface energy values. Two systems are investigated, and in both cases surface energy data collected for physical mixture samples comprised of amorphous and crystalline references fits the predicted response with good accuracy. Surface amorphous content of processed lactose samples is quantified using the calibration curve, and interpreted within the context of effective amorphous surface area. Data for bulk amorphous content is also utilized to generate a thorough picture of how disorder is distributed throughout the particle. An approach to quantifying surface amorphous content using dispersive surface energy is presented. Quantification is achieved by equating results to an effective amorphous surface area based on reference crystalline, and amorphous materials. PMID:21725707

  5. Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach

    NASA Astrophysics Data System (ADS)

    Yoo, Su-Hyun; Lee, Ji-Hwan; Jung, Young-Kwang; Soon, Aloysius

    2016-01-01

    A fast and efficient way to calculate and generate an accurate surface energy database (of more than several million surface energy data points) for all bcc and fcc metals is proposed based on an effective pair-wise-potential model. The accuracy of this model is rigorously tested and verified by employing density functional theory calculations, which shows good agreement within a mean absolute error of 0.03 eV/atom. The surface energy database generated by this model is then visualized and mapped in various ways; namely, the surface energy as a function of relative orientation, a orientation-dependent stereographic projection (the so-called Wulff net), and Gibbs-Wulff construction of the equilibrium crystal shape, for comparison and analysis. The Wulff nets (drawn with several million surface energy data points) provide us with characteristic surface energy maps of these cubic metals. In an attempt to explain the surface energy anomaly in bcc Li, we demonstrate how our effective-pair-potential-derived Wulff net can clearly discriminate the strong influence of the second- and third-nearest-neighbor bonds on the high-Miller-index surface energetics of bcc Li.

  6. Surface Plasmon-Assisted Solar Energy Conversion.

    PubMed

    Dodekatos, Georgios; Schünemann, Stefan; Tüysüz, Harun

    2016-01-01

    The utilization of localized surface plasmon resonance (LSPR) from plasmonic noble metals in combination with semiconductors promises great improvements for visible light-driven photocatalysis, in particular for energy conversion. This review summarizes the basic principles of plasmonic photocatalysis, giving a comprehensive overview about the proposed mechanisms for enhancing the performance of photocatalytically active semiconductors with plasmonic devices and their applications for surface plasmon-assisted solar energy conversion. The main focus is on gold and, to a lesser extent, silver nanoparticles in combination with titania as semiconductor and their usage as active plasmonic photocatalysts. Recent advances in water splitting, hydrogen generation with sacrificial organic compounds, and CO2 reduction to hydrocarbons for solar fuel production are highlighted. Finally, further improvements for plasmonic photocatalysts, regarding performance, stability, and economic feasibility, are discussed for surface plasmon-assisted solar energy conversion. PMID:26092694

  7. Study of hair surface energy and conditioning.

    PubMed

    Gao, Timothy; He, Yingxia; Landa, Peter; Tien, Jung-Mei

    2011-01-01

    A new test method has been developed to determine surface energy of hair fibers through measurements of contact angles at two hair/liquid interfaces. By measuring changes in surface energy of the same hair fiber before and after a cosmetic treatment, effects of active ingredients and the performance of tested formulations can be evaluated.The establishment of the method is based on Fowkes theory (1,2) described with two components, a dispersive and a non-dispersive component. The non-polar liquid used in this study was diiodomethane, and the polar liquid was benzyl alcohol. A Kruss 100 Tensiometer was used to measure contact angles of hair fibers. Virgin dark brown and regular bleached hairs were treated with selected conditioner formulations. Reductions in combing forces of hair tresses before and after respective treatments were correlated with decreases in average surface energy of hair fibers obtained from the corresponding tresses.Experimental results indicate that the average surface energy of hair fibers treated with conditioners decreases and the hydrophobicity of the hair surface increases, the results correlate well with the reduction in combing forces after respective treatments. This research work provides a new methodology to evaluate/screen conditioning performance of hair care ingredients and formulations for development of better products. PMID:21635842

  8. Absolute dose measurements by means of a small cylindrical ionization chamber for very high dose per pulse high energy electron beams

    SciTech Connect

    Karaj, E.; Righi, S.; Di Martino, F.

    2007-03-15

    Very high dose per pulse (3-13 cGy/pulse) high energy electron beams are currently produced by special linear accelerators (linac) dedicated to Intra Operative Radiation Therapy (IORT). The electron beams produced by such linacs are collimated by special Perspex applicators of various size and cylindrically shaped. The biggest problems from the dosimetric point of view are caused by the high dose-per-pulse values and the use of inclined applicators. In this work measurements of absolute dose for the inclined applicators were done by using a small cylindrical ionization chamber, type CC01 (Wellhofer), a parallel plane ionization chamber type Markus (PTW 23343) and radiochromic films type EBT. We show a method which allows calculating the quality correction factors for CC01 chamber with an uncertainty of 1% and the absolute dose value for the inclined applicators using CC01 with an uncertainty of 3.1% for electron beams of energy of 6 and 7 MeV produced by the linac dedicated to IORT Novac7.

  9. Surface layer effect on nuclear deformation energy

    NASA Astrophysics Data System (ADS)

    Kolomietz, V. M.; Sanzhur, A. I.; Reznychenko, B. V.

    2016-03-01

    In this paper, we apply the direct variational method to derive the nuclear deformation energy. The extended Thomas-Fermi approximation (ETFA) for the energy functional with Skyrme forces is used. We study the influence of the finite surface layer of the nuclear density profile function on the formation of the fission barrier and the scission configuration. Comparison of the variational approach with the traditional liquid drop model (LDM) is presented. We show the sensitivity of the numerical results to the surface diffuseness parameter.

  10. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Levin, Eugene

    1993-01-01

    A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

  11. Small angle neutron scattering on an absolute intensity scale and the internal surface of diatom frustules from three species of differing morphologies.

    PubMed

    Garvey, C J; Strobl, M; Percot, A; Saroun, J; Haug, J; Vyverman, W; Chepurnov, V A; Ferris, J M

    2013-05-01

    The internal nanostructure of the diatoms Cyclotella meneghiniana, Seminavis robusta and Achnanthes subsessilis was investigated using small angle neutron scattering (SANS) to examine thin biosilica samples, consisting of isotropic (powder) from their isolated cell walls. The interpretation of SANS data was assisted by several other measurements. The N2 adsorption, interpreted within the Branuer-Emmet-Teller isotherm, yielded the specific surface area of the material. Fourier transform infrared (FTIR) and Raman spectroscopy indicates that the isolated material is amorphous silica with small amounts of organic cell wall materials acting as a filling material between the silica particles. A two-phase (air and amorphous silica) model was used to interpret small angle neutron scattering data. After correction for instrumental resolution, the measurements on two SANS instruments covered an extended range of scattering vectors 0.0011 nm(-1) < q < 5.6 nm(-1), giving an almost continuous SANS curve over a range of scattering vectors, q, on an absolute scale of intensity for each sample. Each of the samples gave a characteristic scattering curve where log (intensity) versus log (q) has a -4 dependence, with other features superimposed. In the high-q regime, departure from this behaviour was observed at a length-scales equivalent to the proposed unitary silica particle. The limiting Porod scattering law was used to determine the specific area per unit of volume of each sample illuminated by the neutron beam. The Porod behaviour, and divergence from this behaviour, is discussed in terms of various structural features and the proposed mechanisms for the bio-assembly of unitary silica particles in frustules. PMID:23377745

  12. Stable Electron Beams With Low Absolute Energy Spread From a LaserWakefield Accelerator With Plasma Density Ramp Controlled Injection

    SciTech Connect

    Geddes, Cameron G.R.; Cormier-Michel, E.; Esarey, E.; Leemans,W.P.; Nakamura, K.; Panasenko, D.; Plateau, Guillaume R.; Schroeder, CarlB.; Toth, Csaba; Cary, J.R.

    2007-06-25

    Laser wakefield accelerators produce accelerating gradientsup to hundreds of GeV/m, and recently demonstrated 1-10 MeV energy spreadat energies up to 1 GeV using electrons self-trapped from the plasma.Controlled injection and staging may further improve beam quality bycircumventing tradeoffs between energy, stability, and energyspread/emittance. We present experiments demonstrating production of astable electron beam near 1 MeV with hundred-keV level energy spread andcentral energy stability by using the plasma density profile to controlselfinjection, and supporting simulations. Simulations indicate that suchbeams can be post accelerated to high energies,potentially reducingmomentum spread in laser acceleratorsby 100-fold or more.

  13. Comparison of high energy gamma rays from absolute value of b greater than 30 deg with the galactic neutral hydrogen distribution

    NASA Technical Reports Server (NTRS)

    Ozel, M. E.; Ogelman, H.; Tumer, T.; Fichtel, C. E.; Hartman, R. C.; Kniffen, D. A.; Thompson, F. J.

    1978-01-01

    High-energy gamma-ray (energy above 35 MeV) data from the SAS 2 satellite have been used to compare the intensity distribution of gamma rays with that of neutral hydrogen (H I) density along the line of sight, at high galactic latitudes (absolute values greater than 30 deg). A model has been constructed for the case where the observed gamma-ray intensity has been assumed to be the sum of a galactic component proportional to the H I distribution plus an isotropic extragalactic emission. A chi-squared test of the model parameters indicates that about 30% of the total high-latitude emission may originate within the Galaxy.

  14. Absolute nuclear material assay

    DOEpatents

    Prasad, Manoj K.; Snyderman, Neal J.; Rowland, Mark S.

    2012-05-15

    A method of absolute nuclear material assay of an unknown source comprising counting neutrons from the unknown source and providing an absolute nuclear material assay utilizing a model to optimally compare to the measured count distributions. In one embodiment, the step of providing an absolute nuclear material assay comprises utilizing a random sampling of analytically computed fission chain distributions to generate a continuous time-evolving sequence of event-counts by spreading the fission chain distribution in time.

  15. Absolute nuclear material assay

    DOEpatents

    Prasad, Manoj K.; Snyderman, Neal J.; Rowland, Mark S.

    2010-07-13

    A method of absolute nuclear material assay of an unknown source comprising counting neutrons from the unknown source and providing an absolute nuclear material assay utilizing a model to optimally compare to the measured count distributions. In one embodiment, the step of providing an absolute nuclear material assay comprises utilizing a random sampling of analytically computed fission chain distributions to generate a continuous time-evolving sequence of event-counts by spreading the fission chain distribution in time.

  16. Surface energies of semiconductors by the energy density method

    NASA Astrophysics Data System (ADS)

    Yu, Min; Martin, Richard M.

    2008-03-01

    Energy Density formalism within the first-principles pseudopotential density functional theory has been proposed by Chetty and Martin^1 in 1990s. Although the energy density function is non-unique, nevertheless integrals over surface regions provide unique results for surface energies, and calculations have been carried out by several groups^2,3 to study the polar surfaces and interfaces of solid state systems such as GaAs (111) and (111) polar surfaces. In our work, we apply this method to wurtzite CdSe to determine the energy of of various polar surfaces such as (0001),(0001), and non-polar surfaces such as (1010),(1120), from which we can estimate the equilibrium crystal shape for large nanoclusters. 1. N. Chetty and Richard M. Martin, Phys. Rev. B 45, 6074 (1992). 2. K. Rapcewicz, B. Chen, B. Yakobson, and J. Bernholc, Phys. Rev. B 57, 7281 (1998). 3. N. Moll, A. Kley, E. Pehlke, and M. Scheffler, Phys. Rev. B 54, 8844 (1996).

  17. Exploring multidimensional free energy surfaces of peptides

    NASA Astrophysics Data System (ADS)

    Wang, Yan; Kuczera, Krzysztof

    1997-03-01

    A new statistical mechanics thermodynamic integration method is presented, enabling exploration of multidimensional conformational free energy surfaces of large flexible molecules. In this approach a single molecular dynamics simulation in which a set of coordinates has been constrained to fixed values yields the free energy gradient with respect to all coordinates in the set. The availability of the multidimensional gradient opens new possibilities for exploration of molecular conformational free energy surfaces, including free energy optimization to locate free energy minima, calculation of higher free energy derivatives, and finding optimal free energy paths between states. Additionally, choosing of all "soft" degrees of freedom as the constrained set leads to accelerated convergence of averages, effectively overcoming the sampling problem of free energy simulations. Two applications of the method are presented: Helical states of model peptides. For model peptides (Ala)n and (Aib)n where n=6,8,10 and Aib is α-methylalanine in vacuum, free energy maps and free energy optimization in φ-ψ space are used to locate free energy minima corresponding to α-, π- and 3_10-helical structures. The stability of the minima is characterized by calculating numerical second derivatives of the free energy. Free energy decomposition is employed to reveal the molecular mechanism for the improved stability of the 3_10h relative to the ah in Aib-containing peptides. DPDPE peptide pre-organization. For the linear form of the opioid peptide DPDPE in aqueous solution, the effective local sampling made possible by fixing all soft degrees of freedom is used to calculate the free energy difference between the open and cyclic-like structures, providing an estimate of the free energy of pre-organizing the peptide for disulfide bond formation. The open structure was found to be more stable by 4.0 ± 0.8 kcal/mol. The cyclic-like conformation was much better solvated than the open

  18. Role of Modeling When Designing for Absolute Energy Use Intensity Requirements in a Design-Build Framework: Preprint

    SciTech Connect

    Hirsch, A.; Pless, S.; Guglielmetti, R.; Torcellini, P. A.; Okada, D.; Antia, P.

    2011-03-01

    The Research Support Facility was designed to use half the energy of an equivalent minimally code-compliant building, and to produce as much renewable energy as it consumes on an annual basis. These energy goals and their substantiation through simulation were explicitly included in the project's fixed firm price design-build contract. The energy model had to be continuously updated during the design process and to match the final building as-built to the greatest degree possible. Computer modeling played a key role throughout the design process and in verifying that the contractual energy goals would be met within the specified budget. The main tool was a whole building energy simulation program. Other models were used to provide more detail or to complement the whole building simulation tool. Results from these specialized models were fed back into the main whole building simulation tool to provide the most accurate possible inputs for annual simulations. This paper will detail the models used in the design process and how they informed important program and design decisions on the path from preliminary design to the completed building.

  19. The Surface Energy Budget in Urban Environments

    NASA Astrophysics Data System (ADS)

    Twine, T. E.; Snyder, P. K.; Hertel, W.

    2011-12-01

    Urban heat islands (UHIs) occur when urban and suburban areas experience elevated temperatures relative to their rural surroundings because of differences in vegetation cover, buildings and other development, and infrastructure. Most cities in the United States are warming at twice the rate of the outlying rural areas and the planet as a whole. This difference in temperature is proportional to the size of the city and can be in excess of 2-5°C during the daytime and as much as 10°C at night. UHIs can exacerbate the warming during heat waves and play a role in additional heat-related mortality, an increase in tropospheric ozone, and economic losses that total in the billions of dollars from excess energy consumption. Many cities are experimenting with strategies to reduce urban warming. A number of mitigation strategies involve manipulating the surface energy budget to either reduce the amount of solar radiation absorbed at the surface or offset absorbed energy through latent cooling. Options include using building materials with different properties of reflectivity and emissivity, increasing the reflectivity of parking lots, covering roofs with vegetation, and increasing the amount of vegetation overall through tree planting or increasing green space. The goal of the Islands in the Sun project is to understand the formation and behavior of urban heat islands and to mitigate their effects through sensible city engineering and design practices. Methods include analysis of global remotely sensed datasets, the development of a reduced-complexity urban model, and evaluation of measurements made in the Twin Cities Metropolitan Area (TCMA). The TCMA is a 7,700 square kilometer urban and suburban region located in east central Minnesota that includes the two cities of Minneapolis and Saint Paul. Mitigation of the UHI in northern latitude cities, such as the TCMA, is a challenge because (1) residents in more northerly cities are more likely to suffer heat-related illness

  20. Energy Conversion over Super-hydrophobic Surfaces

    NASA Astrophysics Data System (ADS)

    Zhao, Hui; Zhai, Shengjie

    2015-11-01

    The streaming potential generated by a pressure-driven flow over a charged slip-stick surface with an arbitrary double layer thickness is both theoretically and experimentally studied. To understand the impact of the slip, the streaming potential is compared against that over a homogenously charged smooth surface. Our results indicate that the streaming potential over a super-hydrophobic surface only can be enhanced under certain conditions. In addition, the Onsager relation which directly relates the magnitude of electro-osmotic effect to that of the streaming current effect has been explicitly proved to be valid for thin and thick double layers and homogeneously charged super-hydrophobic surfaces. Comparisons between the streaming current and electro-osmotic mobility for an arbitrary electric double layer thickness under various conditions indicate that the Onsager relation seems applicable for arbitrary weakly charged super-hydrophobic surfaces though there is no general proof. Knowledge of the streaming potential over a slip-stick surface can provide guidance for designing novel and efficient microfluidic energy-conversion devices using super-hydrophobic surfaces. The work was supported by the NSF Grant No. ECCS-1509866.

  1. Energy flow and energy dissipation in a free surface.

    NASA Astrophysics Data System (ADS)

    Goldburg, Walter; Cressman, John

    2005-11-01

    Turbulent flows on a free surface are strongly compressible [1] and do not conserve energy in the absence of viscosity as bulk fluids do. Despite violation of assumptions essential to Kolmogorov's theory of 1941 (K41) [2, 3], surface flows show strong agreement with Kolmogorov scaling, though intermittency is larger there. Steady state turbulence is generated in a tank of water, and the spatially averaged energy flux is measured from the four-fifth's law at each instant of time. Likewise, the energy dissipation rate as measured from velocity gradients is also a random variable in this experiment. The energy flux - dissipation rate cross-correlation is measured to be correlated in incompressible bulk flows, but strongly anti-correlated on the surface. We argue that the reason for this discrepancy between surface and bulk flows is due to compressible effects present on the surface. [1] J. R. Cressman, J. Davoudi, W. I. Goldburg, and J. Schumacher, New Journal of Physics, 6, 53, 2004. [2] U. Frisch. Turbulence: The legacy of A. N. Kolmogorov, Cambridge University Press, Cambridge, 1995. [3] A. N. Kolmogorov, Doklady Akad. Nauk SSSR, 32, 16, 1941.

  2. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1994-01-01

    Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

  3. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1990-01-01

    The objective was to obtain accurate potential energy surfaces (PES's) for a number of reactions which are important in the H/N/O combustion process. The interest in this is centered around the design of the SCRAM jet engine for the National Aerospace Plane (NASP), which was envisioned as an air-breathing hydrogen-burning vehicle capable of reaching velocities as large as Mach 25. Preliminary studies indicated that the supersonic flow in the combustor region of the scram jet engine required accurate reaction rate data for reactions in the H/N/O system, some of which was not readily available from experiment. The most important class of combustion reactions from the standpoint of the NASP project are radical recombinaton reactions, since these reactions result in most of the heat release in the combustion process. Theoretical characterizations of the potential energy surfaces for these reactions are presented and discussed.

  4. A measurement of the absolute energy spectra of galactic cosmic rays during the 1976-77 solar minimum

    NASA Technical Reports Server (NTRS)

    Derrickson, J. H.; Parnell, T. A.; Austin, R. W.; Selig, W. J.; Gregory, J. C.

    1992-01-01

    An instrument designed to measure elemental cosmic ray abundances from boron to nickel in the energy region 0.5-2.0 GeV/nucl was flown on a high altitude balloon from Sioux Falls, South Dakota, on 30 September through 1 October 1976 at an average atmospheric depth of about 5 g/sq cm. Differential energy spectra of B, C, N, O, Ne, Mg, Si and Fe, extrapolated to the top of the atmosphere, were measured. The float altitude exposure of 17 h ended near Alpena, Michigan. The flight trajectory maintained a north easterly heading out of Sioux Falls traversing the upper midwest region between 84 and 97 deg west longitude while remaining between 43.5 and 45 deg north latitude. The maximum vertical cut-off for this flight path was 1.77 GV or 0.35 GeV/nucl.

  5. Solar energy conversion using surface plasmons for broadband energy transport

    NASA Technical Reports Server (NTRS)

    Anderson, L. M.

    1982-01-01

    A new strategy for efficient solar energy conversion based on parallel processing with surface plasmons is introduced. The approach is unique in identifying: (1) a broadband carrier with suitable range for energy transport, and (2) a technique to extract more energy from the more energetic photons, without sequential losses or unique materials for each frequency band. The aim is to overcome the fundamental losses associated with the broad solar spectrum and to achieve a higher level of spectrum splitting than has been possible in semiconductor systems.

  6. Absolute neutrino mass measurements

    NASA Astrophysics Data System (ADS)

    Wolf, Joachim

    2011-10-01

    The neutrino mass plays an important role in particle physics, astrophysics and cosmology. In recent years the detection of neutrino flavour oscillations proved that neutrinos carry mass. However, oscillation experiments are only sensitive to the mass-squared difference of the mass eigenvalues. In contrast to cosmological observations and neutrino-less double beta decay (0v2β) searches, single β-decay experiments provide a direct, model-independent way to determine the absolute neutrino mass by measuring the energy spectrum of decay electrons at the endpoint region with high accuracy. Currently the best kinematic upper limits on the neutrino mass of 2.2eV have been set by two experiments in Mainz and Troitsk, using tritium as beta emitter. The next generation tritium β-experiment KATRIN is currently under construction in Karlsruhe/Germany by an international collaboration. KATRIN intends to improve the sensitivity by one order of magnitude to 0.2eV. The investigation of a second isotope (137Rh) is being pursued by the international MARE collaboration using micro-calorimeters to measure the beta spectrum. The technology needed to reach 0.2eV sensitivity is still in the R&D phase. This paper reviews the present status of neutrino-mass measurements with cosmological data, 0v2β decay and single β-decay.

  7. Absolute neutrino mass measurements

    SciTech Connect

    Wolf, Joachim

    2011-10-06

    The neutrino mass plays an important role in particle physics, astrophysics and cosmology. In recent years the detection of neutrino flavour oscillations proved that neutrinos carry mass. However, oscillation experiments are only sensitive to the mass-squared difference of the mass eigenvalues. In contrast to cosmological observations and neutrino-less double beta decay (0v2{beta}) searches, single {beta}-decay experiments provide a direct, model-independent way to determine the absolute neutrino mass by measuring the energy spectrum of decay electrons at the endpoint region with high accuracy.Currently the best kinematic upper limits on the neutrino mass of 2.2eV have been set by two experiments in Mainz and Troitsk, using tritium as beta emitter. The next generation tritium {beta}-experiment KATRIN is currently under construction in Karlsruhe/Germany by an international collaboration. KATRIN intends to improve the sensitivity by one order of magnitude to 0.2eV. The investigation of a second isotope ({sup 137}Rh) is being pursued by the international MARE collaboration using micro-calorimeters to measure the beta spectrum. The technology needed to reach 0.2eV sensitivity is still in the R and D phase. This paper reviews the present status of neutrino-mass measurements with cosmological data, 0v2{beta} decay and single {beta}-decay.

  8. SURFACE SYMMETRY ENERGY OF NUCLEAR ENERGY DENSITY FUNCTIONALS

    SciTech Connect

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

    2010-12-20

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

  9. Determination of the surface energy distributions of different processed lactose.

    PubMed

    Thielmann, Frank; Burnett, Daniel J; Heng, Jerry Y Y

    2007-11-01

    Particulate interactions between drug and lactose carrier in dry powder inhaler formulations are affected by the heterogenous energy distribution on the surface of the individual compounds. A new method based on Inverse Gas Chromatography at finite concentration is applied to study the energy heterogeneity of untreated, milled, and recrystallized lactose of similar particle size distribution. Energy distributions for the dispersive surface energy and the specific free energy of ethanol are obtained. Milling causes an increase in surface energy due to formation of amorphous regions. Untreated and recrystallized materials have similar surface energies at low surface coverages but show clear differences in energy distribution. PMID:18058321

  10. Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.

    PubMed

    Carvalho, Nathalia F; Pliego, Josefredo R

    2015-10-28

    Absolute single-ion solvation free energy is a very useful property for understanding solution phase chemistry. The real solvation free energy of an ion depends on its interaction with the solvent molecules and on the net potential inside the solute cavity. The tetraphenyl arsonium-tetraphenyl borate (TATB) assumption as well as the cluster-continuum quasichemical theory (CC-QCT) approach for Li(+) solvation allows access to a solvation scale excluding the net potential. We have determined this free energy scale investigating the solvation of the lithium ion in water (H2O), acetonitrile (CH3CN) and dimethyl sulfoxide (DMSO) solvents via the CC-QCT approach. Our calculations at the MP2 and MP4 levels with basis sets up to the QZVPP+diff quality, and including solvation of the clusters and solvent molecules by the dielectric continuum SMD method, predict the solvation free energy of Li(+) as -116.1, -120.6 and -123.6 kcal mol(-1) in H2O, CH3CN and DMSO solvents, respectively (1 mol L(-1) standard state). These values are compatible with the solvation free energy of the proton of -253.4, -253.2 and -261.1 kcal mol(-1) in H2O, CH3CN and DMSO solvents, respectively. Deviations from the experimental TATB scale are only 1.3 kcal mol(-1) in H2O and 1.8 kcal mol(-1) in DMSO solvents. However, in the case of CH3CN, the deviation reaches a value of 9.2 kcal mol(-1). The present study suggests that the experimental TATB scale is inconsistent for CH3CN. A total of 125 values of the solvation free energy of ions in these three solvents were obtained. These new data should be useful for the development of theoretical solvation models. PMID:26395146

  11. An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

    SciTech Connect

    Azar, R. Julian; Head-Gordon, Martin

    2012-01-14

    We propose a wave function-based method for the decomposition of intermolecular interaction energies into chemically-intuitive components, isolating both mean-field- and explicit correlation-level contributions. We begin by solving the locally-projected self-consistent field for molecular interactions equations for a molecular complex, obtaining an intramolecularly polarized reference of self-consistently optimized, absolutely-localized molecular orbitals (ALMOs), determined with the constraint that each fragment MO be composed only of atomic basis functions belonging to its own fragment. As explicit inter-electronic correlation is integral to an accurate description of weak forces underlying intermolecular interaction potentials, namely, coordinated fluctuations in weakly interacting electronic densities, we add dynamical correlation to the ALMO polarized reference at the coupled-cluster singles and doubles level, accounting for explicit dispersion and charge-transfer effects, which map naturally onto the cluster operator. We demonstrate the stability of energy components with basis set extension, follow the hydrogen bond-breaking coordinate in the C{sub s}-symmetry water dimer, decompose the interaction energies of dispersion-bound rare gas dimers and other van der Waals complexes, and examine charge transfer-dominated donor-acceptor interactions in borane adducts. We compare our results with high-level calculations and experiment when possible.

  12. Absolute solvation free energy of Li{sup +} and Na{sup +} ions in dimethyl sulfoxide solution: A theoretical ab initio and cluster-continuum model study

    SciTech Connect

    Westphal, Eduard; Pliego, Josefredo R. Jr.

    2005-08-15

    The solvation of the lithium and sodium ions in dimethyl sulfoxide solution was theoretically investigated using ab initio calculations coupled with the hybrid cluster-continuum model, a quasichemical theory of solvation. We have investigated clusters of ions with up to five dimethyl sulfoxide (DMSO) molecules, and the bulk solvent was described by a dielectric continuum model. Our results show that the lithium and sodium ions have four and five DMSO molecules into the first coordination shell, and the calculated solvation free energies are -135.5 and -108.6 kcal mol{sup -1}, respectively. These data suggest a solvation free energy value of -273.2 kcal mol{sup -1} for the proton in dimethyl sulfoxide solution, a value that is more negative than the present uncertain experimental value. This and previous studies on the solvation of ions in water solution indicate that the tetraphenylarsonium tetraphenylborate assumption is flawed and the absolute value of the free energy of transfer of ions from water to DMSO solution is higher than the present experimental values.

  13. Absolute biological needs.

    PubMed

    McLeod, Stephen

    2014-07-01

    Absolute needs (as against instrumental needs) are independent of the ends, goals and purposes of personal agents. Against the view that the only needs are instrumental needs, David Wiggins and Garrett Thomson have defended absolute needs on the grounds that the verb 'need' has instrumental and absolute senses. While remaining neutral about it, this article does not adopt that approach. Instead, it suggests that there are absolute biological needs. The absolute nature of these needs is defended by appeal to: their objectivity (as against mind-dependence); the universality of the phenomenon of needing across the plant and animal kingdoms; the impossibility that biological needs depend wholly upon the exercise of the abilities characteristic of personal agency; the contention that the possession of biological needs is prior to the possession of the abilities characteristic of personal agency. Finally, three philosophical usages of 'normative' are distinguished. On two of these, to describe a phenomenon or claim as 'normative' is to describe it as value-dependent. A description of a phenomenon or claim as 'normative' in the third sense does not entail such value-dependency, though it leaves open the possibility that value depends upon the phenomenon or upon the truth of the claim. It is argued that while survival needs (or claims about them) may well be normative in this third sense, they are normative in neither of the first two. Thus, the idea of absolute need is not inherently normative in either of the first two senses. PMID:23586876

  14. Low Energy Nuclear Reaction Products at Surfaces

    NASA Astrophysics Data System (ADS)

    Nagel, David J.

    2008-03-01

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

  15. Absolute calibration of optical flats

    DOEpatents

    Sommargren, Gary E.

    2005-04-05

    The invention uses the phase shifting diffraction interferometer (PSDI) to provide a true point-by-point measurement of absolute flatness over the surface of optical flats. Beams exiting the fiber optics in a PSDI have perfect spherical wavefronts. The measurement beam is reflected from the optical flat and passed through an auxiliary optic to then be combined with the reference beam on a CCD. The combined beams include phase errors due to both the optic under test and the auxiliary optic. Standard phase extraction algorithms are used to calculate this combined phase error. The optical flat is then removed from the system and the measurement fiber is moved to recombine the two beams. The newly combined beams include only the phase errors due to the auxiliary optic. When the second phase measurement is subtracted from the first phase measurement, the absolute phase error of the optical flat is obtained.

  16. Theoretical studies of potential energy surfaces.

    SciTech Connect

    Harding, L. B.

    2006-01-01

    The goal of this program is to calculate accurate potential energy surfaces for both reactive and nonreactive systems. To do this the electronic Schroedinger equation must be solved. Our approach starts with multiconfiguration self-consistent field (MCSCF) reference wave functions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Dynamical electron correlation effects are included via multireference, singles and doubles configuration interaction (MRCI) calculations. With this approach, we are able to provide chemically useful predictions of the energetics for many systems. A second aspect of this program is the development of techniques to fit multi-dimensional potential surfaces to convenient, global, analytic functions that can then be used in dynamics calculations.

  17. Surface Energy Reduction In Fibrous Monotectic Structures

    NASA Astrophysics Data System (ADS)

    Sandlin, A. C.; Schaefer, R. J.

    1991-08-01

    A study has been made of the morphology of directionally solidified CuAl-Pb monotectic alloys. The structure consisted of a hexagonal array of Pb rods in a Cu-based matrix. In addition, highly curved grain boundaries in the Cu-based matrix with lens-shaped Pb fibers on the boundary and a “denuded zone” depleted of Pb rods were observed. Existence of these boundaries is shown to reduce the overall surface energy of the system leading to the formation of the highly curved grain boundaries.

  18. Theoretical studies of potential energy surfaces

    SciTech Connect

    Harding, L.B.

    1993-12-01

    The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.

  19. Nanoengineered Surfaces for Thermal Energy Conversion

    NASA Astrophysics Data System (ADS)

    Bhatia, Bikram; Preston, Daniel J.; Bierman, David M.; Miljkovic, Nenad; Lenert, Andrej; Enright, Ryan; Nam, Youngsuk; Lopez, Ken; Dou, Nicholas; Sack, Jean; Chan, Walker R.; Celanović, Ivan; Soljačić, Marin; Wang, Evelyn N.

    2015-12-01

    We provide an overview of the impact of using nanostructured surfaces to improve the performance of solar thermophotovoltaic (STPV) energy conversion and condensation systems. We demonstrated STPV system efficiencies of up to 3.2%, compared to ≤1% reported in the literature, made possible by nanophotonic engineering of the absorber and emitter. For condensation systems, we showed enhanced performance by using scalable superhydrophobic nanostructures via jumping-droplet condensation. Furthermore, we observed that these jumping droplets carry a residual charge which causes the droplets to repel each other mid-flight. Based on this finding of droplet residual charge, we demonstrated electric-field-enhanced condensation and jumping-droplet electrostatic energy harvesting.

  20. Surface Energy Balance System (SEBS) Handbook

    SciTech Connect

    Cook, D. R.

    2016-01-01

    A Surface Energy Balance System (SEBS) has been installed collocated with each deployed Eddy Correlation Flux Measurement System (ECOR) at the Atmospheric Radiation Measurement (ARM) Climate Research Facility’s Southern Great Plains (SGP) site, North Slope of Alaska (NSA) site, first ARM Mobile Facility (AMF1), second ARM Mobile Facility (AMF2), and third ARM Mobile Facility (AMF3) at Oliktok Point (OLI). A SEBS was also deployed with the Tropical Western Pacific (TWP) site, before it was decommissioned. Data from these sites, including the retired TWP, are available in the ARM Data Archive. The SEBS consists of upwelling and downwelling solar and infrared radiometers within one net radiometer, a wetness sensor, and soil measurements. The SEBS measurements allow the comparison of ECOR sensible and latent heat fluxes with the energy balance determined from the SEBS and provide information on wetting of the sensors for data quality purposes.

  1. Dynamic wormholes, antitrapped surfaces, and energy conditions

    SciTech Connect

    Hochberg, D.; Visser, M.

    1998-08-01

    It is by now apparent that topology is too crude a tool to accurately characterize a generic traversable wormhole. In two earlier papers we developed a complete characterization of generic but static traversable wormholes, and in the present paper extend the discussion to arbitrary time-dependent (dynamical) wormholes. A local definition of a wormhole throat, free from assumptions about asymptotic flatness, symmetries, future and past null infinities, embedding diagrams, topology, and even time dependence is developed that accurately captures the essence of what a wormhole throat is, and where it is located. Adapting and extending a suggestion due to Page, we define a wormhole throat to be a marginally anti-trapped surface, that is, a closed two-dimensional spatial hypersurface such that one of the two future-directed null geodesic congruences orthogonal to it is just beginning to diverge. Typically a dynamic wormhole will possess {ital two} such throats, corresponding to the two orthogonal null geodesic congruences, and these two throats will not coincide (though they do coalesce into a single throat in the static limit). The divergence property of the null geodesics at the marginally anti-trapped surface generalizes the {open_quotes}flare-out{close_quotes} condition for an arbitrary wormhole. We derive theorems regarding violations of the null energy condition (NEC) at and near these throats and find that, even for wormholes with arbitrary time dependence, the violation of the NEC is a generic property of wormhole throats. We also discuss wormhole throats in the presence of fully antisymmetric torsion and find that the energy condition violations {ital cannot} be dumped into the torsion degrees of freedom. Finally by means of a concrete example we demonstrate that even temporary suspension of energy-condition violations is incompatible with the flare-out property of dynamic throats. {copyright} {ital 1998} {ital The American Physical Society}

  2. The absolute path command

    2012-05-11

    The ap command traveres all symlinks in a given file, directory, or executable name to identify the final absolute path. It can print just the final path, each intermediate link along with the symlink chan, and the permissions and ownership of each directory component in the final path. It has functionality similar to "which", except that it shows the final path instead of the first path. It is also similar to "pwd", but it canmore » provide the absolute path to a relative directory from the current working directory.« less

  3. The absolute path command

    SciTech Connect

    Moody, A.

    2012-05-11

    The ap command traveres all symlinks in a given file, directory, or executable name to identify the final absolute path. It can print just the final path, each intermediate link along with the symlink chan, and the permissions and ownership of each directory component in the final path. It has functionality similar to "which", except that it shows the final path instead of the first path. It is also similar to "pwd", but it can provide the absolute path to a relative directory from the current working directory.

  4. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1988-01-01

    The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

  5. Correlation between surface free energy and anchoring energy of 6CHBT on polyimide surface

    NASA Astrophysics Data System (ADS)

    Borycki, Jerzy; Okulska-Bozek, Malgorzata; Kedzierski, Jerzy; Kojdecki, Marek A.

    2002-06-01

    Polyimides were prepared in the classical two-step method via poly(amic acids). Poly(amic acids) were obtained from 3,3',4,4'-biphenyltetracarboxylic dianhydride (BPDA), 4,4'- (hexafluoroisopropylidene)diphthalic anhydride (6FDA), pyromellitic dianhydride (PMDA), 3,3',4,4'- diphenylsulfonetetracarboxylic dianhydride (DSDA), 4,4'- oxydiphthalic anhydride (ODPA) and amines 4,4'-oxydianiline (ODA), 1,3-phenylenediamine (MPD), 1,4-phenylenediamine (PPD), 4,4'-diaminodiphenylmethane (MDA), 4,4'- ethylenedianiline (DAB), 2,4,6-trimethyl-1,3- phenylenediamine (TMPD), 4-methyl-1,3-phenylenediamine (MMPD) and 2,3,5,6-tetramethyl-1,4-phenylenediamine (DAD) in dimethylformamide. The indium tin oxide (ITO)-glass plates were spin-coated with the poly(amic acids) solutions and dried. A thermal imidization process was then carried out at 250 degree(s)C for 4 h. In this study the anchoring energies of 6CHBT molecules were evaluated on rubbing aligning layers of PI films. The polar anchoring energy coefficient was determined by wedge cell method. The surface free energy and its components of polyimide layers were determined by measuring the contact angles of water, ethylene glycol, formamide and diiodomethane drops on the rubbing polymer surfaces. The Lifshitz-van der Waals and acidic-basic components of surface free energies were found from van Oss equation.

  6. Development of reference states for use in absolute free energy calculations of atomic clusters with application to 55-atom Lennard-Jones clusters in the solid and liquid states

    NASA Astrophysics Data System (ADS)

    Amon, L. M.; Reinhardt, W. P.

    2000-09-01

    In this paper four reference states allowing computation of the absolute internal free energies of solid and liquid clusters are introduced and implemented. Three of these are introduced for the first time. Two of these references are useful for highly fluctional liquidlike clusters while the other two are appropriate for more rigid solidlike clusters. These reference states are combined with a finite time variational method to obtain upper and lower bounds to the absolute free energies of clusters of Lennard-Jones (LJ) atoms, LJ4 and LJ55, allowing the efficiency of each of the four reference states to be elucidated. The optimal references are then applied to obtain upper and lower bounds to the internal free energies (the absolute free energy in the cluster center of mass frame) of LJ55 over a series of fixed temperatures including the solid-liquid coexistence regime. The reversible scaling method, recently introduced by de Koning, Antonelli, and Yip, is then used to extend the results over a continuous range of temperatures. Estimation of the rotational free energy allows comparisons to free energies of LJ55 in the nonrotating center of mass frame as estimated by Doye and Wales.

  7. Particle engineering in pharmaceutical solids processing: surface energy considerations.

    PubMed

    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

  8. High-level ab initio potential energy surfaces and vibrational energies of H2CS

    NASA Astrophysics Data System (ADS)

    Yachmenev, Andrey; Yurchenko, Sergei N.; Ribeyre, Tristan; Thiel, Walter

    2011-08-01

    Six-dimensional (6D) potential energy surfaces (PESs) of H2CS have been generated ab initio using the recently proposed explicitly correlated (F12) singles and doubles coupled cluster method including a perturbational estimate of connected triple excitations, CCSD(T)-F12b [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] in conjunction with F12-optimized correlation consistent basis sets. Core-electron correlation, high-order correlation, scalar relativistic, and diagonal Born-Oppenheimer terms were included as additive high-level (HL) corrections. The resulting 6D PESs were represented by analytical functions which were used in variational calculations of the vibrational term values below 5000 cm-1. The best PESs obtained with and without the HL corrections, VQZ-F12* HL and VQZ-F12*, reproduce the fundamental vibrational wavenumbers with mean absolute deviations of 1.13 and 1.22 cm-1, respectively. A detailed analysis of the effects of the HL corrections shows how the VQZ-F12 results benefit from error cancellation. The present purely ab initio PESs will be useful as starting points for empirical refinements towards an accurate "spectroscopic" PES of H2CS.

  9. Determination of Multidimensional Intermolecular Potential Energy Surfaces

    NASA Astrophysics Data System (ADS)

    Cohen, Ronald Carl

    High resolution spectroscopy of the low frequency van der Waals vibrations (also referred to as Vibration -Rotation-Tunneling (VRT) spectroscopy) in weakly bound complexes provides the means to probe intermolecular forces with unprecedented detail and precision. We present an overview of the experimental information on intermolecular forces and intermolecular dynamics which has been obtained by far infrared VRT spectroscopy of 18 complexes. We then turn to a detailed examination of the Ar-H_2O complex, a simple prototype for the study of intermolecular forces. The measurement and analysis of 9 VRT bands is described. These data are first used to obtain a qualitative description of the intermolecular potential energy surface (IPS). A new simple and efficient method for calculating the eigenvalues of the multidimensional intermolecular dynamics on the IPS has been developed. This algorithm (an adaptation of the Collocation Method) was then used in a direct fit to obtain an accurate and detailed description of the intermolecular forces acting within the Ar-H_2O complex.

  10. Energy transduction in surface photonic crystals

    NASA Astrophysics Data System (ADS)

    Yang, Fuchyi

    2011-12-01

    This dissertation is a detailed investigation of the fabrication, design, characterization, and understanding of physical principles of energy transduction in surface photonic crystals which are engineered for various applications. One-dimensional photonic crystals are engineered as optically tunable reflectance filters for lambda = 632.8 nm wavelength light by incorporating azobenzene liquid crystal dye molecules into the photonic crystal structure. Optical energy is transduced to accomplish mechanical work by exciting the dye molecules into different physical configurations, leading to changes in the optical properties of the dye molecules, namely their refractive index. This mechanism is used to tune the reflection resonance of the photonic crystal filter. The spectral and temporal optical tuning response of the photonic crystal filter due to excitation light at lambda = 532 nm is characterized. Modulation of the transmitted and reflected lambda = 632.8 nm light is achieved at microsecond time response. Two-dimensional photonic crystals are also investigated as reflectance filters for lambda = 532 nm wavelength light. Both optically tunable and static reflectance filters are studied. Again, azobenzene liquid crystal molecules are incorporated into the photonic crystal to achieve optical tuning of the reflectance wavelength. In this case, the lambda = 532 nm wavelength light is used for self-modulation. That is, the light serves both to optically tune the photonic crystal filter as well as to modulate its own reflection efficiency through the photonic crystal filter. Moreover, stacking of multiple photonic crystals into a single filter is studied for both static and optically tunable photonic crystal filters. It is shown that this approach improves the performance of the photonic crystal reflectance filter by increasing its optical density and its angular tolerance at the reflection wavelength of lambda = 532 nm. Additionally, surface photonic crystals are

  11. Surface binding energies of beryllium/tungsten alloys

    NASA Astrophysics Data System (ADS)

    Gyoeroek, Michael; Kaiser, Alexander; Sukuba, Ivan; Urban, Jan; Hermansson, Kersti; Probst, Michael

    2016-04-01

    Binding energies of beryllium and tungsten atoms on surfaces of the alloys Be2W and Be12W were obtained from density functional theory calculations. Values of 4.08-5.63 eV for beryllium and 6.81-10.04 eV for tungsten were obtained. An analytical force field agrees for beryllium, but its tungsten surface atoms are too strongly bound. The surface binding energies of Be and W on Be12W surfaces is slightly smaller than on the pure Be and W surfaces, respectively. For higher tungsten content, i.e. for Be2W, the situation is more complicated. For some surfaces of this alloy the surface binding energies are enhanced while for others they are diminished, compared to the pure metal surfaces. The dependency of the cohesive energy on the mole fraction follows a linear relationship.

  12. Cosmology with negative absolute temperatures

    NASA Astrophysics Data System (ADS)

    Vieira, J. P. P.; Byrnes, Christian T.; Lewis, Antony

    2016-08-01

    Negative absolute temperatures (NAT) are an exotic thermodynamical consequence of quantum physics which has been known since the 1950's (having been achieved in the lab on a number of occasions). Recently, the work of Braun et al. [1] has rekindled interest in negative temperatures and hinted at a possibility of using NAT systems in the lab as dark energy analogues. This paper goes one step further, looking into the cosmological consequences of the existence of a NAT component in the Universe. NAT-dominated expanding Universes experience a borderline phantom expansion (w < ‑1) with no Big Rip, and their contracting counterparts are forced to bounce after the energy density becomes sufficiently large. Both scenarios might be used to solve horizon and flatness problems analogously to standard inflation and bouncing cosmologies. We discuss the difficulties in obtaining and ending a NAT-dominated epoch, and possible ways of obtaining density perturbations with an acceptable spectrum.

  13. Semiconductor surface sublimation energies and atom-atom interactions

    NASA Technical Reports Server (NTRS)

    Krishnamurthy, Srinivasan; Berding, M. A.; Sher, A.; Chen, A.-B.

    1990-01-01

    The energy required to remove an atom from semiconductor surfaces is calculated using a Green's-function approach. Contrary to intuition, it is found that, in some cases, less energy is needed to remove an atom from the nearly full surface than from a nearly empty surface. The results are explained in terms of the relative energies of anion and cation dangling bonds, and the charge transfers between them. The deducted effective pair-interaction energies and their effects on surface morphology and growth perfection are discussed.

  14. Electronic Absolute Cartesian Autocollimator

    NASA Technical Reports Server (NTRS)

    Leviton, Douglas B.

    2006-01-01

    An electronic absolute Cartesian autocollimator performs the same basic optical function as does a conventional all-optical or a conventional electronic autocollimator but differs in the nature of its optical target and the manner in which the position of the image of the target is measured. The term absolute in the name of this apparatus reflects the nature of the position measurement, which, unlike in a conventional electronic autocollimator, is based absolutely on the position of the image rather than on an assumed proportionality between the position and the levels of processed analog electronic signals. The term Cartesian in the name of this apparatus reflects the nature of its optical target. Figure 1 depicts the electronic functional blocks of an electronic absolute Cartesian autocollimator along with its basic optical layout, which is the same as that of a conventional autocollimator. Referring first to the optical layout and functions only, this or any autocollimator is used to measure the compound angular deviation of a flat datum mirror with respect to the optical axis of the autocollimator itself. The optical components include an illuminated target, a beam splitter, an objective or collimating lens, and a viewer or detector (described in more detail below) at a viewing plane. The target and the viewing planes are focal planes of the lens. Target light reflected by the datum mirror is imaged on the viewing plane at unit magnification by the collimating lens. If the normal to the datum mirror is parallel to the optical axis of the autocollimator, then the target image is centered on the viewing plane. Any angular deviation of the normal from the optical axis manifests itself as a lateral displacement of the target image from the center. The magnitude of the displacement is proportional to the focal length and to the magnitude (assumed to be small) of the angular deviation. The direction of the displacement is perpendicular to the axis about which the

  15. Precise Measurement of the Absolute Fluorescence Yield

    NASA Astrophysics Data System (ADS)

    Ave, M.; Bohacova, M.; Daumiller, K.; Di Carlo, P.; di Giulio, C.; San Luis, P. Facal; Gonzales, D.; Hojvat, C.; Hörandel, J. R.; Hrabovsky, M.; Iarlori, M.; Keilhauer, B.; Klages, H.; Kleifges, M.; Kuehn, F.; Monasor, M.; Nozka, L.; Palatka, M.; Petrera, S.; Privitera, P.; Ridky, J.; Rizi, V.; D'Orfeuil, B. Rouille; Salamida, F.; Schovanek, P.; Smida, R.; Spinka, H.; Ulrich, A.; Verzi, V.; Williams, C.

    2011-09-01

    We present preliminary results of the absolute yield of fluorescence emission in atmospheric gases. Measurements were performed at the Fermilab Test Beam Facility with a variety of beam particles and gases. Absolute calibration of the fluorescence yield to 5% level was achieved by comparison with two known light sources--the Cherenkov light emitted by the beam particles, and a calibrated nitrogen laser. The uncertainty of the energy scale of current Ultra-High Energy Cosmic Rays experiments will be significantly improved by the AIRFLY measurement.

  16. ABSOLUTE POLARIMETRY AT RHIC.

    SciTech Connect

    OKADA; BRAVAR, A.; BUNCE, G.; GILL, R.; HUANG, H.; MAKDISI, Y.; NASS, A.; WOOD, J.; ZELENSKI, Z.; ET AL.

    2007-09-10

    Precise and absolute beam polarization measurements are critical for the RHIC spin physics program. Because all experimental spin-dependent results are normalized by beam polarization, the normalization uncertainty contributes directly to final physics uncertainties. We aimed to perform the beam polarization measurement to an accuracy Of {Delta}P{sub beam}/P{sub beam} < 5%. The absolute polarimeter consists of Polarized Atomic Hydrogen Gas Jet Target and left-right pairs of silicon strip detectors and was installed in the RHIC-ring in 2004. This system features proton-proton elastic scattering in the Coulomb nuclear interference (CNI) region. Precise measurements of the analyzing power A{sub N} of this process has allowed us to achieve {Delta}P{sub beam}/P{sub beam} = 4.2% in 2005 for the first long spin-physics run. In this report, we describe the entire set up and performance of the system. The procedure of beam polarization measurement and analysis results from 2004-2005 are described. Physics topics of AN in the CNI region (four-momentum transfer squared 0.001 < -t < 0.032 (GeV/c){sup 2}) are also discussed. We point out the current issues and expected optimum accuracy in 2006 and the future.

  17. Accurate calculation of the absolute free energy of binding for drug molecules† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc02678d Click here for additional data file.

    PubMed Central

    Aldeghi, Matteo; Heifetz, Alexander; Bodkin, Michael J.; Knapp, Stefan

    2016-01-01

    Accurate prediction of binding affinities has been a central goal of computational chemistry for decades, yet remains elusive. Despite good progress, the required accuracy for use in a drug-discovery context has not been consistently achieved for drug-like molecules. Here, we perform absolute free energy calculations based on a thermodynamic cycle for a set of diverse inhibitors binding to bromodomain-containing protein 4 (BRD4) and demonstrate that a mean absolute error of 0.6 kcal mol–1 can be achieved. We also show a similar level of accuracy (1.0 kcal mol–1) can be achieved in pseudo prospective approach. Bromodomains are epigenetic mark readers that recognize acetylation motifs and regulate gene transcription, and are currently being investigated as therapeutic targets for cancer and inflammation. The unprecedented accuracy offers the exciting prospect that the binding free energy of drug-like compounds can be predicted for pharmacologically relevant targets. PMID:26798447

  18. Triton's surface-atmosphere energy balance

    NASA Technical Reports Server (NTRS)

    Stansberry, John A.; Yelle, Roger V.; Lunine, Jonathan I.; Mcewen, Alfred S.

    1992-01-01

    A model encompassing the turbulent transfer of sensible heat as well as insolation, reradiation, and latent heat transport is presently used to investigate the energetics of the surface-atmosphere system of Triton. Under the assumption of a physically plausible range of heat transfer coefficients, the atmospheric temperature 1 km above the surface is found to be 1-3 K hotter than the Triton surface. The observed N2 frosts must have an emissivity lower than unity in order to match a frost temperature at the surface of about 38 K.

  19. Implants as absolute anchorage.

    PubMed

    Rungcharassaeng, Kitichai; Kan, Joseph Y K; Caruso, Joseph M

    2005-11-01

    Anchorage control is essential for successful orthodontic treatment. Each tooth has its own anchorage potential as well as propensity to move when force is applied. When teeth are used as anchorage, the untoward movements of the anchoring units may result in the prolonged treatment time, and unpredictable or less-than-ideal outcome. To maximize tooth-related anchorage, techniques such as differential torque, placing roots into the cortex of the bone, the use of various intraoral devices and/or extraoral appliances have been implemented. Implants, as they are in direct contact with bone, do not possess a periodontal ligament. As a result, they do not move when orthodontic/orthopedic force is applied, and therefore can be used as "absolute anchorage." This article describes different types of implants that have been used as orthodontic anchorage. Their clinical applications and limitations are also discussed. PMID:16463910

  20. Absolute Equilibrium Entropy

    NASA Technical Reports Server (NTRS)

    Shebalin, John V.

    1997-01-01

    The entropy associated with absolute equilibrium ensemble theories of ideal, homogeneous, fluid and magneto-fluid turbulence is discussed and the three-dimensional fluid case is examined in detail. A sigma-function is defined, whose minimum value with respect to global parameters is the entropy. A comparison is made between the use of global functions sigma and phase functions H (associated with the development of various H-theorems of ideal turbulence). It is shown that the two approaches are complimentary though conceptually different: H-theorems show that an isolated system tends to equilibrium while sigma-functions allow the demonstration that entropy never decreases when two previously isolated systems are combined. This provides a more complete picture of entropy in the statistical mechanics of ideal fluids.

  1. Procedure for estimating fracture energy from fracture surface roughness

    DOEpatents

    Williford, Ralph E.

    1989-01-01

    The fracture energy of a material is determined by first measuring the length of a profile of a section through a fractured surface of the material taken on a plane perpendicular to the mean plane of that surface, then determining the fractal dimensionality of the surface. From this, the yield strength of the material, and the Young's Modulus of that material, the fracture energy is calculated.

  2. Enhancement of surface processes with low energy ions

    SciTech Connect

    Chason, E.

    1995-05-01

    Continuing trends in device fabrication towards smaller feature sizes, lower thermal budgets and advanced device structures put greater emphasis on controlling the surface structure and reactivity during processing. Since the evolution of the semiconductor surface during processing is determined by the interaction of multiple surface processes, understanding how to control and modify these processes on the atomic level would enable us to exert greater control over the resulting morphology and composition. Low energy ions represent one method for bringing controlled amounts of energy to the surface to modify surface structure and kinetics. The kinetic energy deposited by the ions can break bonds and displace atoms, creating defect populations significantly in excess of the equilibrium concentration. Consequences of these non-equilibrium conditions include the enhancement of surface kinetic processes, increased surface reactivity and formation of metastable structures and compositions. These effects can be beneficial (ion enhanced mass transport can lead to surface smoothing) or they can be detrimental (residual defects can degrade electrical properties or lead to amorphization). The net results depend on a complex balance that depends on many parameters including ion mass, energy, flux and temperature. In the following section, we review progress both in our fundamental understanding of the production of low-energy ion-induced defects and in the use of low energy ions to enhance surface morphology, stimulate low temperature growth and obtain non-equilibrium structures and compositions.

  3. Surface free energy of alkali and transition metal nanoparticles

    NASA Astrophysics Data System (ADS)

    Aqra, Fathi; Ayyad, Ahmed

    2014-09-01

    This paper addresses an interesting issue on the surface free energy of metallic nanoparticles as compared to the bulk material. Starting from a previously reported equation, a theoretical model, that involves a specific term for calculating the cohesive energy of nanoparticle, is established in a view to describe the behavior of surface free energy of metallic nanoparticles (using different shapes of particle: sphere, cube and disc). The results indicate that the behavior of surface energy is very appropriate for spherical nanoparticle, and thus, it is the most realistic shape of a nanoparticle. The surface energy of copper, silver, gold, platinum, tungsten, molybdenum, tantalum, paladium and alkali metallic nanoparticles is only prominent in the nanoscale size, and it decreases with the decrease of nanoparticle size. Thus, the surface free energy plays a more important role in determining the properties of nanoparticles than in bulk materials. It differs from shape to another, and falls down as the number of atoms (nanoparticle size) decreases. In the case of spherical nanoparticles, the onset of the sharp decrease in surface energy is observed at about 110 atom. A decrease of 16% and 45% in surface energy is found by moving from bulk to 110 atom and from bulk to 5 atom, respectively. The predictions are consistent with the reported data.

  4. Conversion of surface energy and manipulation of a single droplet across micropatterned surfaces.

    PubMed

    Yang, Jing-Tang; Yang, Zong-Han; Chen, Chien-Yang; Yao, Da-Jeng

    2008-09-01

    To clarify a driving mechanism for the self-movement of a droplet across hydrophobic textured surfaces in series and to develop applications for a microfluidic device, we report a theoretical model, a microfabrication technique, and experimental measurements. The contact angle of a droplet on a composite surface, the stable surface energy level, and the energy barrier caused by hysteresis were investigated. With increasing patterned density of the microstructure, the contact angle and stable surface energy decreased gradually, but the energy barrier increased. Both the analytical results and the experimental measurements show that the surface energy for a suspended status is greater than that for a collapsed status, which produces increased energy to generate the movement of a droplet. An analysis of interactions between actuation force, resistive force, and viscous force during the motion of a droplet is based on the equilibrium between forces. From the perspective of energy conversion, the difference in surface energy between a higher state and a lower state would drive a single droplet and make it move spontaneously if it could overcome the static friction force resulting from hysteresis and the kinetic friction force under droplet movement. The mean velocity in the present device, measured to be 62.5 mm s (-1), agrees satisfactorily with the theoretical prediction. The model developed for the energy levels enables us to assess the contact mode of a droplet placed on the patterned surface. For a prediction of the transport capability of the designed devices, a theoretical interpretation of the conversion between the surface energy and the kinetic energy of the droplet establishes a criterion that the pattern density of a textured surface should be less than 0.76. The effective rate of energy conversion is estimated to be 20.6%. PMID:18683962

  5. Application of radiometric surface temperature for surface energy balance estimation: John Monteith's contributions

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Over 25 years ago, Huband and Monteith paper’s investigating the radiative surface temperature and the surface energy balance of a wheat canopy, highlighted the key issues in computing fluxes with radiometric surface temperature. These included the relationship between radiometric and aerodynamic s...

  6. On surface energy and the continuum thermodynamics of brittle fracture

    NASA Technical Reports Server (NTRS)

    Eftis, J.; Liebowitz, H.

    1976-01-01

    When a separating body is viewed as a nonequilibrium thermodynamic process, the full thermodynamic nature of the surface energy induced by crack propagation becomes apparent. Within such a general framework it is no longer possible to view the surface energy as a material constant. For the self-propagating crack the induced surface energy is shown to depend explicitly on the square of the crack propagation speed. It is also shown that a separating body produces entropy even though the mechanical response of the solid may be elastic. The introduction of surface quantities such as surface energy into the continuum description of the fracture process forces a major departure from the mechanics appropriate to the nonseparating body. Local equations of balance are no longer obtainable as derived consequences of postulated global balance equations. They must instead be imposed as separate additional postulates.

  7. Triton's surface-atmosphere energy balance

    USGS Publications Warehouse

    Stansberry, J.A.; Yelle, R.V.; Lunine, J.I.; McEwen, A.S.

    1992-01-01

    We explore the energetics of Triton's surface-atmosphere system using a model that includes the turbulent transfer of sensible heat as well as insolation, reradiation, and latent heat transport. The model relies on a 1?? by 1?? resolution hemispheric bolometric albedo map of Triton for determining the atmospheric temperature, the N2 frost emissivity, and the temperatures of unfrosted portions of the surface consistent with a frost temperature of ???38 K. For a physically plausible range of heat transfer coefficients, we find that the atmospheric temperature roughly 1 km above the surface is approximately 1 to 3 K hotter than the surface. Atmospheric temperatures of 48 K suggested by early analysis of radio occultation data cannot be obtained for plausible values of the heat transfer coefficients. Our calculations indicate that Triton's N2 frosts must have an emissivity well below unity in order to have a temperature of ???38 K, consistent with previous results. We also find that convection over small hot spots does not significantly cool them off, so they may be able to act as continous sources of buoyancy for convective plumes, but have not explored whether the convection is vigorous enough to entrain particulate matter thereby forming a dust devil. Our elevated atmospheric temperatures make geyser driven plumes with initial upward velocities ???10 m s-1 stagnate in the lower atmosphere. These "wimpy" plumes provide a possible explanation for Triton's "wind streaks.". ?? 1992.

  8. Surface diffusion activation energy determination using ion beam microtexturing

    NASA Technical Reports Server (NTRS)

    Rossnagel, S. M.; Robinson, R. S.

    1982-01-01

    The activation energy for impurity atom (adatom) surface diffusion can be determined from the temperature dependence of the spacing of sputter cones. These cones are formed on the surface during sputtering while simultaneously adding impurities. The impurities form clusters by means of surface diffusion, and these clusters in turn initiate cone formation. Values are given for the surface diffusion activation energies for various materials on polycrystalline Cu, Al, Pb, Au, and Ni. The values for different impurity species on each of these substrates are approximately independent of impurity species within the experimental uncertainty, suggesting the absence of strong chemical bonding effects on the diffusion.

  9. Potential energy surfaces of Polonium isotopes

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

    The evolution of the potential energy landscape is analysed in detail for ten even-even polonium isotopes in the mass range 188\\lt A\\lt 220 as obtained within the macroscopic-microscopic approach, relying on the Lublin-Strasbourg drop model and the Yukawa-folded single-particle energies for calculating the microscopic shell and pairing corrections. A variant of the modified Funny-Hills nuclear shape parametrization is used to efficiently map possible fission paths. The approach explains the main features of the fragment partition as measured in low-energy fission along the polonium chain. The latter lies in a transitional region of the nuclear chart, and will be essential to consistently understand the evolution of fission properties from neutron-deficient mercury to heavy actinides. The ability of our method to predict fission observables over such an extended region looks promising.

  10. Surface Energy Heat Fluxes Using Remotely Sensed Parameters

    NASA Technical Reports Server (NTRS)

    Toll, David L.; Vukovich, Fred M.; Pontikes, Elizabeth G.

    1997-01-01

    Realistic estimates of surface energy heat fluxes are needed for the study of water and energy interactions between the land and atmosphere. The primary objective of this work is to study the estimation of surface heat energy fluxes using remote sensing derived parameters under different spatial and temporal conditions. Surface energy fluxes and remote sensing derived data from two sources were analyzed. First, we used surface heat flux, remote sensing, and ancillary data from the International Satellite Land Surface Climatology Project (ISLSCP), mapped at a 1 deg. x 1 deg. grid. Second, we used NOAA AVHRR (1 km), weather station, and ancillary data to derive estimates of surface latent and sensible heat energy fluxes over a 100 sq kilometers area for three test sites: 1) First ISLSCP Field Experiment (FIFE) grassland site, Konza Prairie, Kansas; 2) Howland, Maine Forest Ecosystem Dynamics Site; and 3) Walnut Gulch, scrubland site, surrounding Tombstone, Arizona. Satellite derived estimates of land surface temperature, surface albedo, and spectral vegetation index are used in selected models to provide estimates of surface heat fluxes. Analysis of results from the 1 deg. x 1 deg. grid for North America indicated there were similar, overall correlations between sensible and latent heat energy fluxes versus remotely sensed vegetation index and ground temperature during dry and wet year conditions. However, there were significant differences in correlations between years when stratified by land cover class. Analysis of 100 km x 100 km data (1 km resolution) indicated partitioning the areas in to primary versus secondary cover, with the secondary cover comprising less than 5% of the area, significantly improved surface heat energy flux estimates.

  11. Charge states of medium energy He ions scattered from single and poly-crystal surfaces

    NASA Astrophysics Data System (ADS)

    Okazawa, T.; Shibuya, K.; Nishimura, T.; Kido, Y.

    2007-03-01

    High-resolution medium energy ion scattering (MEIS) spectroscopy has unveiled fine structures of surfaces and interfaces. However, problematic issues arise due to its excellent energy resolution. In particular, when one uses He+ beams, the He+ fraction η+ (1) for the scattering component from top-layer atoms is frequently non-equilibrated owing to short exit path length. This leads to significant uncertainties of the absolute amount of atoms located on top of a surface. To overcome this difficulty, it is essential to acquire reliable data of equilibrium and non-equilibrium charge fractions and also to model the charge exchange process based on a simple picture. In this paper, we analyze the MEIS spectra from single and poly crystals of Si, Ni and Cu together with c-axis oriented graphite and derive electron capture (σ10) and loss (σ01) cross sections dependent on emerging ion velocity. Here, we assume that a He ion when arrives at a Maffin-tin sphere after a large angle collision takes the He+ state and then undergoes many charge exchanging collisions with valence electrons until leaving an electronic surface. The velocity dependent σ10 and σ01 values derived well reproduce equilibrium and non-equilibrium charge fractions of He+ except for graphite and poly-crystal Si at relatively large emerging angles. Such a deviation comes from the markedly anisotropic distributions of the valence electrons of Si and graphite with strong covalent bonds.

  12. Energy-decomposition analysis for viscous free-surface flows.

    PubMed

    Colagrossi, Andrea; Bouscasse, Benjamin; Marrone, Salvatore

    2015-11-01

    This work is dedicated to the energy decomposition analysis of a viscous free-surface flow. In the presence of a free surface, the viscous dissipation for a Newtonian liquid can be decomposed into two terms: an enstrophy component and a free-surface deformation component. The latter requires the evaluation of volume and surface integrals in the meshless framework. The analysis is based on the weakly compressible smoothed particle hydrodynamics formalism. The behavior of the energy terms is studied in standing wave problems by changing the viscosity and the wave amplitude. Finally, an analysis of a complex shallow water breaking wave case is provided. It is shown that in presence of intense breaking phenomena the two energy components are always comparable, whereas generally the free surface component is dominant on the viscous dissipation of gravity waves. PMID:26651775

  13. Revisiting the hysteresis effect in surface energy budgets

    NASA Astrophysics Data System (ADS)

    Sun, Ting; Wang, Zhi-Hua; Ni, Guang-Heng

    2013-05-01

    The hysteresis effect in diurnal cycles of net radiation Rn and ground heat flux G0 has been observed in many studies, while the governing mechanism remains vague. In this study, we link the phenomenology of hysteresis loops to the wave phase difference between the diurnal evolutions of various terms in the surface energy balance. Rn and G0 are parameterized with the incoming solar radiation and the surface temperature as two control parameters of the surface energy partitioning. The theoretical analysis shows that the vertical water flux W and the scaled ratio As*>/AT* (net shortwave radiation to outgoing longwave radiation) play crucial roles in shaping hysteresis loops of Rn and G0. Comparisons to field measurements indicate that hysteresis loops for different land covers can be well captured by the theoretical model, which is also consistent with Camuffo-Bernadi formula. This study provides insight into the surface partitioning and temporal evolution of the energy budget at the land surface.

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

    PubMed Central

    Fernández, Victoria; Khayet, Mohamed

    2015-01-01

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

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

    PubMed

    Fernández, Victoria; Khayet, Mohamed

    2015-01-01

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

  16. The evaporative fraction as a measure of surface energy partitioning

    SciTech Connect

    Nichols, W.E. ); Cuenca, R.H. )

    1990-01-01

    The evaporative fraction is a ratio that expresses the proportion of turbulent flux energy over land surfaces devoted to evaporation and transpiration (evapotranspiration). It has been used to characterize the energy partition over land surfaces and has potential for inferring daily energy balance information based on mid-day remote sensing measurements. The HAPEX-MOBILHY program's SAMER system provided surface energy balance data over a range of agricultural crops and soil types. The databases from this large-scale field experiment was analyzed for the purpose of studying the behavior and daylight stability of the evaporative fraction in both ideal and general meteorological conditions. Strong linear relations were found to exist between the mid-day evaporative fraction and the daylight mean evaporative fraction. Statistical tests however rejected the hypothesis that the two quantities were equal. The relations between the evaporative fraction and the surface soil moisture as well as soil moisture in the complete vegetation root zone were also explored.

  17. Spectrally Selective Surface Coatings for Energy Efficiency and Solar Applications.

    ERIC Educational Resources Information Center

    Granqvist, C. G.

    1984-01-01

    Outlines how the radiative properties of a surface can be tailored so as to be favorable for efficient utilization of energy. The radiative properties of concern are transmittance, reflectance, absorptance, and emittance. (JN)

  18. Surface energy fluxes in complex terrain

    NASA Technical Reports Server (NTRS)

    Reiter, E. R.; Sheaffer, J. D.; Bossert, J. E.

    1986-01-01

    The emphasis of the 1985 NASA project activity was on field measurements of wind data and heat balance data. Initiatives included a 19 station mountaintop monitoring program, testing and refining the surface flux monitoring systems and packing and shipping equipment to the People's Republic of China in preparation for the 1986 Tibet Experiment. Other work included more extensive analyses of the 1984 Gobi Desert and Rocky Mountain observations plus some preliminary analyses of the 1985 mountaintop network data. Details of our field efforts are summarized and results of our data analyses are presented.

  19. Bond-Energy and Surface-Energy Calculations in Metals

    ERIC Educational Resources Information Center

    Eberhart, James G.; Horner, Steve

    2010-01-01

    A simple technique appropriate for introductory materials science courses is outlined for the calculation of bond energies in metals from lattice energies. The approach is applied to body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal-closest-packed (hcp) metals. The strength of these bonds is tabulated for a variety metals and is…

  20. Absolute Energy Calibration of X-ray TESs with 0.04 eV Uncertainty at 6.4 keV in a Hadron-Beam Environment

    NASA Astrophysics Data System (ADS)

    Tatsuno, H.; Doriese, W. B.; Bennett, D. A.; Curceanu, C.; Fowler, J. W.; Gard, J.; Gustafsson, F. P.; Hashimoto, T.; Hayano, R. S.; Hays-Wehle, J. P.; Hilton, G. C.; Iliescu, M.; Ishimoto, S.; Itahashi, K.; Iwasaki, M.; Kuwabara, K.; Ma, Y.; Marton, J.; Noda, H.; O'Neil, G. C.; Okada, S.; Outa, H.; Reintsema, C. D.; Sato, M.; Schmidt, D. R.; Shi, H.; Suzuki, K.; Suzuki, T.; Uhlig, J.; Ullom, J. N.; Widmann, E.; Yamada, S.; Zmeskal, J.; Swetz, D. S.

    2016-01-01

    A performance evaluation of superconducting transition-edge sensors (TESs) in the environment of a pion beam line at a particle accelerator is presented. Averaged across the 209 functioning sensors in the array, the achieved energy resolution is 5.2 eV FWHM at Co K_{α } (6.9 keV) when the pion beam is off and 7.3 eV at a beam rate of 1.45 MHz. Absolute energy uncertainty of ± 0.04 eV is demonstrated for Fe K_{α } (6.4 keV) with in-situ energy calibration obtained from other nearby known X-ray lines. To achieve this small uncertainty, it is essential to consider the non-Gaussian energy response of the TESs and thermal cross-talk pile-up effects due to charged particle hits in the silicon substrate of the TES array.

  1. Absolute Energy Calibration of X-ray TESs with 0.04 eV Uncertainty at 6.4 keV in a Hadron-Beam Environment

    NASA Astrophysics Data System (ADS)

    Tatsuno, H.; Doriese, W. B.; Bennett, D. A.; Curceanu, C.; Fowler, J. W.; Gard, J.; Gustafsson, F. P.; Hashimoto, T.; Hayano, R. S.; Hays-Wehle, J. P.; Hilton, G. C.; Iliescu, M.; Ishimoto, S.; Itahashi, K.; Iwasaki, M.; Kuwabara, K.; Ma, Y.; Marton, J.; Noda, H.; O'Neil, G. C.; Okada, S.; Outa, H.; Reintsema, C. D.; Sato, M.; Schmidt, D. R.; Shi, H.; Suzuki, K.; Suzuki, T.; Uhlig, J.; Ullom, J. N.; Widmann, E.; Yamada, S.; Zmeskal, J.; Swetz, D. S.

    2016-08-01

    A performance evaluation of superconducting transition-edge sensors (TESs) in the environment of a pion beam line at a particle accelerator is presented. Averaged across the 209 functioning sensors in the array, the achieved energy resolution is 5.2 eV FWHM at Co K_{α } (6.9 keV) when the pion beam is off and 7.3 eV at a beam rate of 1.45 MHz. Absolute energy uncertainty of ± 0.04 eV is demonstrated for Fe K_{α } (6.4 keV) with in-situ energy calibration obtained from other nearby known X-ray lines. To achieve this small uncertainty, it is essential to consider the non-Gaussian energy response of the TESs and thermal cross-talk pile-up effects due to charged particle hits in the silicon substrate of the TES array.

  2. Combined Use of Absolute and Differential Seismic Arrival Time Data to Improve Absolute Event Location

    NASA Astrophysics Data System (ADS)

    Myers, S.; Johannesson, G.

    2012-12-01

    error estimated to be 0.28 seconds and 0.01 seconds, respectively. We will report on the use of absolute and differential time data for several real data sets at the meeting. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. LLNL-ABS-570920.

  3. Components of surface energy balance in a temperate grassland ecosystem

    NASA Technical Reports Server (NTRS)

    Kim, Joon; Verma, Shashi B.

    1990-01-01

    Eddy correlation measurements of moisture, heat, and momentum fluxes were made at a tall grassland site in Kansas during the First International Satellite Land Surface Climatology Project Field Experiment. The fluxes, stomatal conductance, and leaf water potential of three grass species are reported. The species are big bluestem, indiangrass, and switchgrass. The daily and seasonal variation in the components of the surface energy balance and the aerodynamic and canopy surface conductances for prairie vegetation are examined.

  4. Absolute Identification by Relative Judgment

    ERIC Educational Resources Information Center

    Stewart, Neil; Brown, Gordon D. A.; Chater, Nick

    2005-01-01

    In unidimensional absolute identification tasks, participants identify stimuli that vary along a single dimension. Performance is surprisingly poor compared with discrimination of the same stimuli. Existing models assume that identification is achieved using long-term representations of absolute magnitudes. The authors propose an alternative…

  5. Be Resolute about Absolute Value

    ERIC Educational Resources Information Center

    Kidd, Margaret L.

    2007-01-01

    This article explores how conceptualization of absolute value can start long before it is introduced. The manner in which absolute value is introduced to students in middle school has far-reaching consequences for their future mathematical understanding. It begins to lay the foundation for students' understanding of algebra, which can change…

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

    NASA Technical Reports Server (NTRS)

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

    1999-01-01

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

  7. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Heinemann, K.; Walch, Stephen P.

    1992-01-01

    The work on the NH + NO system which was described in the last progress report was written up and a draft of the manuscript is included in the appendix. The appendix also contains a draft of a manuscript on an Ar + H + H surface. New work which was completed in the last six months includes the following: (1) calculations on the (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO product channels in the CH3 + OH reaction; (2) calculations for the NH2 + O reaction; (3) calculations for the CH3 + O2 reaction; and (4) calculations for CH3O and the two decomposition channels--CH2OH and H + H2CO. Detailed descriptions of this work will be given in manuscripts; however, brief descriptions of the CH3 + OH and CH3 + O2 projects are given.

  8. An accurate {ital ab initio} HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment

    SciTech Connect

    Skokov, S.; Peterson, K.A.; Bowman, J.M.

    1998-08-01

    Accurate {ital ab initio} multireference configuration interaction (CI) calculations with large correlation-consistent basis sets are performed for HOCl. After extrapolation to the complete basis set limit, the {ital ab initio} data are precisely fit to give a semiglobal three-dimensional potential energy surface to describe HOCl{r_arrow}Cl+OH from high overtone excitation of the OH-stretch. The average absolute deviation between the {ital ab initio} and fitted energies is 4.2thinspcm{sup {minus}1} for energies up to 60 kcal/mol relative to the HOCl minimum. Vibrational energies of HOCl including the six overtones of the OH-stretch are computed using a vibrational-Cl method on the fitted potential and also on a slightly adjusted potential. Near-spectroscopic accuracy is obtained using the adjusted potential; the average absolute deviation between theory and experiment for 19 experimentally reported states is 4.8thinspcm{sup {minus}1}. Very good agreement with experiment is also obtained for numerous rotational energies for the ground vibrational state, the ClO-stretch fundamental, and the fifth overtone of the OH-stretch. {copyright} {ital 1998 American Institute of Physics.}

  9. Surface sites and unrelaxed surface energies of tetrahedral silica polymorphs and silicate

    NASA Astrophysics Data System (ADS)

    Murashov, Vladimir V.; Demchuk, Eugene

    2005-12-01

    Surface properties of respirable silica, which represents a major occupational safety concern, were investigated computationally, and a model for quantitative characterization of crystalline silica surface sites was developed. It was found that the surface energy of crystalline solids, such as silica and silicates, can be calculated as a product of the surface site density and site energy. The energies of sites formed by faceting tetrahedral silica polymorphs and aluminosilicate were determined by parametric fitting ab initio surface energies to site densities. Boltzmann's statistics was used to describe the distribution of faces as an exponential function of unrelaxed surface energy in the comminuted crystalline solids. Using these findings, crystallographic face distributions on fractured quartz, coesite, tridymite, and cristobalite were derived and average silanol hydroxyl densities in fractured particulate of these materials were estimated as 0.070, 0.059, 0.058, and 0.055 Å -2, respectively. The proposed method of quantitative characterization of the surface bridges the gap between microscopic simulations and measurable observables, such as cytotoxicity of respirable silica.

  10. A Model of Surface Energy Budget over Water, Snow and Ice Surfaces

    NASA Astrophysics Data System (ADS)

    Wang, J.; Bras, R. L.

    2012-12-01

    The recently developed maximum entropy production (MEP) model of turbulent and conductive heat fluxes over land surfaces is generalized to water/snow/ice surfaces. Analogous to the case of land surfaces, an analytical solution of latent, sensible and surface water/snow/ice heat flux is derived as a function of surface temperature (e.g. sea surface temperature) and surface net short- and long wave radiation. Compared to the classical bulk transfer equations based models, the MEP model does not need wind speed, near-surface air temperature and roughness lengths as input. The model is parameter parsimonious. A test of the MEP model against observations from several field experiments has suggested its usefulness and potential for predicting conductive and turbulent fluxes over water/snow/ice surfaces. The model is a suitable tool for remote sensing of the surface energy balance over oceans, snow covered Antarctica and sea ice. The model can also be incorporated into regional and global atmospheric models as an alternative algorithm for surface energy/water balance.

  11. Surface phonon polaritons mediated energy transfer between nanoscale gaps.

    PubMed

    Shen, Sheng; Narayanaswamy, Arvind; Chen, Gang

    2009-08-01

    Surface phonon polaritons are electromagnetic waves that propagate along the interfaces of polar dielectrics and exhibit a large local-field enhancement near the interfaces at infrared frequencies. Theoretical calculations show that such surface waves can lead to breakdown of the Planck's blackbody radiation law in the near field. Here, we experimentally demonstrate that surface phonon polaritons dramatically enhance energy transfer between two surfaces at small gaps by measuring radiation heat transfer between a microsphere and a flat surface down to 30 nm separation. The corresponding heat transfer coefficients at nanoscale gaps are 3 orders of magnitude larger than that of the blackbody radiation limit. The high energy flux can be exploited to develop new radiative cooling and thermophotovoltaic technologies. PMID:19719110

  12. Ab initio Potential Energy Surface for H-H2

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene

    1993-01-01

    Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

  13. Energy partition in collisions of C[sub 60][sup +] ions with diamond (111) and graphite (0001) surfaces

    SciTech Connect

    Busmann, H.; Lill, T.; Reif, B.; Hertel, I.V.; Maguire, H.G. der Albert Ludwigs Universitaet, Stefan Meier Strasse 31 a, W 7800 Freiburg )

    1993-05-01

    Velocity distributions and fragmentation of C[sub 60] molecules after collision with type [ital IAa] diamond (111) and graphite (0001) surfaces are studied for primary energies up to 500 eV at a scattering angle of 140[degree] using time-of-flight mass spectrometry. The absolute scattering yield is much lower for diamond due to polishing induced surface corrugation. However, the final velocity distribution of C[sub 60][sup +] and its rate of metastable fragmentation after collision are similar for scattering off the two targets, and is interpreted by their similar lateral atomic structure. At a particular impact energy, the final internal energy of C[sub 60][sup +], as monitored by the rate of metastable fragmentation, increases with final kinetic energy, but the energy transferred to the target decreases. These results are understood when considering the collision as a two-step mechanism, in which the impact energy is transformed into thermal and deformational energy of the target and C[sub 60]. This latter energy is subsequently transformed to final kinetic and further thermal energy.

  14. Electron hole pair mediated vibrational excitation in CO scattering from Au(111): Incidence energy and surface temperature dependence

    SciTech Connect

    Shirhatti, Pranav R.; Werdecker, Jörn; Golibrzuch, Kai; Wodtke, Alec M.; Bartels, Christof

    2014-09-28

    We investigated the translational incidence energy (E{sub i}) and surface temperature (T{sub s}) dependence of CO vibrational excitation upon scattering from a clean Au(111) surface. We report absolute v = 0 → 1 excitation probabilities for E{sub i} between 0.16 and 0.84 eV and T{sub s} between 473 and 973 K. This is now only the second collision system where such comprehensive measurements are available – the first is NO on Au(111). For CO on Au(111), vibrational excitation occurs via direct inelastic scattering through electron hole pair mediated energy transfer – it is enhanced by incidence translation and the electronically non-adiabatic coupling is about 5 times weaker than in NO scattering from Au(111). Vibrational excitation via the trapping desorption channel dominates at E{sub i} = 0.16 eV and quickly disappears at higher E{sub i}.

  15. Ion Beam Analysis Of Silicon-Based Surfaces And Correlation With Surface Energy Measurements

    NASA Astrophysics Data System (ADS)

    Xing, Qian; Herbots, N.; Hart, M.; Bradley, J. D.; Wilkens, B. J.; Sell, D. A.; Sell, Clive H.; Kwong, Henry Mark; Culbertson, R. J.; Whaley, S. D.

    2011-06-01

    The water affinity of Si-based surfaces is quantified by contact angle measurement and surface free energy to explain hydrophobic or hydrophilic behavior of silicone, silicates, and silicon surfaces. Surface defects such as dangling bonds, surface free energy including Lewis acid-base and Lifshitz-van der Waals components are discussed. Water nucleation and condensation is further explained by surface topography. Tapping mode atomic force microscopy (TMAFM) provides statistical analysis of the topography of these Si-based surfaces. The correlation of the above two characteristics describes the behavior of water condensation at Si-based surfaces. Surface root mean square roughness increasing from several Å to several nm is found to provide nucleation sites that expedite water condensation visibly for silica and silicone. Hydrophilic surfaces have a condensation pattern that forms puddles of water while hydrophobic surfaces form water beads. Polymer adsorption on these surfaces alters the water affinity as well as the surface topography, and therefore controls condensation on Si-based surfaces including silicone intraocular lens (IOL). The polymer film is characterized by Rutherford backscattering spectrometry (RBS) in conjunction with 4.265 MeV 12C(α, α)12C, 3.045 MeV 16O(α,α)16O nuclear resonance scattering (NRS), and 2.8 MeV elastic recoil detection (ERD) of hydrogen for high resolution composition and areal density measurements. The areal density of hydroxypropyl methylcellulose (HPMC) film ranges from 1018 atom/cm2 to 1019 atom/cm2 gives the silica or silicone surface a roughness of several Å and a wavelength of 0.16±0.02 μm, and prevents fogging by forming a complete wetting layer during water condensation.

  16. Ion Beam Analysis Of Silicon-Based Surfaces And Correlation With Surface Energy Measurements

    SciTech Connect

    Xing Qian; Herbots, N.; Hart, M.; Bradley, J. D.; Wilkens, B. J.; Sell, D. A.; Culbertson, R. J.; Whaley, S. D.; Sell, Clive H.; Kwong, Henry Mark Jr.

    2011-06-01

    The water affinity of Si-based surfaces is quantified by contact angle measurement and surface free energy to explain hydrophobic or hydrophilic behavior of silicone, silicates, and silicon surfaces. Surface defects such as dangling bonds, surface free energy including Lewis acid-base and Lifshitz-van der Waals components are discussed. Water nucleation and condensation is further explained by surface topography. Tapping mode atomic force microscopy (TMAFM) provides statistical analysis of the topography of these Si-based surfaces. The correlation of the above two characteristics describes the behavior of water condensation at Si-based surfaces. Surface root mean square roughness increasing from several A ring to several nm is found to provide nucleation sites that expedite water condensation visibly for silica and silicone. Hydrophilic surfaces have a condensation pattern that forms puddles of water while hydrophobic surfaces form water beads. Polymer adsorption on these surfaces alters the water affinity as well as the surface topography, and therefore controls condensation on Si-based surfaces including silicone intraocular lens (IOL). The polymer film is characterized by Rutherford backscattering spectrometry (RBS) in conjunction with 4.265 MeV {sup 12}C({alpha}, {alpha}){sup 12}C, 3.045 MeV {sup 16}O({alpha},{alpha}){sup 16}O nuclear resonance scattering (NRS), and 2.8 MeV elastic recoil detection (ERD) of hydrogen for high resolution composition and areal density measurements. The areal density of hydroxypropyl methylcellulose (HPMC) film ranges from 10{sup 18} atom/cm{sup 2} to 10{sup 19} atom/cm{sup 2} gives the silica or silicone surface a roughness of several A ring and a wavelength of 0.16{+-}0.02 {mu}m, and prevents fogging by forming a complete wetting layer during water condensation.

  17. Absolute quantitation of phosphorus metabolites in the cerebral cortex of the newborn human infant and in the forearm muscles of young adults using a double-tuned surface coil

    NASA Astrophysics Data System (ADS)

    Cady, Ernest B.

    The application of a double-tuned surface coil with strong coupling for both 31P and 1H to the in vivo measurement of metabolite concentrations by NMR spectroscopy is demonstrated. It is shown that sample loading, although important for a coil tuned to a single frequency, does not necessarily have a significant effect on absolute quantitation results if the coil is strongly coupled to the sample for both nuclei. For the coil used in the present study, the spectrometer calibration coefficient is almost independent of loading and the 1H and 31P flip angles at the coil center produced by fixed length pulses could be arranged to be nearly equal over a range of loading conditions. In seven normal infants, of gestational plus postnatal age 35 to 37 weeks, the cerebral cortex nucleotide triphosphate concentration was 3.7 ± 0.6 m M/liter wet (mean ± SD). Metabolite concentrations were low in the cerebral cortex of a severely birth asphyxiated infant. The adenosine triphosphate concentration in the resting, fresh forearm muscles of six young adults was 6.3 ± 0.8 m M/liter wet.

  18. Enhancing surface free energy and hydrophilicity through chemical modification of microstructured titanium implant surfaces.

    PubMed

    Rupp, F; Scheideler, L; Olshanska, N; de Wild, M; Wieland, M; Geis-Gerstorfer, J

    2006-02-01

    Roughness-induced hydrophobicity, well-known from natural plant surfaces and intensively studied toward superhydrophobic surfaces, has currently been identified on microstructured titanium implant surfaces. Studies indicate that microstructuring by sandblasting and acid etching (SLA) enhances the osteogenic properties of titanium. The undesired initial hydrophobicity, however, presumably decelerates primary interactions with the aqueous biosystem. To improve the initial wettability and to retain SLA microstructure, a novel surface modification was tested. This modification differs from SLA by its preparation after acid etching, which was done under protective gas conditions following liquid instead of dry storage. We hypothesized that this modification should have increased wettability due to the prevention of contaminations that occurs during air contact. The main outcome of dynamic wettability measurements was that the novel modification shows increased surface free energy (SFE) and increased hydrophilicity with initial water contact angles of 0 degrees compared to 139.9 degrees for SLA. This hydrophilization was kept even after any drying. Reduced hydrocarbon contaminations were identified to play a possible role in altered surface thermodynamics. Such surfaces aim to retain the hydrophilicity and natural high surface energy of the Ti dioxide surface until surgical implants' insertion and are compared in this in vitro study with structural surface variants of titanium to compare roughness and chemically induced wettability. PMID:16270344

  19. Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations

    NASA Astrophysics Data System (ADS)

    Malshe, M.; Narulkar, R.; Raff, L. M.; Hagan, M.; Bukkapatnam, S.; Agrawal, P. M.; Komanduri, R.

    2009-05-01

    A general method for the development of potential-energy hypersurfaces is presented. The method combines a many-body expansion to represent the potential-energy surface with two-layer neural networks (NN) for each M-body term in the summations. The total number of NNs required is significantly reduced by employing a moiety energy approximation. An algorithm is presented that efficiently adjusts all the coupled NN parameters to the database for the surface. Application of the method to four different systems of increasing complexity shows that the fitting accuracy of the method is good to excellent. For some cases, it exceeds that available by other methods currently in literature. The method is illustrated by fitting large databases of ab initio energies for Sin(n =3,4,…,7) clusters obtained from density functional theory calculations and for vinyl bromide (C2H3Br) and all products for dissociation into six open reaction channels (12 if the reverse reactions are counted as separate open channels) that include C-H and C-Br bond scissions, three-center HBr dissociation, and three-center H2 dissociation. The vinyl bromide database comprises the ab initio energies of 71 969 configurations computed at MP4(SDQ) level with a 6-31G(d,p) basis set for the carbon and hydrogen atoms and Huzinaga's (4333/433/4) basis set augmented with split outer s and p orbitals (43321/4321/4) and a polarization f orbital with an exponent of 0.5 for the bromine atom. It is found that an expansion truncated after the three-body terms is sufficient to fit the Si5 system with a mean absolute testing set error of 5.693×10-4 eV. Expansions truncated after the four-body terms for Sin(n =3,4,5) and Sin(n =3,4,…,7) provide fits whose mean absolute testing set errors are 0.0056 and 0.0212 eV, respectively. For vinyl bromide, a many-body expansion truncated after the four-body terms provides fitting accuracy with mean absolute testing set errors that range between 0.0782 and 0.0808 eV. These

  20. Fracture surface energy of the Punchbowl fault, San Andreas system.

    PubMed

    Chester, Judith S; Chester, Frederick M; Kronenberg, Andreas K

    2005-09-01

    Fracture energy is a form of latent heat required to create an earthquake rupture surface and is related to parameters governing rupture propagation and processes of slip weakening. Fracture energy has been estimated from seismological and experimental rock deformation data, yet its magnitude, mechanisms of rupture surface formation and processes leading to slip weakening are not well defined. Here we quantify structural observations of the Punchbowl fault, a large-displacement exhumed fault in the San Andreas fault system, and show that the energy required to create the fracture surface area in the fault is about 300 times greater than seismological estimates would predict for a single large earthquake. If fracture energy is attributed entirely to the production of fracture surfaces, then all of the fracture surface area in the Punchbowl fault could have been produced by earthquake displacements totalling <1 km. But this would only account for a small fraction of the total energy budget, and therefore additional processes probably contributed to slip weakening during earthquake rupture. PMID:16136142

  1. Quantifying mineral surface energy by scanning force microscopy.

    PubMed

    Sauerer, Bastian; Stukan, Mikhail; Abdallah, Wael; Derkani, Maryam H; Fedorov, Maxim; Buiting, Jan; Zhang, Zhenyu J

    2016-06-15

    Fundamental understanding of the wettability of carbonate formations can potentially be applied to the development of oil recovery strategies in a complex carbonate reservoir. In the present study, surface energies of representative carbonate samples were evaluated by direct quantitative force measurements, using scanning force microscopy (SFM) at sub-micron scale, to develop a reliable method to predict reservoir wettability. Local adhesion force measurements were conducted on appropriate calcite and dolomite samples and performed in air as well as in the presence of polar and nonpolar fluids. This study demonstrated that, by comparing measurements of adhesion forces between samples of the same mineral in different fluids, it is feasible to determine the surface energy of a given mineral as well as its polar and nonpolar components. The derived values are in agreement with literature. A proof-of-principle protocol has been established to quantify surface energy using SFM-based adhesion measurements. This novel methodology complements the conventional contact angle measurement technique, where surface energy can only be examined at large length scale. The reported methodology has great potential for further optimization into a new standard method for fast and accurate surface energy determination, and hence provides a new tool for reservoir rock wettability characterization. PMID:27054773

  2. Sub-Facet Heterogeneity of the Urban Surface Energy Budget

    NASA Astrophysics Data System (ADS)

    Ramamurthy, P.; Bou-Zeid, E.; Smith, J. A.; Baeck, M. L.; Welty, C.

    2013-12-01

    The Princeton Urban Canopy Model (PUCM) and observational data are combined to understand the influence of urban sub-facet heterogeneity, and the associated influence of material properties, on the urban surface energy budget. This heterogeneity is related to the different surfaces and materials (asphalt, concrete, grass, black roofs, green roofs, etc.) that are typically found within one urban facet (roof, wall, and ground). Of particular interest is the role of water storage and evaporation from urban surfaces in modulating the energy budget. The PUCM is evaluated at sites of various urban densities. Subsequently, one densely-built site is selected for in-depth analysis and the model is applied, with sub-facet resolution, to simulate the water and energy budgets. Our analyses show that while all built surfaces convert most of the incoming energy into sensible rather than latent heat, sensible heat fluxes from asphalt and non-reflective rooftops are twice as high as those from concrete surfaces and light colored roofs. Another important and commonly observed characteristic of urban areas- the shift in peak time of sensible heat compared to rural areas, is shown to be mainly linked to concrete's high heat storage capacity. Our results also indicate that while evaporation from built surfaces is discontinuous and intermittent, overall, these surfaces accounted for nearly 16% of latent heat fluxes (LE) at the study site during the study period. More importantly, this contribution is mainly concentrated during the 48 hours following a rain event and thus its accurate representation is critical to our understanding of the urban surface energy budget during wet periods.

  3. Fast ion surface energy loss and straggling in the surface wake fields.

    PubMed

    Nandi, T; Haris, K; Hala; Singh, Gurjeet; Kumar, Pankaj; Kumar, Rajesh; Saini, S K; Khan, S A; Jhingan, Akhil; Verma, P; Tauheed, A; Mehta, D; Berry, H G

    2013-04-19

    We have measured the stopping powers and straggling of fast, highly ionized atoms passing through thin bilayer targets made up of metals and insulators. We were surprised to find that the energy losses as well as the straggling depend on the ordering of the target and have small but significantly different values on bilayer reversal. We ascribe this newly found difference in energy loss to the surface energy loss field effect due to the differing surface wake fields as the beam exits the target in the two cases. This finding is validated with experiments using several different projectiles, velocities, and bilayer targets. Both partners of the diatomic molecular ions also display similar results. A comparison of the energy loss results with those of previous theoretical predictions for the surface wake potential for fast ions in solids supports the existence of a self-wake. PMID:23821777

  4. Branched Hydrocarbon Low Surface Energy Materials for Superhydrophobic Nanoparticle Derived Surfaces.

    PubMed

    Alexander, Shirin; Eastoe, Julian; Lord, Alex M; Guittard, Frédéric; Barron, Andrew R

    2016-01-13

    We present a new class of superhydrophobic surfaces created from low-cost and easily synthesized aluminum oxide nanoparticles functionalized carboxylic acids having highly branched hydrocarbon (HC) chains. These branched chains are new low surface energy materials (LSEMs) which can replace environmentally hazardous and expensive fluorocarbons (FCs). Regardless of coating method and curing temperature, the resulting textured surfaces develop water contact angles (θ) of ∼155° and root-mean-square roughnesses (Rq) ≈ 85 nm, being comparable with equivalent FC functionalized surfaces (θ = 157° and Rq = 100 nm). The functionalized nanoparticles may be coated onto a variety of substrates to generate different superhydrophobic materials. PMID:26641156

  5. Metallic Magnetic Calorimeters for Absolute Activity Measurement

    NASA Astrophysics Data System (ADS)

    Loidl, M.; Leblanc, E.; Rodrigues, M.; Bouchard, J.; Censier, B.; Branger, T.; Lacour, D.

    2008-05-01

    We present a prototype of metallic magnetic calorimeters that we are developing for absolute activity measurements of low energy emitting radionuclides. We give a detailed description of the realization of the prototype, containing an 55Fe source inside the detector absorber. We present the analysis of first data taken with this detector and compare the result of activity measurement with liquid scintillation counting. We also propose some ways for reducing the uncertainty on the activity determination with this new technique.

  6. Determination of the polar and total surface energy distributions of particulates by inverse gas chromatography.

    PubMed

    Das, Shyamal C; Larson, Ian; Morton, David A V; Stewart, Peter J

    2011-01-18

    This Letter reports a technique of measuring polar surface energy distributions of lactose using inverse gas chromatography (IGC). The significance of this study is that the total surface energy distributions can now be characterized by combining the already known dispersive surface energy distribution with polar surface energy distribution determined in this study. The polar surface energy was calculated from the specific free energies for surface interactions with a monopolar basic probe, ethyl acetate, and a monopolar acidic probe, dichloromethane. PMID:21174410

  7. Superhydrophobic surfaces: A model approach to predict contact angle and surface energy of soil particles

    NASA Astrophysics Data System (ADS)

    Shirtcliffe, Neil; Hamlett, Christopher; McHale, Glen; Newton, Michael; Bachmann, Joerg; Woche, S.

    2010-05-01

    C. Hamlett(a), G. McHALE(a), N. Shirtcliffe(a), M. Newton(a), S.K. Woche(b), and J. BACHMANN(b) aSchool of Science & Technology, Nottingham Trent University, Clifton Lane, Nottingham, NG11 8NS, UK and bInstitute of Soil Science, Leibniz University Hannover, Herrenhaeuser Str.2, 30419, Hannover, Germany. Summary Wettability of soil affects a wide variety of processes including infiltration, preferential flow and surface runoff. The problem of determining contact angles and surface energy of powders, such as soil particles, remains unsolved. So far, several theories and approaches have been proposed, but formulation of surface and interfacial free energy, as regards its components, is still a very debatable issue. In the present study, the general problem of the interpretation of contact angles and surface free energy on chemically heterogeneous and rough soil particle surfaces are evaluated by a reformulation of the Cassie-Baxter equation assuming that the particles are attached on to a plane and rigid surface. Compared with common approaches, our model considers a roughness factor which depends on the Young's Law contact angle determined by the surface chemistry. Results of the model are discussed and compared with independent contact angle measurements using the Sessile Drop and the Wilhelmy Plate methods. Based on contact angle data, the critical surface tension of the grains were determined by the method proposed by Zisman. Experiments were made with glass beads and three soil materials ranging from sand to clay. Soil particles were coated with different loadings of dichlorodimethylsilane (DCDMS) to vary the wettability. Varying the solid surface tension using DCDMS treatments provided pure water wetting behaviours ranging from wettable to extremely hydrophobic with contact angles >150°. Results showed that the critical surface energy measured on grains with the highest DCDMS loadings was similar to the surface energy measured independently on ideal DCDMS

  8. Electronic Energy Transfer on CaO Surfaces

    SciTech Connect

    Joly, Alan G.; Beck, Kenneth M.; Hess, Wayne P.

    2008-09-28

    We excite low-coordinated surface sites of nanostructured CaO samples using tunable UV laser pulses and observe hyperthermal O-atom emission indicative of an electronic excited-state desorption mechanism. The O-atom yield increases dramatically with photon energy, between 3.75 and 5.4 eV, below the bulk absorption threshold. The peak of the kinetic energy distribution does not increase with photon energy in the range 3.9 to 5.15 eV. These results are analyzed in the context of a laser desorption model developed previously for nanostructured MgO samples. The data are consistent with desorption induced by exciton localization at corner-hole trapped surface sites following either direct corner excitation or diffusion and localization of excitons from higher coordinated surface sites.

  9. Surface modification using low energy ground state ion beams

    NASA Technical Reports Server (NTRS)

    Chutjian, Ara (Inventor); Hecht, Michael H. (Inventor); Orient, Otto J. (Inventor)

    1990-01-01

    A method of effecting modifications at the surfaces of materials using low energy ion beams of known quantum state, purity, flux, and energy is presented. The ion beam is obtained by bombarding ion-generating molecules with electrons which are also at low energy. The electrons used to bombard the ion generating molecules are separated from the ions thus obtained and the ion beam is directed at the material surface to be modified. Depending on the type of ion generating molecules used, different ions can be obtained for different types of surface modifications such as oxidation and diamond film formation. One area of application is in the manufacture of semiconductor devices from semiconductor wafers.

  10. Challenges of the surface energy budget and proposed ways forward

    NASA Astrophysics Data System (ADS)

    von Schuckmann, Karina; Josey, Simon; Gulev, Sergey; Trenberth, Kevin; Clayson, Carol Anne; Mathieu, Pierre Philippe; Wild, Martin

    2015-04-01

    To understand how the Earth's climate system balances the energy budget, we have to consider processes occurring at three levels: the surface of the Earth, where most solar heating takes place; the Top of the Atmosphere (TOA), where sunlight enters the system; and the atmosphere in between. At each level, the amount of incoming and outgoing energy, or net flux must, on average, be equal on longer time scales in an unchanging climate. Under the influence of external and/or internal climate forcing energy is not balanced anymore, and can hence, lead to a temporal positive or negative Earth's Energy Imbalance, which is currently estimated of the order of 0.5-1 Wm-2 (IPCC, 2013). Although it is known that the majority of this energy is stored in the global ocean (~93%), an overarching scientific challenge faced by the whole climate science community is related to achieving accuracy in the changes in storage and flows of energy throughout the climate system, hereby raising the question: "How is heat entering the global ocean?" This highlights the vital role of understanding the surface flux budget, though it is currently impossible to detect an imbalance equivalent to 1 Wm-2 via the estimation of the surface energy budget. This presentation is discussing the need of quantifying sea surface heat fluxes to the required level of accuracy needed to support the various climate science applications, which is currently a very challenging task of the surface energy budget community. The current level of uncertainties in global ocean mean and trends of heat and moisture fluxes remain higher than is required by many applications and it is still unclear which of the components of surface net heat flux contributes mostly to our uncertainties and where regionally these contributions are most significant. Using constraints on energy budget considerations, and hence, inter-comparisons to other independent observing systems as well as to re-enforce interdisciplinary collaborations for

  11. Energetics of nanoparticle oxides: interplay between surface energy and polymorphism†

    PubMed Central

    Navrotsky, Alexandra

    2003-01-01

    Many oxides tend to form different structures (polymorphs) for small particles. High temperature oxide melt solution calorimetry has been used to measure the enthalpy as a function of polymorphism and surface area for oxides of Al, Ti, and Zr. The results confirm crossovers in polymorph stability at the nanoscale. The energies of internal and external surfaces of zeolitic silicas with open framework structures are an order of magnitude smaller than those of oxides of normal density.

  12. Surface free energy analysis of adsorbents used for radioiodine adsorption

    NASA Astrophysics Data System (ADS)

    González-García, C. M.; Román, S.; González, J. F.; Sabio, E.; Ledesma, B.

    2013-10-01

    In this work, the surface free energy of biomass-based activated carbons, both fresh and impregnated with triethylenediamine, has been evaluated. The contribution of Lifshitz van der Waals components was determined by the model proposed by van Oss et al. The results obtained allowed predicting the most probable configurations of the impregnant onto the carbon surface and its influence on the subsequent adsorption of radioactive methyl iodide.

  13. Urban Surface Radiative Energy Budgets Determined Using Aircraft Scanner Data

    NASA Technical Reports Server (NTRS)

    Luvall, Jeffrey C.; Quattrochi, Dale A.; Rickman, Doug L.; Estes, Maury G.; Arnold, James E. (Technical Monitor)

    2002-01-01

    It is estimated that by the year 2025, 80% of the world's population will live in cities. The extent of these urban areas across the world can be seen in an image of city lights from the Defense Meteorological Satellite Program. In many areas of North America and Europe, it is difficult to separate individual cities because of the dramatic growth and sprawl of urbanized areas. This conversion of the natural landscape vegetation into man-made urban structures such as roads and buildings drastically alter the regional surface energy budgets, hydrology, precipitation patterns, and meteorology. One of the earliest recognized and measured phenomena of urbanization is the urban heat island (UHI) which was reported as early as 1833 for London and 1862 for Paris. The urban heat island results from the energy that is absorbed by man-made materials during the day and is released at night resulting in the heating of the air within the urban area. The magnitude of the air temperature difference between the urban and surrounding countryside is highly dependent on the structure of the urban area, amount of solar immolation received during the day, and atmospheric conditions during the night. These night time air temperature differences can be in the range of 2 to 5 C. or greater. Although day time air temperature differences between urban areas and the countryside exists during the day, atmospheric mixing and stability reduce the magnitude. This phenomena is not limited to large urban areas, but also occurs in smaller metropolitan areas. The UHI has significant impacts on the urban air quality, meteorology, energy use, and human health. The UPI can be mitigated through increasing the amount of vegetation and modification of urban surfaces using high albedo materials for roofs and paved surfaces. To understand why the urban heat island phenomenon exists it is useful to define the surface in terms of the surface energy budget. Surface temperature and albedo is a major component of

  14. An adaptive interpolation scheme for molecular potential energy surfaces.

    PubMed

    Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa

    2016-08-28

    The calculation of potential energy surfaces for quantum dynamics can be a time consuming task-especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version. PMID:27586901

  15. Effects of bearing surfaces on lap joint energy dissipation

    SciTech Connect

    Kess, H. R.; Rosnow, N. J.; Sidle, B. C.

    2001-01-01

    Energy is dissipated in mechanical systems in several forms. The major contributor to damping in bolted lap joints is friction, and the level of damping is a function of stress distribution in the bearing surfaces. This study examines the effects of bearing surface configuration on lap joint energy dissipation. The examination is carried out through the analysis of experimental results in a nonlinear framework. Then finite element models are constructed in a nonlinear framework to simulate the results. The experimental data were analyzed using piecewise linear log decrement. Phenomenological and non-phenomenological mathematical models were used to simulate joint behavior. Numerical results of experiments and analyses are presented.

  16. Scattered surface wave energy in the seismic coda

    USGS Publications Warehouse

    Zeng, Y.

    2006-01-01

    One of the many important contributions that Aki has made to seismology pertains to the origin of coda waves (Aki, 1969; Aki and Chouet, 1975). In this paper, I revisit Aki's original idea of the role of scattered surface waves in the seismic coda. Based on the radiative transfer theory, I developed a new set of scattered wave energy equations by including scattered surface waves and body wave to surface wave scattering conversions. The work is an extended study of Zeng et al. (1991), Zeng (1993) and Sato (1994a) on multiple isotropic-scattering, and may shed new insight into the seismic coda wave interpretation. The scattering equations are solved numerically by first discretizing the model at regular grids and then solving the linear integral equations iteratively. The results show that scattered wave energy can be well approximated by body-wave to body wave scattering at earlier arrival times and short distances. At long distances from the source, scattered surface waves dominate scattered body waves at surface stations. Since surface waves are 2-D propagating waves, their scattered energies should in theory follow a common decay curve. The observed common decay trends on seismic coda of local earthquake recordings particular at long lapse times suggest that perhaps later seismic codas are dominated by scattered surface waves. When efficient body wave to surface wave conversion mechanisms are present in the shallow crustal layers, such as soft sediment layers, the scattered surface waves dominate the seismic coda at even early arrival times for shallow sources and at later arrival times for deeper events.

  17. Ab Initio Potential Energy Surface for H-H2

    NASA Technical Reports Server (NTRS)

    Patridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene

    1993-01-01

    Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(0)) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

  18. Wettability and surface free energy of graphene films.

    PubMed

    Wang, Shiren; Zhang, Yue; Abidi, Noureddine; Cabrales, Luis

    2009-09-15

    Graphene sheets were produced through chemical exfoliation of natural graphite flake and hydrazine conversion. Subsequently, graphene sheets were assembled into a thin film, and microscale liquid droplets were placed onto the film surface for measurement of wettability and contact angle. It is found that a graphene oxide sheet is hydrophilic and a graphene sheet is hydrophobic. Isolated graphene layers seem more difficult to wet in comparison to graphite, and low adhesion work was found in the graphene-liquid interface. Approximation of solid-liquid interfacial energy with the equation of state theory was applied to determine the graphene surface energy. The results indicate that surface energy of graphene and graphene oxide is 46.7 and 62.1 mJ/m2, respectively, while natural graphite flake shows a surface free energy of 54.8 mJ/m2 at room temperature. These results will provide valuable guidance for the design and manufacturing of graphene-based biomaterials, medical instruments, structural composites, electronics, and renewable energy devices. PMID:19735153

  19. Locating landmarks on high-dimensional free energy surfaces.

    PubMed

    Chen, Ming; Yu, Tang-Qing; Tuckerman, Mark E

    2015-03-17

    Coarse graining of complex systems possessing many degrees of freedom can often be a useful approach for analyzing and understanding key features of these systems in terms of just a few variables. The relevant energy landscape in a coarse-grained description is the free energy surface as a function of the coarse-grained variables, which, despite the dimensional reduction, can still be an object of high dimension. Consequently, navigating and exploring this high-dimensional free energy surface is a nontrivial task. In this paper, we use techniques from multiscale modeling, stochastic optimization, and machine learning to devise a strategy for locating minima and saddle points (termed "landmarks") on a high-dimensional free energy surface "on the fly" and without requiring prior knowledge of or an explicit form for the surface. In addition, we propose a compact graph representation of the landmarks and connections between them, and we show that the graph nodes can be subsequently analyzed and clustered based on key attributes that elucidate important properties of the system. Finally, we show that knowledge of landmark locations allows for the efficient determination of their relative free energies via enhanced sampling techniques. PMID:25737545

  20. Absolute enantioselective separation: optical activity ex machina.

    PubMed

    Bielski, Roman; Tencer, Michal

    2005-11-01

    The paper describes methodology of using three independent macroscopic factors affecting molecular orientation to accomplish separation of a racemic mixture without the presence of any other chiral compounds, i. e., absolute enantioselective separation (AES) which is an extension of a concept of applying these factors to absolute asymmetric synthesis. The three factors may be applied simultaneously or, if their effects can be retained, consecutively. The resulting three mutually orthogonal or near orthogonal directors constitute a true chiral influence and their scalar triple product is the measure of the chirality of the system. AES can be executed in a chromatography-like microfluidic process in the presence of an electric field. It may be carried out on a chemically modified flat surface, a monolithic polymer column made of a mesoporous material, each having imparted directional properties. Separation parameters were estimated for these media and possible implications for the natural homochirality are discussed. PMID:16342798

  1. The surface energy balance at the Huygens landing site and the moist surface conditions on Titan

    NASA Astrophysics Data System (ADS)

    Williams, Kaj E.; McKay, Christopher P.; Persson, Fredrik

    2012-01-01

    The Huygens Probe provided a wealth of data concerning the atmosphere of Titan. It also provided tantalizing evidence of a small amount of surface liquid. We have developed a detailed surface energy balance for the Probe landing site. We find that the daily averaged non-radiative fluxes at the surface are 0.7 W m-2, much larger than the global average value predicted by McKay et al. (1991) of 0.037 W m-2. Considering the moist surface, the methane and ethane detected by the Probe from the surface is consistent with a ternary liquid of ethane, methane, and nitrogen present on the surface with mole fractions of methane, ethane, and nitrogen of 0.44, 0.34, and 0.22, respectively, and a total mass load of ∼0.05 kg m-2. If this liquid is included in the surface energy balance, only a small fraction of the non-radiative energy is due to latent heat release (∼10-3 W m-2). If the amount of atmospheric ethane is less than 0.6×10-5, the surface liquid is most likely evaporating over timescales of 5 Titan days, and the moist surface is probably a remnant of a recent precipitation event. If the surface liquid mass loading is increased to 0.5 kg m-2, then the liquid lifetime increases to ∼56 Titan days. Our modeling results indicate a dew cycle is unlikely, given that even when the diurnal variation of liquid is in equilibrium, the diurnal mass variation is only 3% of the total liquid. If we assume a high atmospheric mixing ratio of ethane (>0.6×10-5), the precipitation of liquid is large (38 cm/Titan year for an ethane mixing ratio of 2×10-5). Such a flux is many orders of magnitude in excess of the photochemical production rate of ethane.

  2. Surface Passivation and Junction Formation Using Low Energy Hydrogen Implants

    NASA Technical Reports Server (NTRS)

    Fonash, S. J.

    1985-01-01

    New applications for high current, low energy hydrogen ion implants on single crystal and polycrystal silicon grain boundaries are discussed. The effects of low energy hydrogen ion beams on crystalline Si surfaces are considered. The effect of these beams on bulk defects in crystalline Si is addressed. Specific applications of H+ implants to crystalline Si processing are discussed. In all of the situations reported on, the hydrogen beams were produced using a high current Kaufman ion source.

  3. Free energy surfaces in the superconducting mixed state

    NASA Technical Reports Server (NTRS)

    Finnemore, D. K.; Fang, M. M.; Bansal, N. P.; Farrell, D. E.

    1989-01-01

    The free energy surface for Tl2Ba2Ca2Cu3O1O has been measured as a function of temperature and magnetic field to determine the fundamental thermodynamic properties of the mixed state. The change in free energy, G(H)-G(O), is found to be linear in temperature over a wide range indicating that the specific heat is independent of field.

  4. Absolute radiometric calibration of advanced remote sensing systems

    NASA Technical Reports Server (NTRS)

    Slater, P. N.

    1982-01-01

    The distinction between the uses of relative and absolute spectroradiometric calibration of remote sensing systems is discussed. The advantages of detector-based absolute calibration are described, and the categories of relative and absolute system calibrations are listed. The limitations and problems associated with three common methods used for the absolute calibration of remote sensing systems are addressed. Two methods are proposed for the in-flight absolute calibration of advanced multispectral linear array systems. One makes use of a sun-illuminated panel in front of the sensor, the radiance of which is monitored by a spectrally flat pyroelectric radiometer. The other uses a large, uniform, high-radiance reference ground surface. The ground and atmospheric measurements required as input to a radiative transfer program to predict the radiance level at the entrance pupil of the orbital sensor are discussed, and the ground instrumentation is described.

  5. Effect of Surface Energy on Freezing Temperature of Water.

    PubMed

    Zhang, Yu; Anim-Danso, Emmanuel; Bekele, Selemon; Dhinojwala, Ali

    2016-07-13

    Previous studies have found that superhydrophobic surfaces are effective in delaying freezing of water droplets. However, the freezing process of water droplets on superhydrophobic surfaces depends on factors such as droplet size, surface area, roughness, and cooling rate. The role of surface energy, independent of any other parameters, in delaying freezing of water is not understood. Here, we have used infrared-visible sum frequency generation spectroscopy (SFG) to study the freezing of water next to solid substrates with water contact angles varying from 5° to 110°. We find that the freezing temperature of water decreases with increasing surface hydrophobicity only when the sample volume is small (∼10 μL). For a larger volume of water (∼300 μL), the freezing temperature is independent of surface energy. For water next to the surfaces with contact angle ≥54°, we observe a strong SFG peak associated with highly coordinated water. This research sheds new light on understanding the key factors in designing new anti-icing coatings. PMID:27314147

  6. Surface energy tailoring of glass by contact printed PDMS

    NASA Astrophysics Data System (ADS)

    Lamberti, A.; Quaglio, M.; Sacco, A.; Cocuzza, M.; Pirri, C. F.

    2012-09-01

    A simple contact printing method to modulate the surface wettability of glass employing poly(dimethyl)siloxane (PDMS) mold was investigated. PDMS is a well known material in microfluidics and soft lithography for biomedical applications, being easy to process, low cost, biocompatible and transparent. Moreover its wettability can be tuned, by the exposure to oxygen plasma, UV-ozone or chemical oxidant solutions, or by surface functionalization. Unfortunately the effects of these treatments are not so stable in time. In this work a method to modify the surface energy (SE) of PDMS by changing its composition is proposed. Different mixing ratios (polymer base/curing agent) are analyzed evidencing that SE decreases while increasing the content of the polymer base, permanently modifying the surface behavior. As a thin layer of PDMS can be transferred to glass surfaces by contact printing, it is possible to locally change the wettability of glass simply patterning PDMS. In this work a SE patterning technique for glass surfaces by PDMS transfer is proposed. The technological process is based on the fabrication of PDMS molds by lift-off technique using Laser Direct Writing (LDW) lithography to process commercial photoresist. The transferring process for structures having a width of 10 μm was studied for a chosen PDMS composition, analyzing the surface energy of the patterned thin film by contact angle (CA) measurements.

  7. Relationship between the surface energy and the histologic results of different titanium surfaces.

    PubMed

    Gehrke, Sergio Alexandre; Zizzari, Vincenzo Luca; Iaculli, Flavia; Mortellaro, Carmen; Tetè, Stefano; Piattelli, Adriano

    2014-05-01

    The aim of this study was to evaluate, through in vitro and in vivo studies, the existence of a relationship between surface energy, for wettability, and the clinical behavior of dental implants with different surfaces, one with a surface treated by sandblasting with titanium oxide microparticles followed by acid-etching treatment (experimental group) and another with a machined surface (control group). For the in vitro tests, a total of 30 titanium disks (15 disks for each group) were evaluated by scanning electron microscopy and dispersive energy spectroscopy and for surface roughness and wettability. For the in vivo tests, a total of 24 implants (12 implants for each group) were inserted in the tibiae of 6 rabbits and were removed after 30 and 60 days for histologic analysis. The results showed that the implants with the experimental surface presented a low wettability, and it also resulted in highly stimulated new bone formation in vivo, when compared with the control group dental implant. As for the bone formation, differences between the different surfaces seemed evident, both in quantity and in quality, as implants from the experimental group showed a higher new bone deposition than that from the control group. Thus, in vitro and in vivo tests demonstrated an excellent biologic response of the surfaces treated by sandblasting with microparticles of titanium oxide followed by acid etching. PMID:24820714

  8. Quasiparticle energy studies of bulk semiconductors, surfaces and nanotubes

    SciTech Connect

    Blase, X.F.

    1994-12-01

    Effects of many-body effects on electronic excitation energies (quasiparticle band structure) of these materials are explored. GW approximation, including local field effects, for self-energy operator is used to calculate quasi-particle energies. The newly discovered carbon nanotubes are studied; structural stability and band structures are calculated. BN nanotubes are also studied, and their stability is predicted. Unexpected electronic features are predicted for both systems. Filling of carbon nanotubes with metal atoms and the doping of BN nanotubes by carbon and other impurites is also studied. The occupied surface states at H/Si(111)-(1{times}1) surface are studied; it is shown that the electronic structure requires a full quasiparticle calculation even for this simple chemisorption system. The core level shift of the Si 2p levels for atoms near the H/Si(111)-(1{times}1) surface is calculated; a simple first order perturbation theory using pseudopotential and the local density approximation gives good results for the photoemission spectra of the core electrons. The quasiparticle energies of bulk hexagonal BN and those of an isolated BN sheet are studied; this provides an understanding of the quasiparticle band structure of BN nanotubes. A nearly free electron state with a wavefunction in the interlayer or vacuum region composes the bottom of the conduction bands. A mixed-space formalism is presented for calculating the dynamical screening effects and electron self-energy operator in solids; this provides an efficient algorithm to calculate quasiparticle energies for large systems.

  9. Surface Energy Balance Methods for Evapotranspiration - Some Enhancements and Applications

    NASA Astrophysics Data System (ADS)

    Gutschick, V. P.; Wang, J.; Sammis, T. W.

    2007-05-01

    Satellite-received radiances and auxiliary ground-based information are routinely used to estimate the evapotranspiration rate (ET, or LE as a latent heat energy flux density) on landscape elements. Many methods compute LE as a residual, computing the terms Rn, G, and H in the full energy-balance equation, S = Rn - G ¬ H - LE, where S is surface (canopy) heat storage (often assumed near zero), Rn is net radiation, G is heat flux into the (soil) surface, and H is the sensible heat flux. Computation of H is prone to errors in obtaining accurate radiometric temperatures, TR, of the surface and in relating TR to the true kinetic temperature of the surface heat source. The Surface Energy BAlance Land (SEBAL) method avoids the offset errors by introducing an assumption of a linear relation of TR to the surface-to-air temperature difference. This assumption, and several others, can introduce distinct errors and operational problems, which will be discussed, along with several improvements under development. The latter include direct regression solutions for LE, correcting for advection of energy and for the lapse rate of the surface (not air) temperature, and the use of auxiliary radiance-based information on vegetation water stress. Also to be discussed are potential applications of enhanced ET methods to estimate hydrologic redistributions (runon, runoff), the consequent spatial patterning of vegetation, and the implications of both for ecological studies (equilibrium canopy development, long-term acclimation of stomatal control) and ecosystem management (estimating forest water stress and its relations to stand density, forest thinning exercises, and hazards of fire and insect outbreaks).

  10. Casimir energy in a spherical surface within surface impedance approach: The Drude model

    NASA Astrophysics Data System (ADS)

    Rosa, Luigi; Trozzo, Lucia

    2016-09-01

    The Casimir Energy of a spherical cavity whose surface is characterized by means of its surface impedance is calculated. The material properties of the boundary are described by means of the Drude model, so that a generalization of a previous result, based on plasma model, is obtained. The limits of the proposed approach are analyzed and a possible solution is suggested. The possibility of modulating the sign of the Casimir force from positive (repulsion) to negative (attraction) is studied.

  11. Universal binding energy relation for cleaved and structurally relaxed surfaces.

    PubMed

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

    2014-02-01

    The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements. PMID:24356124

  12. Interaction of low energy electrons with platinum surface

    NASA Astrophysics Data System (ADS)

    Borka, D.; Tőkési, K.

    2015-07-01

    We present Monte Carlo simulation of low energy electrons backscattered from platinum (Pt) surface. We take into account both elastic and inelastic collisions during the simulation. For the case of the elastic scattering of electrons by Pt atoms we use the static field approximation with non-relativistic Schrödinger partial wave analysis. For the case of inelastic scattering we use the dielectric response formalism. In our simulations the primary electron energy is 250 eV and the incidence angle of the electron beam with respect to the surface is varied between 1° and 90°. The backscattered electron energy loss distributions for primary and as well for secondary electrons and the distribution of maximum electron penetration depths in the Pt sample were calculated using only the bulk and also the surface dielectric function. We found that the maximum attained depth of the electrons is around 20 Å, i.e. the electrons are at the vicinity of the surface. Therefore we expect that the experimental data will be close to our simulation using surface-excitations modes.

  13. Surface free energy of polypropylene and polycarbonate solidifying at different solid surfaces

    NASA Astrophysics Data System (ADS)

    Chibowski, Emil; Terpilowski, Konrad

    2009-12-01

    Advancing and receding contact angles of water, formamide, glycerol and diiodomethane were measured on polypropylene (PP) and polycarbonate (PC) sample surfaces which solidified at Teflon, glass or stainless steel as matrix surfaces. Then from the contact angle hystereses (CAH) the apparent free energies γstot of the surfaces were evaluated. The original PP surface is practically nonpolar, possessing small electron donor interaction ( γs-=1.91 mJ/m), as determined from the advancing contact angles of these liquids. It may result from impurities of the polymerization process. However, it increases up to 8-10 mJ/m 2 for PP surfaces contacted with the solids. The PC surfaces both original and modified show practically the same γs-=6.56.7 mJ/m. No electron acceptor interaction is found on the surfaces. The γstot of modified PP and PC surfaces depend on the kind of probe liquid and contacted solid surface. The modified PP γstot values determined from CAH of polar liquids are greater than that of original surface and they increase in the sequence: Teflon, glass, stainless steel surface, at which they solidified. No clear dependence is observed between γstot and dielectric constant or dipole moment of the polar probe liquids. The changes in γstot of the polymer surfaces are due to the polymer nature and changes in its surface structure caused by the structure and force field of the contacting solid. It has been confirmed by AFM images.

  14. The evaporative fraction as a measure of surface energy partitioning

    SciTech Connect

    Nichols, W.E.; Cuenca, R.H.

    1990-12-31

    The evaporative fraction is a ratio that expresses the proportion of turbulent flux energy over land surfaces devoted to evaporation and transpiration (evapotranspiration). It has been used to characterize the energy partition over land surfaces and has potential for inferring daily energy balance information based on mid-day remote sensing measurements. The HAPEX-MOBILHY program`s SAMER system provided surface energy balance data over a range of agricultural crops and soil types. The databases from this large-scale field experiment was analyzed for the purpose of studying the behavior and daylight stability of the evaporative fraction in both ideal and general meteorological conditions. Strong linear relations were found to exist between the mid-day evaporative fraction and the daylight mean evaporative fraction. Statistical tests however rejected the hypothesis that the two quantities were equal. The relations between the evaporative fraction and the surface soil moisture as well as soil moisture in the complete vegetation root zone were also explored.

  15. 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.

  16. Fermi surfaces and energy gaps of high-temperature superconductors

    SciTech Connect

    Shen, Z.X.; Dessau, D.S.

    1994-12-31

    In this short paper, the authors describe their recent experimental results from high-temperature superconductors. In the normal state, the data reveals interesting features of the Fermi surfaces and low energy excitations near the Fermi level. In the superconducting state, the data shows a very strong anisotropy in the superconducting gap.

  17. From Hubble's NGSL to Absolute Fluxes

    NASA Technical Reports Server (NTRS)

    Heap, Sara R.; Lindler, Don

    2012-01-01

    Hubble's Next Generation Spectral Library (NGSL) consists of R-l000 spectra of 374 stars of assorted temperature, gravity, and metallicity. Each spectrum covers the wavelength range, 0.18-1.00 microns. The library can be viewed and/or downloaded from the website, http://archive.stsci.edu/prepds/stisngsll. Stars in the NGSL are now being used as absolute flux standards at ground-based observatories. However, the uncertainty in the absolute flux is about 2%, which does not meet the requirements of dark-energy surveys. We are therefore developing an observing procedure that should yield fluxes with uncertainties less than 1 % and will take part in an HST proposal to observe up to 15 stars using this new procedure.

  18. Surface Energy Fluxes During Arctic Freeze-Up

    NASA Astrophysics Data System (ADS)

    Persson, Ola; Blomquist, Byron; Guest, Peter; Fairall, Christopher; Stammerjohn, Sharon; Brooks, Ian; Björk, Göran; Tjernström, Michael; Inoue, Jun

    2016-04-01

    This presentation will use atmospheric and ocean mixed-layer observations from three cruises during the past two years to examine the magnitude and variability of the air-ocean energy fluxes, the sources of the variability, the impact of the fluxes on the ocean mixed-layer thermal structure, and how these surface energy fluxes impact the initial ice formation. The measurements were made during the ACSE, Mirai, and Sea State field programs, the first two obtaining measurements near the ice edge in the Laptev and Chukchi Seas in September 2014 and the last along the advancing ice edge in the Beaufort/Chukchi Sea in October 2015. These time periods include the onset of continuous ocean heat loss, the initial episodic ice formation, and the core period for southward advance of the ice. Frequent atmospheric soundings and continuous remote-sensor measurements provide the vertical kinematic and thermodynamic structure in the lower troposphere. Broadband radiometers, turbulent flux sensors, surface temperature sensors, surface characterization instruments, and basic meteorological instrumentation provide continuous measurements of all surface energy flux terms (shortwave/longwave radiation, sensible/latent turbulent heat fluxes), allowing the quantification of the total energy exchange between the ocean and the atmosphere. Furthermore, each cruise provided continuous measurements of the upper-ocean temperature and salinity and frequent CTD measurements of the ocean temperature and salinity profiles, providing estimates of upper-ocean energy evolution. Various methods for characterizing the ocean surface (open ocean, ice cover, ice thickness, wave state, etc.) allow linking energy changes with changes in ocean surface conditions. Analyses of the September and October conditions show persistent ocean heat loss after Sep. 15 because of the reduction of downwelling shortwave radiation and strong impacts of off-ice airflow on turbulent heat fluxes and downwelling longwave

  19. Surface energy and radiation balance systems - General description and improvements

    NASA Technical Reports Server (NTRS)

    Fritschen, Leo J.; Simpson, James R.

    1989-01-01

    Surface evaluation of sensible and latent heat flux densities and the components of the radiation balance were desired for various vegetative surfaces during the ASCOT84 experiment to compare with modeled results and to relate these values to drainage winds. Five battery operated data systems equipped with sensors to determine the above values were operated for 105 station days during the ASCOT84 experiment. The Bowen ratio energy balance technique was used to partition the available energy into the sensible and latent heat flux densities. A description of the sensors and battery operated equipment used to collect and process the data is presented. In addition, improvements and modifications made since the 1984 experiment are given. Details of calculations of soil heat flow at the surface and an alternate method to calculate sensible and latent heat flux densities are provided.

  20. Ab initio potential energy surface and rovibrational states of HBO

    NASA Astrophysics Data System (ADS)

    Ha, Tae-Kyu; Makarewicz, Jan

    1999-01-01

    The potential energy surface describing the large-amplitude motion of H around the BO core in the HBO molecule has been determined from ab initio calculations. This surface has been sampled by a set of 170 grid points from a two-dimensional space defined by the stretching and the bending coordinates of the H nucleus. At each grid point, the BO bond length has been optimized using the second-order Møller-Plesset perturbation theory with the basis set aug-cc-pVTZ. The surface has a local minimum for the linear as well as the bent configuration of HBO. A low energy barrier to the linear configuration BOH causes a large-amplitude motion and a strong rovibrational interaction in the molecule. Its rovibrational dynamics is different from the dynamics in bent or quasilinear triatomic molecules.

  1. Thermal energy transport in a surface phonon-polariton crystal

    NASA Astrophysics Data System (ADS)

    Ordonez-Miranda, Jose; Tranchant, Laurent; Joulain, Karl; Ezzahri, Younes; Drevillon, Jérémie; Volz, Sebastian

    2016-01-01

    We demonstrate that the energy transport of surface phonon polaritons can efficiently be observed in a crystal made up of a three-dimensional assembly of spheroidal nanoparticles of silicon carbide. The ultralow phonon thermal conductivity of this nanostructure, along with its high surface area-to-volume ratio, allows the predominance of the polariton energy over that generated by phonons. The polariton dispersion relation, propagation length, and thermal conductance are numerically determined as functions of the size, shape, and temperature of the nanoparticles. It is shown that the thermal conductance of a crystal with prolate nanoparticles at 500 K and a minor (major) axis of 50 nm (5 μ m ) is 0.5 nW K-1 , which is comparable to the quantum of thermal conductance of polar nanowires. We also show that a nanoparticle size dispersion of up to 200 nm does not change significantly the polariton energy, which supports the technological feasibility of the proposed crystal.

  2. Three-dimensional potential energy surface of Ar–CO

    SciTech Connect

    Sumiyoshi, Yoshihiro; Endo, Yasuki

    2015-01-14

    A three-dimensional intermolecular potential energy surface of the Ar–CO complex has been determined by fitting most of the previously reported spectroscopic data, where observed transition frequencies by microwave, millimeter-wave, submillimeter-wave, and infrared spectroscopy were reproduced simultaneously within their experimental accuracies. A free rotor model Hamiltonian considering all the freedom of motions for an atom-diatom system was applied to calculate vibration-rotation energies. A three-dimensional potential energy surface obtained by ab initio calculations at the CCSD(T)-F12b/aug-cc-pV5Z level of theory was parameterized by a model function consisting of 46 parameters. They were used as initial values for the least-squares analysis of the experimental data. A total of 20 parameters were optimized to reproduce all the spectroscopic data.

  3. Communication: Fitting potential energy surfaces with fundamental invariant neural network.

    PubMed

    Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H

    2016-08-21

    A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energy surfaces for OH3 and CH4 were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations. PMID:27544080

  4. Supramolecular Surface Photochemistry: Cascade Energy Transfer between Encapsulated Dyes Aligned on a Clay Nanosheet Surface.

    PubMed

    Tsukamoto, Takamasa; Ramasamy, Elamparuthi; Shimada, Tetsuya; Takagi, Shinsuke; Ramamurthy, V

    2016-03-29

    Three coumarin derivatives (7-propoxy coumarin, coumarin-480, and coumarin-540a, 2, 3, and 4, respectively) having different absorption and emission spectra were encapsulated within a water-soluble organic capsule formed by the two positively charged ammonium-functionalized cavitand octaamine (OAm, 1). Guests 2, 3, and 4 absorb in ultraviolet, violet, and blue regions and emit in violet, blue, and green regions, respectively. Energy transfer between the above three coumarin@(OAm)2 complexes assembled on the surface of a saponite clay nanosheet was investigated by steady-state and time-resolved emission techniques. Judging from their emission and excitation spectra, we concluded that the singlet-singlet energy transfer proceeded from 2 to 3, from 2 to 4, and from 3 to 4 when OAm-encapsulated 2, 3, and 4 were aligned on a clay surface as two-component systems. Under such conditions, the energy transfer efficiencies for the paths 2* to 3, 2* to 4, and 3* to 4 were calculated to be 33, 36, and 50% in two-component systems. When all three coumarins were assembled on the surface and 2 was excited, the energy transfer efficiencies for the paths 2* to 3, 2* to 4, and 3* to 4 were estimated to be 32, 34, and 33%. A comparison of energy transfer efficiencies of the two-component and three-component systems revealed that excitation of 2 leads to emission from 4. Successful merging of supramolecular chemistry and surface chemistry by demonstrating novel multi-step energy transfer in a three-component dye encapsulated system on a clay surface opens up newer opportunities for exploring such systems in an artificial light-harvesting phenomenon. PMID:26963843

  5. Potential energy surfaces and reaction dynamics of polyatomic molecules

    SciTech Connect

    Chang, Yan-Tyng.

    1991-11-01

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

  6. Triangulating Nucleic Acid Conformations Using Multicolor Surface Energy Transfer.

    PubMed

    Riskowski, Ryan A; Armstrong, Rachel E; Greenbaum, Nancy L; Strouse, Geoffrey F

    2016-02-23

    Optical ruler methods employing multiple fluorescent labels offer great potential for correlating distances among several sites, but are generally limited to interlabel distances under 10 nm and suffer from complications due to spectral overlap. Here we demonstrate a multicolor surface energy transfer (McSET) technique able to triangulate multiple points on a biopolymer, allowing for analysis of global structure in complex biomolecules. McSET couples the competitive energy transfer pathways of Förster Resonance Energy Transfer (FRET) with gold-nanoparticle mediated Surface Energy Transfer (SET) in order to correlate systematically labeled points on the structure at distances greater than 10 nm and with reduced spectral overlap. To demonstrate the McSET method, the structures of a linear B-DNA and a more complex folded RNA ribozyme were analyzed within the McSET mathematical framework. The improved multicolor optical ruler method takes advantage of the broad spectral range and distances achievable when using a gold nanoparticle as the lowest energy acceptor. The ability to report distance information simultaneously across multiple length scales, short-range (10-50 Å), mid-range (50-150 Å), and long-range (150-350 Å), distinguishes this approach from other multicolor energy transfer methods. PMID:26795549

  7. Artificial ocean upwelling utilizing the energy of surface waves

    NASA Astrophysics Data System (ADS)

    Soloviev, Alexander

    2016-04-01

    Artificial upwelling can bring cold water from below the thermocline to the sea surface. Vershinsky, Pshenichnyy, and Soloviev (1987) developed a prototype device, utilizing the energy of surface waves to create an upward flow of water in the tube. This is a wave-inertia pump consisting of a vertical tube, a valve, and a buoy to keep the device afloat. An outlet valve at the top of the unit synchronizes the operation of the device with surface waves and prevents back-splashing. A single device with a 100 m long and 1.2 m diameter tube is able to produce up to 1 m3s‑1 flow of deep water to the surface. With a 10 oC temperature difference over 100 m depth, the negative heat supply rate to the sea surface is 42 MW, which is equivalent to a 42 Wm‑2 heat flux, if distributed over 1 km2 area. Such flux is comparable to the average net air-sea flux. A system of artificial upwelling devices can cool down the sea surface, modify climate on a regional scale and possibly help mitigate hurricanes. The cold water brought from a deeper layer, however, has a larger density than the surface water and therefore has a tendency to sink back down. In this work, the efficiency of wave-inertia pumps and climatic consequences are estimated for different environmental conditions using a computational fluid dynamics model.

  8. Theoretical characterization of the potential energy surface for NH + NO

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1992-01-01

    The potential energy surface (PES) for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculations to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction (CCI) calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics. Addition of NH to NO on a (2)A' surface, which correlated with N2 + OH or H + N2O products, involves barriers of 3.2 kcal/mol (trans) and 6.3 kcal/mol (cis). Experimental evidence for these barriers is found in earlier works. The (2)A' surface has no barrier to addition, but does not correlate with products. Surface crossings between the barrierless (2)A' surface and the (2)A' surface may be important. Production of N2 + OH products is predicted to occur via a planar saddle point of (2)A' symmetry. This is in accord with the preferential formation of II(A') lambda doublet levels of OH in earlier experiments. Addition of NH (1)delta to NO is found to occur on an excited state surface and is predicted to lead to N2O product as observed in earlier works.

  9. Localized description of surface energy gap effects in the resonant charge exchange between atoms and surfaces.

    PubMed

    Iglesias-García, A; García, Evelina A; Goldberg, E C

    2011-02-01

    The resonant charge exchange between atoms and surfaces is described by considering a localized atomistic view of the solid within the Anderson model. The presence of a surface energy gap is treated within a simplified tight-binding model of the solid, and a proper calculation of the Hamiltonian terms based on a LCAO expansion of the solid eigenstates is performed. It is found that interference terms jointly with a surface projected gap maximum at the Γ point and the Fermi level inside it, lead to hybridization widths negligible around the Fermi level. This result can explain experimental observations related to long-lived adsorbate states and anomalous neutral fractions of low energy ions in alkali/Cu(111) systems. PMID:21406877

  10. A Satellite Based Study of Surface Energy Fluxes and Closing the Energy Balance

    NASA Astrophysics Data System (ADS)

    Didari, S.; Skoko-Dobryansky, S.; Norouzi, H.

    2014-12-01

    All agricultural, hydrological and biological processes are affected by the amount of available energy. Spatially distributed air temperature is one of the most important variables in various scientific fields. Although meteorological stations provide accurate data observations, their spatial coverage is limited and thus often insufficient for environmental modeling. Remote sensing provides the spatial data and it fills the spatial and temporal gaps left by the meteorological stations. In this study, the surface energy balance and Moderate Resolution Imaging Spectroradiometer (MODIS) products through the years 2003-2013 are used in order to estimate air temperature for New York City region and Fars Province region in south of Iran. Land surface temperature, evapotranspiration and surface reflectance data were obtained from MODIS, and by using the surface energy balance equation the air temperature is computed and analyzed. The amount of fluxes seasonally is investigated as one the most important and governing components of the energy balance.

  11. A graphite calorimeter for absolute measurements of absorbed dose to water: application in medium-energy x-ray filtered beams

    NASA Astrophysics Data System (ADS)

    Pinto, M.; Pimpinella, M.; Quini, M.; D'Arienzo, M.; Astefanoaei, I.; Loreti, S.; Guerra, A. S.

    2016-02-01

    The Italian National Institute of Ionizing Radiation Metrology (ENEA-INMRI) has designed and built a graphite calorimeter that, in a water phantom, has allowed the determination of the absorbed dose to water in medium-energy x-rays with generating voltages from 180 to 250 kV. The new standard is a miniaturized three-bodies calorimeter, with a disc-shaped core of 21 mm diameter and 2 mm thickness weighing 1.134 g, sealed in a PMMA waterproof envelope with air-evacuated gaps. The measured absorbed dose to graphite is converted into absorbed dose to water by means of an energy-dependent conversion factor obtained from Monte Carlo simulations. Heat-transfer correction factors were determined by FEM calculations. At a source-to-detector distance of 100 cm, a depth in water of 2 g cm-2, and at a dose rate of about 0.15 Gy min-1, results of calorimetric measurements of absorbed dose to water, D w, were compared to experimental determinations, D wK, obtained via an ionization chamber calibrated in terms of air kerma, according to established dosimetry protocols. The combined standard uncertainty of D w and D wK were estimated as 1.9% and 1.7%, respectively. The two absorbed dose to water determinations were in agreement within 1%, well below the stated measurement uncertainties. Advancements are in progress to extend the measurement capability of the new in-water-phantom graphite calorimeter to other filtered medium-energy x-ray qualities and to reduce the D w uncertainty to around 1%. The new calorimeter represents the first implementation of in-water-phantom graphite calorimetry in the kilovoltage range and, allowing independent determinations of D w, it will contribute to establish a robust system of absorbed dose to water primary standards for medium-energy x-ray beams.

  12. Estimating land surface energy fluxes over Mt.Everest area of the Tibetan Plateau by using the ASTER and in situ data

    NASA Astrophysics Data System (ADS)

    Han, Cunbo; Ma, Yaoming; Liu, Xin; Chen, Xuelong; Ma, Weiqiang

    2013-04-01

    Determination of land surface energy fluxes is a difficult and crucial work over heterogeneous landscape especially over mountainous regions. In this study, based on 9 scenes of ASTER (Advanced Spaceborne Thermal Emission and Reflection Radiometer) images from 2006 to 2011 and in situ data around Mt.Everest area of the Tibetan Plateau, land surface characteristic variables (albedo, land surface temperature, NDVI and vegetation fraction) and energy fluxes (net radiation flux, soil heat flux, sensible heat flux and latent heat flux) was estimated by using SEBS (Surface Energy Balance System) model. During calculating net radiation, the effect of topography was taken into account by DEM data. The total incoming solar radiation at the ground surface was separated into three parts, the solar direct radiation, the diffuse sky radiation and the adjacent terrain reflected radiation. The results of estimation were validated by land surface observations in the Qomolangma (Mt. Everest) Station for Atmospheric and Environmental Observation and Research, Chinese Academy of Sciences (QOMS/CAS). It is shown that the derived land surface characteristic variables and energy fluxes are in good accordance with the land surface and their thermodynamic status. The mean absolute percentage difference of albedo, land surface temperature and net radiation flux is less than 10%.

  13. Surface-Energy Dependent Contact Activation of Blood Factor XII

    PubMed Central

    Golas, Avantika; Parhi, Purnendu; Dimachkie, Ziad O.; Siedlecki, Christopher A.; Vogler, Erwin A.

    2009-01-01

    Contact activation of blood factor XII (FXII, Hageman factor) in neat-buffer solution exhibits a parabolic profile when scaled as a function of silanized-glass-particle activator surface energy (measured as advancing water adhesion tension τao=γlvocosθ in dyne/cm, where γlvo is water interfacial tension in dyne/cm and θ is the advancing contact angle). Nearly equal activation is observed at the extremes of activator water-wetting properties −36<τao<72 dyne/cm (0° ≤ θ < 120°), falling sharply through a broad minimum within the 20<τao<40 dyne/cm (55° < θ < 75°) range over which activation yield (putatively FXIIa) rises just above detection limits. Activation is very rapid upon contact with all activators tested and did not significantly vary over 30 minutes of continuous FXII-procoagulant contact. Results suggest that materials falling within the 20<τao<40 dyne/cm surface-energy range should exhibit minimal activation of blood-plasma coagulation through the intrinsic pathway. Surface chemistries falling within this range are, however, a perplexingly difficult target for surface engineering because of the critical balance that must be struck between hydrophobicity and hydrophilicity. Results are interpreted within the context of blood plasma coagulation and the role of water and proteins at procoagulant surfaces. PMID:19892397

  14. Potential energy surface of triplet N2O2

    NASA Astrophysics Data System (ADS)

    Varga, Zoltan; Meana-Pañeda, Rubén; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G.

    2016-01-01

    We present a global ground-state triplet potential energy surface for the N2O2 system that is suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation. The surface is based on multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. In the multireference calculations, the active space has 14 electrons in 12 orbitals. The calculations cover nine arrangements corresponding to dissociative diatom-diatom collisions of N2, O2, and nitric oxide (NO), the interaction of a triatomic molecule (N2O and NO2) with the fourth atom, and the interaction of a diatomic molecule with a single atom (i.e., the triatomic subsystems). The global ground-state potential energy surface was obtained by fitting the many-body interaction to 54 889 electronic structure data points with a fitting function that is a permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances.

  15. Potential energy surface of triplet N2O2.

    PubMed

    Varga, Zoltan; Meana-Pañeda, Rubén; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G

    2016-01-14

    We present a global ground-state triplet potential energy surface for the N2O2 system that is suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation. The surface is based on multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. In the multireference calculations, the active space has 14 electrons in 12 orbitals. The calculations cover nine arrangements corresponding to dissociative diatom-diatom collisions of N2, O2, and nitric oxide (NO), the interaction of a triatomic molecule (N2O and NO2) with the fourth atom, and the interaction of a diatomic molecule with a single atom (i.e., the triatomic subsystems). The global ground-state potential energy surface was obtained by fitting the many-body interaction to 54 889 electronic structure data points with a fitting function that is a permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances. PMID:26772574

  16. Hyperthermal Energy Collisions of CF3 + Ions with Modified Surfaces: Surface-Induced Dissociation

    SciTech Connect

    Rezayat, T.; Shukla, A.

    2004-01-01

    Collisions of low-energy ions, especially polyatomic ions, with surfaces have become an active area of research due to their numerous applications in chemistry, physics and material sciences. An interesting aspect of such collisions is the dissociation of ions which has been successfully exploited for the characterization of colliding ions, especially high mass ions from biological molecules. However, detailed studies of the energy transfer and dissociation have been performed only for a few simple systems and hence the mechanism(s) of ions’ excitation and dissociation are not as well understood even for small ions. We have therefore undertaken a study of the dissociation of a small polyatomic ion, CF3+, at several collision energies between 28.8 eV and 159 eV in collision with fluorinated alkyl thiol on gold 111 crystal and a LiF surface. These experiments were performed using a custom built tandem mass spectrometer where the energy and intensity distributions of the scattered fragment ions were measured as a function of the fragment ion mass and scattering angle. In contrast with the previous studies of the dissociation of ethanol and acetone cations where the inelastically scattered primary ions dominated the collision process (up to ~50 eV maximum energy used in those experiments), we did not observe a measurable abundance of inelastically scattered undissociated CF3+ ions at all energies studied here. We observed all fragment ions, CF2+, CF+, F+ and C+ at all energies studied with the relative intensity of the highest energy pathway, C+, increasing with collision energy. Also, the dissociation efficiency decreased significantly as the collision energy was increased from to 159 eV. The energy distributions of nearly all the fragment ions showed two distinct components, one corresponding to the loss of nearly all of the kinetic energy and scattered over a broad angular range while the other corresponding to smaller kinetic energy losses and scattered closer to

  17. Absolute dosimetry for extreme-ultraviolet lithography

    NASA Astrophysics Data System (ADS)

    Berger, Kurt W.; Campiotti, Richard H.

    2000-06-01

    The accurate measurement of an exposure dose reaching the wafer on an extreme ultraviolet (EUV) lithographic system has been a technical challenge directly applicable to the evaluation of candidate EUV resist materials and calculating lithography system throughputs. We have developed a dose monitoring sensor system that can directly measure EUV intensities at the wafer plane of a prototype EUV lithographic system. This sensor system, located on the wafer stage adjacent to the electrostatic chuck used to grip wafers, operates by translating the sensor into the aerial image, typically illuminating an 'open' (unpatterned) area on the reticle. The absolute signal strength can be related to energy density at the wafer, and thus used to determine resist sensitivity, and the signal as a function of position can be used to determine illumination uniformity at the wafer plane. Spectral filtering to enhance the detection of 13.4 nm radiation was incorporated into the sensor. Other critical design parameters include the packaging and amplification technologies required to place this device into the space and vacuum constraints of a EUV lithography environment. We describe two approaches used to determine the absolute calibration of this sensor. The first conventional approach requires separate characterization of each element of the sensor. A second novel approach uses x-ray emission from a mildly radioactive iron source to calibrate the absolute response of the entire sensor system (detector and electronics) in a single measurement.

  18. An exploration of the ozone dimer potential energy surface

    SciTech Connect

    Azofra, Luis Miguel; Alkorta, Ibon; Scheiner, Steve

    2014-06-28

    The (O{sub 3}){sub 2} dimer potential energy surface is thoroughly explored at the ab initio CCSD(T) computational level. Five minima are characterized with binding energies between 0.35 and 2.24 kcal/mol. The most stable may be characterized as slipped parallel, with the two O{sub 3} monomers situated in parallel planes. Partitioning of the interaction energy points to dispersion and exchange as the prime contributors to the stability, with varying contributions from electrostatic energy, which is repulsive in one case. Atoms in Molecules analysis of the wavefunction presents specific O⋯O bonding interactions, whose number is related to the overall stability of each dimer. All internal vibrational frequencies are shifted to the red by dimerization, particularly the antisymmetric stretching mode whose shift is as high as 111 cm{sup −1}. In addition to the five minima, 11 higher-order stationary points are identified.

  19. An exploration of the ozone dimer potential energy surface

    NASA Astrophysics Data System (ADS)

    Azofra, Luis Miguel; Alkorta, Ibon; Scheiner, Steve

    2014-06-01

    The (O3)2 dimer potential energy surface is thoroughly explored at the ab initio CCSD(T) computational level. Five minima are characterized with binding energies between 0.35 and 2.24 kcal/mol. The most stable may be characterized as slipped parallel, with the two O3 monomers situated in parallel planes. Partitioning of the interaction energy points to dispersion and exchange as the prime contributors to the stability, with varying contributions from electrostatic energy, which is repulsive in one case. Atoms in Molecules analysis of the wavefunction presents specific O⋯O bonding interactions, whose number is related to the overall stability of each dimer. All internal vibrational frequencies are shifted to the red by dimerization, particularly the antisymmetric stretching mode whose shift is as high as 111 cm-1. In addition to the five minima, 11 higher-order stationary points are identified.

  20. An exploration of the ozone dimer potential energy surface.

    PubMed

    Azofra, Luis Miguel; Alkorta, Ibon; Scheiner, Steve

    2014-06-28

    The (O3)2 dimer potential energy surface is thoroughly explored at the ab initio CCSD(T) computational level. Five minima are characterized with binding energies between 0.35 and 2.24 kcal/mol. The most stable may be characterized as slipped parallel, with the two O3 monomers situated in parallel planes. Partitioning of the interaction energy points to dispersion and exchange as the prime contributors to the stability, with varying contributions from electrostatic energy, which is repulsive in one case. Atoms in Molecules analysis of the wavefunction presents specific O⋯O bonding interactions, whose number is related to the overall stability of each dimer. All internal vibrational frequencies are shifted to the red by dimerization, particularly the antisymmetric stretching mode whose shift is as high as 111 cm(-1). In addition to the five minima, 11 higher-order stationary points are identified. PMID:24985642

  1. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions

    NASA Astrophysics Data System (ADS)

    Jiang, Bin; Guo, Hua

    2014-07-01

    The permutation invariant polynomial-neural network (PIP-NN) method for constructing highly accurate potential energy surfaces (PESs) for gas phase molecules is extended to molecule-surface interaction PESs. The symmetry adaptation in the NN fitting of a PES is achieved by employing as the input symmetry functions that fulfill both the translational symmetry of the surface and permutation symmetry of the molecule. These symmetry functions are low-order PIPs of the primitive symmetry functions containing the surface periodic symmetry. It is stressed that permutationally invariant cross terms are needed to avoid oversymmetrization. The accuracy and efficiency are demonstrated in fitting both a model PES for the H2 + Cu(111) system and density functional theory points for the H2 + Ag(111) system.

  2. Absolute transition probabilities of phosphorus.

    NASA Technical Reports Server (NTRS)

    Miller, M. H.; Roig, R. A.; Bengtson, R. D.

    1971-01-01

    Use of a gas-driven shock tube to measure the absolute strengths of 21 P I lines and 126 P II lines (from 3300 to 6900 A). Accuracy for prominent, isolated neutral and ionic lines is estimated to be 28 to 40% and 18 to 30%, respectively. The data and the corresponding theoretical predictions are examined for conformity with the sum rules.-

  3. A graphite calorimeter for absolute measurements of absorbed dose to water: application in medium-energy x-ray filtered beams.

    PubMed

    Pinto, M; Pimpinella, M; Quini, M; D'Arienzo, M; Astefanoaei, I; Loreti, S; Guerra, A S

    2016-02-21

    The Italian National Institute of Ionizing Radiation Metrology (ENEA-INMRI) has designed and built a graphite calorimeter that, in a water phantom, has allowed the determination of the absorbed dose to water in medium-energy x-rays with generating voltages from 180 to 250 kV. The new standard is a miniaturized three-bodies calorimeter, with a disc-shaped core of 21 mm diameter and 2 mm thickness weighing 1.134 g, sealed in a PMMA waterproof envelope with air-evacuated gaps. The measured absorbed dose to graphite is converted into absorbed dose to water by means of an energy-dependent conversion factor obtained from Monte Carlo simulations. Heat-transfer correction factors were determined by FEM calculations. At a source-to-detector distance of 100 cm, a depth in water of 2 g cm(-2), and at a dose rate of about 0.15 Gy min(-1), results of calorimetric measurements of absorbed dose to water, D(w), were compared to experimental determinations, D wK, obtained via an ionization chamber calibrated in terms of air kerma, according to established dosimetry protocols. The combined standard uncertainty of D(w) and D(wK) were estimated as 1.9% and 1.7%, respectively. The two absorbed dose to water determinations were in agreement within 1%, well below the stated measurement uncertainties. Advancements are in progress to extend the measurement capability of the new in-water-phantom graphite calorimeter to other filtered medium-energy x-ray qualities and to reduce the D(w) uncertainty to around 1%. The new calorimeter represents the first implementation of in-water-phantom graphite calorimetry in the kilovoltage range and, allowing independent determinations of D(w), it will contribute to establish a robust system of absorbed dose to water primary standards for medium-energy x-ray beams. PMID:26841127

  4. Bifurcations on Potential Energy Surfaces of Organic Reactions

    PubMed Central

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

    2009-01-01

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

  5. Communication: Separable potential energy surfaces from multiplicative artificial neural networks

    SciTech Connect

    Koch, Werner Zhang, Dong H.

    2014-07-14

    We present a potential energy surface fitting scheme based on multiplicative artificial neural networks. It has the sum of products form required for efficient computation of the dynamics of multidimensional quantum systems with the multi configuration time dependent Hartree method. Moreover, it results in analytic potential energy matrix elements when combined with quantum dynamics methods using Gaussian basis functions, eliminating the need for a local harmonic approximation. Scaling behavior with respect to the complexity of the potential as well as the requested accuracy is discussed.

  6. Low energy electron bombardment induced surface contamination of Ru mirrors

    NASA Astrophysics Data System (ADS)

    Al-Ajlony, A.; Kanjilal, A.; Catalfano, M.; Harilal, S. S.; Hassanein, A.; Rice, B.

    2012-03-01

    The impact of secondary electrons induced contamination of the Ru surface was investigated. Mirror-like Ru sample was bombarded with low energy (100 eV) electrons and the change in surface chemistry was investigated using X-ray photoelectron spectroscopy (XPS).Along with XPS studies the corresponding effect on in-situ EUV reflectivity was examined by exposing the Ru surface to photons at a wavelength of 13.5 nm in an ultrahigh vacuum chamber. Detailed XPS analyses showed a sudden increase in carbon concentrations on the Ru surface in the first 60 min, followed by a slow but linear growth in carbon concentration. In parallel, a noticeable decrease in water content was observed during the time of electrons irradiation along with slight oxidation of pure Ru surface. All chemical changes were discussed in terms of the electrons bombardment mediated dissociation of water and hydrocarbon molecules. A time dependent EUV reflectivity measurements show insignificant change in reflectivity up to 510 min of electrons bombardment. The impact of water molecules on the Ru surface and the accumulation of carbon through dissociation of residual hydrocarbons is discussed in details.

  7. Seasonal Contrasts in the Surface Energy Balance of the Sahel

    SciTech Connect

    Miller, Ron; Slingo, A.; Barnard, James C.; Kassianov, Evgueni I.

    2009-03-14

    Over most of the world ocean, heating of the surface by sunlight is balanced predominately by evaporative cooling. Even over land, moisture for evaporation is available from vegetation or the soil reservoir. However, at the ARM Mobile Facility in Niamey, Niger, soil moisture is so depleted that evaporation makes a significant contribution to the surface energy balance only at the height of the rainy season, when precipitation has replenished the soil reservoir. Using observations at the Mobile Facility from late 2005 to early 2007, we describe how the surface balances radiative forcing. How the surface compensates time-averaged solar heating varies with seasonal changes in atmospheric water vapor, which modulates the greenhouse effect and the ability of the surface to radiate thermal energy directly to space. During the dry season, sunlight is balanced mainly by longwave radiation and the turbulent flux of sensible heat. The ability of longwave radiation to cool the surface drops after the onset of the West African summer monsoon, when moist, oceanic air flows onshore, increasing local column moisture and atmospheric opacity at these wavelengths. After the monsoon onset, but prior to significant rainfall, solar heating is compensated mainly by the sensible heat flux. During the rainy season, the magnitude of evaporation is initially controlled by the supply of moisture from precipitation. However, by the height of the rainy season, sufficient precipitation has accumulated at the surface that evaporation is related to the flux demanded by solar radiation, and radiative forcing of the surface is balanced comparably by the latent, sensible, and longwave fluxes. Radiative forcing of the surface also varies on a subseasonal time scale due to fluctuations in water vapor, clouds, and aerosol concentration. Except at the height of the rainy season, subseasonal forcing is balanced mainly by sensible heating and longwave anomalies. The efficacy of the sensible heat flux

  8. Tuning surface porosity on vanadium surface by low energy He+ ion irradiation

    NASA Astrophysics Data System (ADS)

    Tripathi, J. K.; Novakowski, T. J.; Hassanein, A.

    2016-08-01

    In the present study, we report on tuning the surface porosity on vanadium surfaces using high-flux, low-energy He+ ion irradiation as function of sample temperature. Polished, mirror-finished vanadium samples were irradiated with 100 eV He+ ions at a constant ion-flux of 7.2 × 1020 ions m-2 s-1 for 1 h duration at constant sample temperatures in the wide range of 823-1173 K. Our results show that the surface porosity of V2O5 (naturally oxidized vanadium porous structure, after taking out from UHV) is strongly correlated to the sample temperature and is highly tunable. In fact, the surface porosity significantly increases with reducing sample temperature and reaches up to ∼87%. Optical reflectivity on these highly porous V2O5 surfaces show ∼0% optical reflectivity at 670 nm wavelength, which is very similar to that of "black metal". Combined with the naturally high melting point of V2O5, this very low optical reflectivity suggests potential application in solar power concentration technology. Additionally, this top-down approach guarantees relatively good contact between the different crystallites and avoids electrical conductivity limitations (if required). Since V2O5 is naturally a potential photocatalytic material, the resulting sub-micron-sized cube-shaped porous structures could be used in solar water splitting for hydrogen production in energy applications.

  9. Theoretical characterization of the potential energy surface for NH + NO

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1993-01-01

    The potential energy surface for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculation to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics.

  10. Electronic structure, molecular bonding and potential energy surfaces

    SciTech Connect

    Ruedenberg, K.

    1993-12-01

    By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.

  11. MCSCF potential energy surface for photodissociation of formaldehyde

    NASA Technical Reports Server (NTRS)

    Jaffe, R. L.; Morokuma, K.

    1976-01-01

    The ground state potential energy surface for the dissociation of formaldehyde (H2CO to H2 and CO) is calculated with the ab initio MCSCF method with an extended (4-31G) basis set. The location, barrier height, and force constants of the transition state are determined, and the normal coordinate analysis is carried out. The calculated barrier height is 4.5 eV. Based on the calculated quantities, the detailed mechanism of the photochemical dissociation is discussed.

  12. Surface conversion techniques for low energy neutral atom imagers

    NASA Technical Reports Server (NTRS)

    Quinn, J. M.

    1995-01-01

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

  13. Surface energy increase of oxygen-plasma-treated PET

    SciTech Connect

    Cioffi, M.O.H.; Voorwald, H.J.C.; Mota, R.P

    2003-03-15

    Prosthetic composite is a widely used biomaterial that satisfies the criteria for application as an organic implant without adverse reactions. Polyethylene therephthalate (PET) fiber-reinforced composites have been used because of the excellent cell adhesion, biodegradability and biocompatibility. The chemical inertness and low surface energy of PET in general are associated with inadequate bonds for polymer reinforcements. It is recognized that the high strength of composites, which results from the interaction between the constituents, is directly related to the interfacial condition or to the interphase. A radio frequency plasma reactor using oxygen was used to treat PET fibers for 5, 20, 30 and 100 s. The treatment conditions were 13.56 MHz, 50 W, 40 Pa and 3.33x10{sup -7} m{sup 3}/s. A Rame-Hart goniometer was used to measure the contact angle and surface energy variation of fibers treated for different times. The experimental results showed contact angle values from 47 deg. to 13 deg. and surface energies from 6.4x10{sup -6} to 8.3x10{sup -6} J for the range of 5 to 100 s, respectively. These results were confirmed by the average ultimate tensile strength of the PET fiber/ polymethylmethacrylate (PMMA) matrix composite tested in tensile mode and by scanning electron microscopy.

  14. Minimum energy paths of wetting transitions on grooved surfaces.

    PubMed

    Pashos, George; Kokkoris, George; Boudouvis, Andreas G

    2015-03-17

    A method that computes minimum energy paths (MEPs) of wetting transitions is developed. The method couples the Cahn-Hilliard formulation of a modified phase-field method with the simplified string method. Its main computational kernel is the fast Fourier transform that is efficiently performed on graphics processing units. The effectiveness of the proposed method is demonstrated on two types of transitions of droplets on grooved surfaces. The first is the transition from the Cassie-Baxter wetting state to the Wenzel state, where it is shown that it progresses in a sequential manner with the droplet wetting each groove successively. The second transition type is a lateral displacement of the droplet against the grooves, where the droplet successively detaches/attaches from/to the rear/front protrusion of the surface (a transition in the reverse order is also possible). The energy barriers of both the transitions are extracted from the MEP; they are useful for the evaluation of the robustness of superhydrophobic surfaces (resistance to the Cassie-Baxter to Wenzel transition) and the droplet mobility on those surfaces (high mobility/small resistance to lateral displacements). The relation of the MEP with the potential transition paths coming from the solution space mapping is discussed. PMID:25715270

  15. Inverse scattering at fixed energy on asymptotically hyperbolic Liouville surfaces

    NASA Astrophysics Data System (ADS)

    Daudé, Thierry; Kamran, Niky; Nicoleau, Francois

    2015-12-01

    In this paper, we study an inverse scattering problem on Liouville surfaces having two asymptotically hyperbolic ends. The main property of Liouville surfaces consists of the complete separability of the Hamilton-Jacobi equations for the geodesic flow. An important related consequence is the fact that the stationary wave equation can be separated into a system of radial and angular ODEs. The full scattering matrix at fixed energy associated to a scalar wave equation on asymptotically hyperbolic Liouville surfaces can be thus simplified by considering its restrictions onto the generalized harmonics corresponding to the angular separated ODE. The resulting partial scattering matrices consists in a countable set of 2 × 2 matrices whose coefficients are the so called transmission and reflection coefficients. It is shown that the reflection coefficients are nothing but generalized Weyl-Titchmarsh (WT) functions for the radial ODE in which the generalized angular momentum is seen as the spectral parameter. Using the complex angular momentum method and recent results on 1D inverse problem from generalized WT functions, we show that the knowledge of the reflection operators at a fixed non-zero energy is enough to determine uniquely the metric of the asymptotically hyperbolic Liouville surface under consideration.

  16. 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.

  17. Product energy distributions and energy partitioning in O atom reactions on surfaces

    NASA Technical Reports Server (NTRS)

    Halpern, Bret; Kori, Moris

    1987-01-01

    Surface reactions involving O atoms are likely to be highly exoergic, with different consequences if energy is channeled mostly to product molecules or surface modes. Thus the surface may become a source of excited species which can react elsewhere, or a sink for localized heat deposition which may disrupt the surface. The vibrational energy distribution of the product molecule contains strong clues about the flow of released energy. Two instructive examples of energy partitioning at surfaces are the Pt catalyzed oxidations: (1) C(ads) + O(ads) yields CO* (T is greater than 1000 K); and (2) CO(ads) + O(gas) yields CO2* (T is approx. 300 K). The infrared emission spectra of the excited product molecules were recorded and the vibrational population distributions were determined. In reaction 1, energy appeared to be statistically partitioned between the product CO and several Pt atoms. In reaction 2, partitioning was non-statistical; the CO2 asymmetric stretch distribution was inverted. In gas reactions these results would indicate a long lived and short lived activated complex. The requirement that Pt be heated in O atoms to promote reaction of atomic O and CO at room temperature is specifically addressed. Finally, the fraction of released energy that is deposited in the catalyst is estimated.

  18. Absolute rates of hole transfer in DNA.

    PubMed

    Senthilkumar, Kittusamy; Grozema, Ferdinand C; Guerra, Célia Fonseca; Bickelhaupt, F Matthias; Lewis, Frederick D; Berlin, Yuri A; Ratner, Mark A; Siebbeles, Laurens D A

    2005-10-26

    Absolute rates of hole transfer between guanine nucleobases separated by one or two A:T base pairs in stilbenedicarboxamide-linked DNA hairpins were obtained by improved kinetic analysis of experimental data. The charge-transfer rates in four different DNA sequences were calculated using a density-functional-based tight-binding model and a semiclassical superexchange model. Site energies and charge-transfer integrals were calculated directly as the diagonal and off-diagonal matrix elements of the Kohn-Sham Hamiltonian, respectively, for all possible combinations of nucleobases. Taking into account the Coulomb interaction between the negative charge on the stilbenedicarboxamide linker and the hole on the DNA strand as well as effects of base pair twisting, the relative order of the experimental rates for hole transfer in different hairpins could be reproduced by tight-binding calculations. To reproduce quantitatively the absolute values of the measured rate constants, the effect of the reorganization energy was taken into account within the semiclassical superexchange model for charge transfer. The experimental rates could be reproduced with reorganization energies near 1 eV. The quantum chemical data obtained were used to discuss charge carrier mobility and hole-transport equilibria in DNA. PMID:16231945

  19. Attachment of Galerucella nymphaeae (Coleoptera, Chrysomelidae) to surfaces with different surface energy.

    PubMed

    Grohmann, Constanze; Blankenstein, Andreas; Koops, Sven; Gorb, Stanislav N

    2014-12-01

    Numerous studies deal with insect attachment onto surfaces with different roughness; however, little is known about insect attachment onto surfaces that have different chemistry. In the present study, we describe the attachment structures of the water-lily leaf beetle Galerucella nymphaeae and test the hypothesis that the larval and adult stages generate the strongest attachment on surfaces with contact angles that are similar to those of leaves of their host plants. The larvae bear a smooth attachment system with arolium-like structures at their legs and a pygopodium at the abdomen tip. Adults have pointed setae on the ventral side of the two proximal tarsomeres and densely arranged spatula-shaped ones on their third tarsomere. In a centrifugal force tester, larvae and adults attained the highest friction forces and safety factors on surfaces with a water contact angle of 83 deg compared to those of 6, 26 and 109 deg. This comes close to the contact angle of their host plant Nuphar lutea (86 deg). The similarity in larval and adult performances might be a result of the similar chemical composition of their attachment fluid. We compare our findings with previous studies on the forces that insects generate on surfaces with different surface energies. PMID:25324345

  20. Peptide adsorption on the hydrophobic surface: A free energy perspective

    NASA Astrophysics Data System (ADS)

    Sheng, Yuebiao; Wang, Wei; Chen, P.

    2011-05-01

    Protein adsorption is a very attractive topic which relates to many novel applications in biomaterials, biotechnology and nanotechnology. Ionic complementary peptides are a group of novel nano-biomaterials with many biomedical applications. In this work, molecular dynamics simulations of the ionic-complementary peptide EAK16-II on a hydrophobic graphite surface were performed under neutral, acidic and basic solution conditions. Adsorption free energy contour maps were obtained by analyzing the dynamical trajectories. Hydrophobic interactions were found to govern the adsorption of the first peptide molecule, and both hydrophobic and electrostatic interactions contributed to the adsorption of the second peptide molecule. Especially under acidic and basic solution conditions, interplay existed among chain-chain hydrophobic, chain-surface hydrophobic and chain-chain electrostatic interactions during the adsorption of the second peptide molecule. Non-charged residues were found to lie on the graphite surface, while charged residue side-chains oriented towards the solution after the peptide deposited on the surface. These results provide a basis for understanding peptide adsorption on the hydrophobic surface under different solution conditions, which is useful for novel applications such as bioactive implant devices and drug delivery material design.

  1. Reconnoitering the effect of shallow groundwater on land surface temperature and surface energy balance using MODIS and SEBS

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The possibility of observing shallow groundwater depth and areal extent using satellite measurements can support groundwater models and vast irrigation systems management. Besides, these measurements help to integrate groundwater effects on surface energy balance within land surface models and clima...

  2. New Material Development for Surface Layer and Surface Technology in Tribology Science to Improve Energy Efficiency

    NASA Astrophysics Data System (ADS)

    Ismail, R.; Tauviqirrahman, M.; Jamari, Jamari; Schipper, D. J.

    2009-09-01

    This paper reviews the development of new material and surface technology in tribology and its contribution to energy efficiency. Two examples of the economic benefits, resulted from the optimum tribology in the transportation sector and the manufacturing industry are discussed. The new materials are proposed to modify the surface property by laminating the bulk material with thin layer/coating. Under a suitable condition, the thin layer on a surface can provide a combination of good wear, a low friction and corrosion resistance for the mechanical components. The innovation in layer technology results molybdenum disulfide (MoS2), diamond like carbon (DLC), cubic boron nitride (CBN) and diamond which perform satisfactory outcome. The application of the metallic coatings to carbon fibre reinforced polymer matrix composites (CFRP) has the capacity to provide considerable weight and power savings for many engineering components. The green material for lubricant and additives such as the use of sunflower oil which possesses good oxidation resistance and the use of mallee leaves as bio-degradable solvent are used to answer the demand of the environmentally friendly material with good performance. The tribology research implementation for energy efficiency also touches the simple things around us such as: erasing the laser-print in a paper with different abrasion techniques. For the technology in the engineering surface, the consideration for generating the suitable surface of the components in running-in period has been discussed in order to prolong the components life and reduce the machine downtime. The conclusion, tribology can result in reducing manufacturing time, reducing the maintenance requirements, prolonging the service interval, improving durability, reliability and mechanical components life, and reducing harmful exhaust emission and waste. All of these advantages will increase the energy efficiency and the economic benefits.

  3. Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface

    NASA Astrophysics Data System (ADS)

    Lorenz, Sönke; Scheffler, Matthias; Gross, Axel

    2006-03-01

    A neural network (NN) approach is proposed for the representation of six-dimensional ab initio potential-energy surfaces (PES) for the dissociation of a diatomic molecule at surfaces. We report tests of NN representations that are fitted to six-dimensional analytical PESs for H2 dissociation on the clean and the sulfur covered Pd(100) surfaces. For the present study we use high-dimensional analytical PESs as the basis for the NN training, as this enables us to investigate the influence of phase space sampling on adsorption rates in great detail. We note, however, that these analytical PESs were obtained from detailed density functional theory calculations. When information about the PES is collected only from a few high-symmetric adsorption sites, we find that the obtained adsorption probabilities are not reliable. Thus, intermediate configurations need to be considered as well. However, it is not necessary to map out complete elbow plots above nonsymmetric sites. Our study suggests that only a few additional energies need to be considered in the region of activated systems where the molecular bond breaks. With this understanding, the required number of NN training energies for obtaining a high-quality PES that provides a reliable description of the dissociation and adsorption dynamics is orders of magnitude smaller than the number of total-energy calculations needed in traditional ab initio on the fly molecular dynamics. Our analysis also demonstrates the importance of a reliable, high-dimensional PES to describe reaction rates for dissociative adsorption of molecules at surfaces.

  4. Reducing measurement scale mismatch to improve surface energy flux estimation

    NASA Astrophysics Data System (ADS)

    Iwema, Joost; Rosolem, Rafael; Rahman, Mostaquimur; Blyth, Eleanor; Wagener, Thorsten

    2016-04-01

    Soil moisture importantly controls land surface processes such as energy and water partitioning. A good understanding of these controls is needed especially when recognizing the challenges in providing accurate hyper-resolution hydrometeorological simulations at sub-kilometre scales. Soil moisture controlling factors can, however, differ at distinct scales. In addition, some parameters in land surface models are still often prescribed based on observations obtained at another scale not necessarily employed by such models (e.g., soil properties obtained from lab samples used in regional simulations). To minimize such effects, parameters can be constrained with local data from Eddy-Covariance (EC) towers (i.e., latent and sensible heat fluxes) and Point Scale (PS) soil moisture observations (e.g., TDR). However, measurement scales represented by EC and PS still differ substantially. Here we use the fact that Cosmic-Ray Neutron Sensors (CRNS) estimate soil moisture at horizontal footprint similar to that of EC fluxes to help answer the following question: Does reduced observation scale mismatch yield better soil moisture - surface fluxes representation in land surface models? To answer this question we analysed soil moisture and surface fluxes measurements from twelve COSMOS-Ameriflux sites in the USA characterized by distinct climate, soils and vegetation types. We calibrated model parameters of the Joint UK Land Environment Simulator (JULES) against PS and CRNS soil moisture data, respectively. We analysed the improvement in soil moisture estimation compared to uncalibrated model simulations and then evaluated the degree of improvement in surface fluxes before and after calibration experiments. Preliminary results suggest that a more accurate representation of soil moisture dynamics is achieved when calibrating against observed soil moisture and further improvement obtained with CRNS relative to PS. However, our results also suggest that a more accurate

  5. Optomechanics for absolute rotation detection

    NASA Astrophysics Data System (ADS)

    Davuluri, Sankar

    2016-07-01

    In this article, we present an application of optomechanical cavity for the absolute rotation detection. The optomechanical cavity is arranged in a Michelson interferometer in such a way that the classical centrifugal force due to rotation changes the length of the optomechanical cavity. The change in the cavity length induces a shift in the frequency of the cavity mode. The phase shift corresponding to the frequency shift in the cavity mode is measured at the interferometer output to estimate the angular velocity of absolute rotation. We derived an analytic expression to estimate the minimum detectable rotation rate in our scheme for a given optomechanical cavity. Temperature dependence of the rotation detection sensitivity is studied.

  6. The Absolute Spectrum Polarimeter (ASP)

    NASA Technical Reports Server (NTRS)

    Kogut, A. J.

    2010-01-01

    The Absolute Spectrum Polarimeter (ASP) is an Explorer-class mission to map the absolute intensity and linear polarization of the cosmic microwave background and diffuse astrophysical foregrounds over the full sky from 30 GHz to 5 THz. The principal science goal is the detection and characterization of linear polarization from an inflationary epoch in the early universe, with tensor-to-scalar ratio r much greater than 1O(raised to the power of { -3}) and Compton distortion y < 10 (raised to the power of{-6}). We describe the ASP instrument and mission architecture needed to detect the signature of an inflationary epoch in the early universe using only 4 semiconductor bolometers.

  7. Energy transfer from noble-gas ions to surfaces: Collisions with carbon, silicon, copper, silver, and gold in the range 100--4000 eV

    SciTech Connect

    Coufal, H.; Winters, H.F.; Bay, H.L. ); Eckstein, W. )

    1991-09-01

    The energy deposited into carbon, silicon, copper, silver, and gold surfaces by He{sup +}, Ar{sup +}, and Xe{sup +} ions impinging with kinetic energy in the range 100--4000 eV has been measured. These studies employed a highly sensitive calorimeter together with a modified physical electronics instrument ion gun. Pulses of ions from the gun were directed at the film that had been evaporated directly onto the pyroelectric material. A voltage proportional to the energy deposited is developed across the material and sensed with a lock-in detector. Xe{sup +} deposits more than 95% of its energy between 500 and 4000 eV for all materials. The other ions deposit at least 80% of their energy in this range. The dependence of energy deposition upon ion and substrate mass and ion energy is about that expected from calculations and physical principles. The energy reflection from surfaces is also investigated by computer simulation using the TRIM.SP program. The experimental trends are semiquantitatively reproduced by the simulation, but there are some quantitative differences in the absolute results. As would be expected from previous calculations, the energy-reflection coefficients do not appear to scale with the ratio of target mass to ion mass or with reduced energy. The implication of these results for the understanding of collisional processes at solid surfaces will be discussed.

  8. Revisiting Bangham's law of adsorption-induced deformation: changes of surface energy and surface stress.

    PubMed

    Gor, Gennady Y; Bernstein, Noam

    2016-04-14

    When fluids are adsorbed on a solid surface they induce noticeable stresses, which cause the deformation of the solid. D. H. Bangham and co-authors performed a series of experimental measurements of adsorption-induced strains, and concluded that physisorption causes expansion, which is proportional to the lowering of the surface energy Δγ. This statement is referred to as the Bangham effect or Bangham's law. However, it is known that the quantity that controls the deformation is actually the change in surface stress Δf rather than surface energy Δγ, but this difference has not been considered in the context of adsorption-induced deformation of mesoporous materials. We use the Brunauer-Emmett-Teller (BET) theory to derive both values and show the difference between them. We find the condition when the difference between the two vanishes, and Bangham's law is applicable; it is likely that this condition is satisfied in most cases, and prediction of strain based on Δγ is a good approximation. We show that this is the case for adsorption of argon and water on Vycor glass. Finally, we show that the difference between Δγ and Δf can explain some of the experimental data that contradicts Bangham's law. PMID:27001041

  9. Measuring surface energy and evapotranspiration across Caribbean mangrove forests

    NASA Astrophysics Data System (ADS)

    Lagomasino, D.; Fatoyinbo, T. E.; Price, R.

    2014-12-01

    Coastal mangroves lose large amounts of water through evapotranspiration (ET) that can be equivalent to the amount of annual rainfall in certain years. Satellite remote sensing has been used to estimate surface energy and ET variability in many forested ecosystems, yet has been widely overlooked in mangrove forests. Using a combination of long-term datasets (30-year) acquired from the NASA Landsat 5 and 7 satellite databases, the present study investigated ET and surface energy balance variability between two mangrove forest sites in the Caribbean: 1) Everglades National Park (ENP; Florida, USA) and 2) Sian Ka'an Biosphere Reserve (SKBR; Quintana Roo, Mexico). A satellite-derived surface energy balance model was used to estimate ET in tall and scrub mangroves environments at ENP and SKBR. Results identified significant differences in soil heat flux measurements and ET between the tall and scrub mangrove environments. Scrub mangroves exhibited the highest soil heat flux coincident with the lowest biophysical indices (i.e., Fractional Vegetation Cover, Normalized Difference Vegetation Index, and Soil-Adjusted Vegetation Index) and ET rates. Mangrove damage and mortality was observed on the satellite images following strong tropical storms and associated with anthropogenic modifications and resulted in low values in spectral vegetation indices, higher soil heat flux, and higher ET. Recovery of the spectral characteristics, soil heat flux and ET was within 1-2 years following hurricane disturbance while, degradation caused by human disturbance persisted for many years. Remotely sensed ET of mangrove forests can provide estimates over a few decades and provide us with some understanding of how these environments respond to disturbances to the landscape in periods where no ground data exists or in locations that are difficult to access. Moreover, relationships between energy and water balance components developed for the coastal mangroves of Florida and Mexico could be

  10. Molecular dynamics study on surface structure and surface energy of rutile TiO 2 (1 1 0)

    NASA Astrophysics Data System (ADS)

    Song, Dai-Ping; Liang, Ying-Chun; Chen, Ming-Jun; Bai, Qing-Shun

    2009-03-01

    The formula for surface energy was modified in accordance with the slab model of molecular dynamics (MDs) simulations, and MD simulations were performed to investigate the relaxed structure and surface energy of perfect and pit rutile TiO 2(1 1 0). Simulation results indicate that the slab with a surface more than four layers away from the fixed layer expresses well the surface characteristics of rutile TiO 2 (1 1 0) surface; and the surface energy of perfect rutile TiO 2 (1 1 0) surface converges to 1.801±0.001 J m -2. The study on perfect and pit slab models proves the effectiveness of the modified formula for surface energy. Moreover, the surface energy of pit surface is higher than that of perfect surface and exhibits an upper-concave parabolic increase and a step-like increase with increasing the number of units deleted along [0 0 1] and [1 1 0], respectively. Therefore, in order to obtain a higher surface energy, the direction along which atoms are cut out should be chosen in accordance with the pit sizes: [ 1¯10] direction for a small pit size and [0 0 1] direction for a big pit size; or alternatively the odd units of atoms along [1 1 0] direction are removed.

  11. Wetting of a High-Energy Fiber Surface

    PubMed

    McHale; Käb; Newton; Rowan

    1997-02-15

    The measurement of the equilibrium contact angle of a small droplet of fluid partially wetting a flat solid surface provides information on the solid-liquid interfacial energy. However, if the spreading power, S = gammaSV - (gammaSL + gammaLV), of the surface is positive the liquid spreads completely, no equilibrium contact angle exists, and the resulting thin film has an ultimate thickness determined by Van der Waal's forces. On a chemically identical solid surface with only the geometry changed to a cylinder the same droplet of fluid which completely wets the flat surface can provide an equilibrium conformation. The indefinite spreading tendency is inhibited and the equilibrium is not necessarily a thin sheathing film about the fiber, but can have a macroscopic profile. On a high energy cylindrical surface a barrelling type droplet is only approximately spherical in cross section. Near the three phase contact line the curvature can change sign and measurement of the contact angle becomes difficult. In this work we consider the theoretical profile for such droplets and calculate the extent to which decreasing the fiber radius changes the surface energy and the maximum slope of the profile. We suggest that measurements of the inflection angle in addition to the reduced thickness and reduced length of the droplet provide an improved means of characterizing droplet on fiber systems. Experiments are reported showing the changes in contact length, droplet height, and inflection angle for poly(dimethyl)siloxane oils on copper cylinders of different diameters. These cylinders are produced from the same initial copper wire by etching in sodium hydroxide to produce controlled diameters ranging from 0.07 to 0.49 mm. As the curvature increases with reducing diameter the influence of gravity diminishes and the shape increasingly conforms to a symmetric barreling droplet type. Furthermore, as the reduced volume of fluid increases the inflection angle increases from 7° to 30

  12. Theoretical studies of potential energy surfaces and computational methods.

    SciTech Connect

    Shepard, R.

    2006-01-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces (PES) involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. Most of our work focuses on general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of molecular geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  13. Theoretical studies of potential energy surfaces and computational methods

    SciTech Connect

    Shepard, R.

    1993-12-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  14. Concrete with carpet recyclates: suitability assessment by surface energy evaluation.

    PubMed

    Schmidt, H; Cieślak, M

    2008-01-01

    Worn out textile floor coverings are burdensome wastes that are degraded in landfill sites after a very long period of time. One of the ways to manage this kind of waste may be the use of carpet recyclate (CR) as an additive for concrete reinforcement. Therefore, an attempt was made to predict the effects of recyclate additives on the durability a concrete-carpet mixture by employing the method of assessing surface properties of components in the concrete-carpet recyclates composite. Testing was performed on carpet wastes, containing polyamide (PA) and polypropylene (PP) piles and butadiene-styrene resin with chalk filler (BSC) as back coating, to assess the suitability of CR additive for concrete reinforcement by surface energy evaluation. Based on the measurements of contact angles, the free surface energy of recyclate components was determined. The reversible work of adhesion at the interface between these components in dry and wet states was also calculated. The results show that CR with both PA and PP fibers form a strong and water-resistant bond with concrete. PMID:17611097

  15. Surface effects on the energy-generating performance of piezoelectric circular nanomembrane energy harvesters under pressure loading

    NASA Astrophysics Data System (ADS)

    Wang, K. F.; Wang, B. L.

    2014-10-01

    The influence of surface effects on the energy-generating performance of piezoelectric circular nanomembrane energy harvesters under blood pressure is studied. The effects of surface elasticity, surface piezoelectricity, residual surface stress and geometry nonlinear strain are incorporated in the present model. An approximated closed-form solution for the electrical energy of the nanomembrane is derived by using the energy method. Results show that positive surface elasticity and residual surface stress reduce the electrical energy and the surface piezoelectricity effect increases the electrical energy. The influence of surface effect on the energy-generating performance of piezoelectric circular membranes is more significant for a membrane with a small thickness and a large radius-to-thickness ratio.

  16. Effective-surface-energy approach for size effects in ferroics

    NASA Astrophysics Data System (ADS)

    Wang, Jin; Tagantsev, Alexander K.; Setter, Nava

    2015-03-01

    We present a simple approach enabling analytical treatments of size effects in ferroelectric samples of complicated shapes for the cases where long-range depolarizing effects are not involved. The key element of the approach is the presentation of the energy of the system as the sum of the bulk and effective surface energy (like in the classical nucleation problem), while the latter is expressed as a function of the bulk value of the order parameter. The effective surface energy is calculated in terms of the Kretschmer-Binder framework. The size-driven shift of TC in the ferroelectric thin films with in-plane polarization and the nanowires with axial polarization is studied using the proposed approach and the results are compared with those exact. In the limit of large extrapolation length, the approach reproduces the exact results (analytical and numerical). For short extrapolation lengths, it can provide a good approximation to the exact results for the case of second-order phase transitions. For ferroelectrics with the first-order phase transition having the maximal correlation length smaller than the extrapolation length (a common situation in perovskites), the approach provides as well an appropriate description of the size effect on the transition temperature. The proposed approach can be used for the description of the size effect not only in ferroelectrics, but in other ferroics as well.

  17. The Dynamics of Laurentian Great Lakes Surface Energy Budgets

    NASA Astrophysics Data System (ADS)

    Spence, C.; Blanken, P.; Lenters, J. D.; Gronewold, A.; Kerkez, B.; Xue, P.; Froelich, N.

    2015-12-01

    The Laurentian Great Lakes constitute the largest freshwater surface in the world and are a valuable North American natural and socio-economic resource. In response to calls for improved monitoring and research on the energy and water budgets of the lakes, there has been a growing ensemble of in situ measurements - including offshore eddy flux towers, buoy-based sensors, and vessel-based platforms -deployed through an ongoing, bi-national collaboration known as the Great Lakes Evaporation Network (GLEN). The objective of GLEN is to reduce uncertainty in Great Lakes seasonal and 6-month water level forecasts, as well as climate change projections of the surface energy balance and water level fluctuations. Although It remains challenging to quantify and scale energy budgets and fluxes over such large water bodies, this presentation will report on recent successes in three areas: First, in estimating evaporation rates over each of the Great Lakes; Second, defining evaporation variability among the lakes, especially in winter and; Third, explaining the interaction between ice cover, water temperature, and evaporation across a variety of temporal and spatial scales. Research gaps remain, particularly those related to spatial variability and scaling of turbulent fluxes, so the presentation will also describe how this will be addressed with enhanced instrument and platform arrays.

  18. Effect of Radiant Energy on Near-Surface Water

    PubMed Central

    Chai, Binghua; Yoo, Hyok; Pollack, Gerald H.

    2010-01-01

    While recent research on interfacial water has focused mainly on the few interfacial layers adjacent to the solid boundary, century-old studies have extensively shown that macroscopic domains of liquids near interfaces acquire features different from the bulk. Interest in these long-range effects has been rekindled by recent observations showing that colloidal and molecular solutes are excluded from extensive regions next to many hydrophilic surfaces [Zheng and Pollack Phys. Rev. E 2003, 68, 031408]. Studies of these aqueous “exclusion zones” reveal a more ordered phase than bulk water, with local charge separation between the exclusion zones and the regions beyond [Zheng et al. Colloid Interface Sci. 2006, 127, 19; Zheng and Pollack Water and the Cell: Solute exclusion and potential distribution near hydrophilic surfaces; Springer: Netherlands, 2006; pp 165–174], here confirmed using pH measurements. The main question, however, is where the energy for building these charged, low-entropy zones might come from. It is shown that radiant energy profoundly expands these zones in a reversible, wavelength-dependent manner. It appears that incident radiant energy may be stored in the water as entropy loss and charge separation. PMID:19827846

  19. Molecular potential energy surfaces for interstellar chemistry and fusion applications

    NASA Astrophysics Data System (ADS)

    Braams, Bastiaan J.; Huang, Xinchuan; Jin, Zhong; Xie, Zhen; Zhang, Xiubin; Bowman, Joel M.; Sharma, Amit Raj; Scheider, Ralf

    2006-04-01

    In the Born-Oppenheimer approximation the electronic Schr"odinger equation is solved given the nuclear positions as parameters, and this defines the potential energy surface. We have used computational invariant theory and the MAGMA computer algebra system as an aid to develop representations for the potential energy and dipole moment surfaces that are fully invariant under permutations of like nuclei, extending an approach that for 3-body and 4-body systems has a long history, e.g. [J. N. Murrell et al. Molecular Potential Energy Functions, Wiley, 1984]. A many-body (cluster) expansion is used to describe reaction complexes. The methods have been applied in an almost routine way for systems of up to 7 nuclei, including several molecules that are of interest for interstellar chemistry and for the issue of hydrocarbon breakdown in fusion edge plasma: H5^+, CH5, CH5^+, C2H3^+, and their fragments, with C2H5^+ on the way. The mathematical and computional methods and the hydrocarbon applications will be presented.

  20. How important is getting the land surface energy exchange correct in WRF for wind energy forecasting?

    NASA Astrophysics Data System (ADS)

    Wharton, S.; Simpson, M.; Osuna, J. L.; Newman, J. F.; Biraud, S.

    2013-12-01

    Wind power forecasting is plagued with difficulties in accurately predicting the occurrence and intensity of atmospheric conditions at the heights spanned by industrial-scale turbines (~ 40 to 200 m above ground level). Better simulation of the relevant physics would enable operational practices such as integration of large fractions of wind power into power grids, scheduling maintenance on wind energy facilities, and deciding design criteria based on complex loads for next-generation turbines and siting. Accurately simulating the surface energy processes in numerical models may be critically important for wind energy forecasting as energy exchange at the surface strongly drives atmospheric mixing (i.e., stability) in the lower layers of the planetary boundary layer (PBL), which in turn largely determines wind shear and turbulence at heights found in the turbine rotor-disk. We hypothesize that simulating accurate a surface-atmosphere energy coupling should lead to more accurate predictions of wind speed and turbulence at heights within the turbine rotor-disk. Here, we tested 10 different land surface model configurations in the Weather Research and Forecasting (WRF) model including Noah, Noah-MP, SSiB, Pleim-Xiu, RUC, and others to evaluate (1) the accuracy of simulated surface energy fluxes to flux tower measurements, (2) the accuracy of forecasted wind speeds to observations at rotor-disk heights, and (3) the sensitivity of forecasting hub-height rotor disk wind speed to the choice of land surface model. WRF was run for four, two-week periods covering both summer and winter periods over the Southern Great Plains ARM site in Oklahoma. Continuous measurements of surface energy fluxes and lidar-based wind speed, direction and turbulence were also available. The SGP ARM site provided an ideal location for this evaluation as it centrally located in the wind-rich Great Plains and multi-MW wind farms are rapidly expanding in the area. We found significant differences in

  1. Surface analysis of zeolites: An XPS, variable kinetic energy XPS, and low energy ion scattering study

    NASA Astrophysics Data System (ADS)

    Bare, Simon R.; Knop-Gericke, Axel; Teschner, Detre; Hävacker, Michael; Blume, Raoul; Rocha, Tulio; Schlögl, Robert; Chan, Ally S. Y.; Blackwell, N.; Charochak, M. E.; ter Veen, Rik; Brongersma, Hidde H.

    2016-06-01

    The surface Si/Al ratio in a series of zeolite Y samples has been obtained using laboratory XPS, synchrotron (variable kinetic energy) XPS, and low energy ion scattering (LEIS) spectroscopy. The non-destructive depth profile obtained using variable kinetic energy XPS is compared to that from the destructive argon ion bombardment depth profile from the lab XPS instrument. All of the data indicate that the near surface region of both the ammonium form and steamed Y zeolites is strongly enriched in aluminum. It is shown that when the inelastic mean free path of the photoelectrons is taken into account the laboratory XPS of aluminosilicates zeolites does not provide a true measurement of the surface stoichiometry, while variable kinetic energy XPS results in a more surface sensitive measurement. A comprehensive Si/Al concentration profile as a function of depth is developed by combining the data from the three surface characterization techniques. The LEIS spectroscopy reveals that the topmost atomic layer is further enriched in Al compared to subsequent layers.

  2. Low energy argon ion irradiation surface effects on triglycine sulfate

    NASA Astrophysics Data System (ADS)

    Aragó, Carmen; Plaza, José L.; Marqués, Manuel I.; Gonzalo, Julio A.

    2013-09-01

    An experimental study of the effects of low energy (1-2 keV) argon ion (Ar+) irradiation on Triglycine Sulfate (TGS) has been performed. Ferroelectric parameters, such as the Curie temperature TC determined from the dielectric constant peaks ɛ(T), or the remnant polarization Pr, and coercive field Ec, obtained from the hysteresis loops, show interesting differences between samples irradiated in ferroelectric and paraelectric phases, respectively. The radiation damage seems to be superficial, as observed by AFM microscope, and the surface alteration in both phases becomes eventually notorious when the radiation dosage increases.

  3. Energy storage considerations for a robotic Mars surface sampler

    NASA Technical Reports Server (NTRS)

    O'Donnell, P. M.; Cataldo, R. L.; Gonzalez-Sanabria, O. D.

    1988-01-01

    The characteristics of various energy storage systems (including Ni-Cd, Ni-H2, Ag-Zn, Li-XS, Na-S, PbSO4, and regenerative fuel cell systems) considered for a robotic Mars surface sampler are reviewed. It is concluded that the bipolar nickel-hydrogen battery and the sodium-sulfur battery are both viable candidates as storage systems for the rover's Radioisotope Thermoelectric Generator. For a photovoltaic storage system, the regenerative fuel cell and the bipolar nickel-hydrogen battery are the primary candidates.

  4. A global potential energy surface for ArH2

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.

    1992-01-01

    We describe a simple analytic representation of the ArH2 potential energy surface which well reproduces the results of extensive ab initio electronic structure calculations. The analytic representation smoothly interpolates between the dissociated H2 and strong bonding limits. In the fitting process, emphasis is made on accurately reproducing regions of the potential expected to be important for high temperature (ca. 3000 K) collision processes. Overall, the anisotropy and H2 bond length dependence of the analytic representation well reproduce the input data.

  5. Effective anchoring energy in dipolar organic film on metals surfaces

    NASA Astrophysics Data System (ADS)

    Iwamoto, Mitsumasa; Zakharov, A. V.

    2007-04-01

    The influence of electron injection from the metal electrode into organic liquid crystal dipolar film on the effective anchoring energy (EAE) of the polar organic film is discussed from the energy point of view. It is shown that the accounting for the injected carrier in organic film results in a polynomial function for the EAE expanded up to the fourth order in cos θs, where θs is the polar angle of the director nˆ at the film/metal interface. It is also shown that in a certain range of the location of centroid of the injected carrier z¯ the destabilizing surface polarization mechanism may lead to destruction of the linear anchoring strength coefficient w1. The strong influence of z¯ on the quadratic term w2 also has been demonstrated.

  6. Stabilized quasi-Newton optimization of noisy potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Schaefer, Bastian; Ghasemi, S. Alireza; Roy, Shantanu; Goedecker, Stefan; Goedecker Group Team

    Optimizations of atomic positions belong to the most frequently performed tasks in electronic structure calculations. Many simulations like global minimum searches or the identification of chemical reaction pathways can require the computation of hundreds or thousands of minimizations or saddle points. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden-Fletcher-Goldfarb-Shanno algorithm. In this talk a recently published technique that allows to obtain significant curvature information of noisy potential energy surfaces is presented. This technique was used to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. With the help of benchmarks both the minimizer and the saddle finding approach were demonstrated to be superior to comparable existing methods.

  7. Computed rotational rainbows from realistic potential energy surfaces

    SciTech Connect

    Gianturco, F.A.; Palma, A.

    1985-08-01

    The quantal IOS approximation in here employed to study interference structures in the rotationally inelastic, state-to-state differential cross sections for polar diatomic targets (LiH, FH, and CO) interacting with He atoms. Quite realistic expressions are used to describe the relevant potential energy surfaces (PES) which were taken from previous works that tested them against accurate experimental findings for total and partial differential cross sections. Specific features like short-range anisotropy and well depth, long-range attractive regions and overall range of action for each potential employed are analyzed and discussed in relation to their influence on rotational rainbows appearance and on the possible observation of cross section extrema in rotational energy distributions.

  8. Designing free energy surfaces that match experimental data with metadynamics.

    PubMed

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

    2015-06-01

    Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. We previously introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. In this work, we introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psi angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. The example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model. PMID:26575545

  9. Critical Surface Tension, Critical Surface Energy and Parachor of MnSO3 Thin Film

    NASA Astrophysics Data System (ADS)

    Kariper, I. A.

    2016-02-01

    This study examines the critical surface energy of manganese sulfite (MnSO3) crystalline thin film, produced via chemical bath deposition (CBD) on substrates. In addition, parachor, which is an important parameter of chemical physics, and its relationship with grain size, film thickness, etc., has been investigated for thin films. For this purpose, MnSO3 thin films were deposited at room temperature using different deposition times. Structural properties of the films, such as film thickness and average grain size, were examined using X-ray diffraction; film thickness and surface properties were measured by and atomic force microscope; and critical surface tension of MnSO3 thin films was measured with Optical Tensiometer and calculated using Zisman method. The results showed that critical surface tension and parachor of the films have varied with average grain size and film thickness. Critical surface tension was calculated as 32.97, 24.55, 21.03 and 12.76mN/m for 14.66, 30.84, 37.07 and 44.56nm grain sizes, respectively. Film thickness and average grain size have been increased with the deposition time and they were found to be negatively correlated with surface tension and parachor. The relationship between film thickness and parachor was found as P=‑0.1856t+183.45; whereas the relationship between average grain size and parachor was found as P=‑0.8911D+150.52. We also showed the relationships between parachor and some thin films parameters.

  10. Front instability and energy of the free surface

    NASA Astrophysics Data System (ADS)

    Beltrame, Philippe

    2014-05-01

    In recent years, there has been a proliferation of research devoted to the formation of preferential flow paths occurring without macroscopic heterogeneity of the porous media. DiCarlo (2013) points out the connection between "overshoot" and the front instability. Extension of the standard Richards equation is required to capture this phenomenon. In most of the improvements, interfacial phenomena as the triple line at the front are considered. For instance, velocity dependent contact angle (Wang et al., 2013) or contact angle hysteresis (Rätz and Schweizer, 2012) allow to simulate successfully the instability. Another approach proposed by Cueto-Felgueroso and Juanes (2009) introduces a macroscopic surface tension related to the existence of the water/air interface. As previously, the simulation of an advancing front displays physical looking fingering displacements. The goal of this contribution is to better understand the role of the different surface energies in the emergence of the front instability. We propose a model involving both the macroscopic surface tension and the soil wettability. This latter allows to define a contact angle and possibly hysteresis using heterogeneous wettability (Beltrame et al., 2011). Therefore, we employ the phase field approach developed by Felgueroso and Juanes, 2009 to which we add a free energy term corresponding to the wettability: a disjoining or conjoining pressure resulting from effective molecular interactions between the substrate and the free surface (DeGennes, 1985). The difference with the classical suction pressure is the hydrophobic behavior for ultra-thin film (small water saturation). Such a water repellency was recently estimated in the soil (Diamantopoulos et al. 2013). Stability analysis of an advancing front in an uniform porous media shows that macroscopic surface tension and wettability may independently produce the instability growth. In contrast, for a front stopping when reaching the layers interface of

  11. The AFGL absolute gravity program

    NASA Technical Reports Server (NTRS)

    Hammond, J. A.; Iliff, R. L.

    1978-01-01

    A brief discussion of the AFGL's (Air Force Geophysics Laboratory) program in absolute gravity is presented. Support of outside work and in-house studies relating to gravity instrumentation are discussed. A description of the current transportable system is included and the latest results are presented. These results show good agreement with measurements at the AFGL site by an Italian system. The accuracy obtained by the transportable apparatus is better than 0.1 microns sq sec 10 microgal and agreement with previous measurements is within the combined uncertainties of the measurements.

  12. Coupling of surface energy with electric potential makes superhydrophobic surfaces corrosion-resistant.

    PubMed

    Ramachandran, Rahul; Nosonovsky, Michael

    2015-10-14

    We study the correlation of wetting properties and corrosion rates on hydrophobized cast iron. Samples of different surface roughnesses (abraded by sandpaper) are studied without coating and with two types of hydrophobic coatings (stearic acid and a liquid repelling spray). The contact angles and contact angle hysteresis are measured using a goniometer while corrosion rates are measured by a potentiodynamic polarization test. The data show a decrease in corrosion current density and an increase in corrosion potential after superhydrophobization. A similar trend is also found in the recent literature data. We conclude that a decrease in the corrosion rate can be attributed to the changing open circuit potential of a coated surface and increased surface area making the non-homogeneous (Cassie-Baxter) state possible. We interpret these results in light of the idea that the inherent surface energy is coupled with the electric potential in accordance with the Lippmann law of electrowetting and Le Châtelier's principle and, therefore, hydrophobization leads to a decrease in the corrosion potential. This approach can be used for novel anti-corrosive coatings. PMID:26344151

  13. A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression

    SciTech Connect

    Mizukami, Wataru Tew, David P.; Habershon, Scott

    2014-10-14

    We present a new approach to semi-global potential energy surface fitting that uses the least absolute shrinkage and selection operator (LASSO) constrained least squares procedure to exploit an extremely flexible form for the potential function, while at the same time controlling the risk of overfitting and avoiding the introduction of unphysical features such as divergences or high-frequency oscillations. Drawing from a massively redundant set of overlapping distributed multi-dimensional Gaussian functions of inter-atomic separations we build a compact full-dimensional surface for malonaldehyde, fit to explicitly correlated coupled cluster CCSD(T)(F12*) energies with a root mean square deviations accuracy of 0.3%–0.5% up to 25 000 cm{sup −1} above equilibrium. Importance-sampled diffusion Monte Carlo calculations predict zero point energies for malonaldehyde and its deuterated isotopologue of 14 715.4(2) and 13 997.9(2) cm{sup −1} and hydrogen transfer tunnelling splittings of 21.0(4) and 3.2(4) cm{sup −1}, respectively, which are in excellent agreement with the experimental values of 21.583 and 2.915(4) cm{sup −1}.

  14. A study of the surface energy balance on slopes in a tallgrass prairie

    NASA Technical Reports Server (NTRS)

    Nie, D.; Demetriades-Shah, T.; Kanemasu, E. T.

    1990-01-01

    Four slopes (north, south, east, and west) were selected on the Konza Prairie Research Natural Area to study the effect of topography on surface energy balance and other micrometeorological variables. Energy fluxes, air temperature, and vapor pressure were measured on the sloped throughout the 1988 growing season. Net radiation was the highest on the south-facing slope and lowest on the north-facing slope, and the difference was more than 150 W/sq m (20 to 30 percent) at solar noon. For daily averages, the difference was 25 W/sq m (15 percent) early in the season and increased to 60 W/sq m (30 to 50 percent) in September. The east-facing and west-facing slopes had the same daily average net radiation, but the time of day when maximum net radiation occurred was one hour earlier for the east-facing slope and one hour later for the west-facing slope relative to solar noon. Soil heat fluxes were similar for all the slopes. The absolute values of sensible heat flux (h) was consistently lower on the north-facing slope compared with other slopes. Typical difference in the values of H between the north-facing and the south-facing slopes was 15 to 30 W/sq m. The south-facing slope had the greatest day to day fluctuation in latent heat flux as a result of interaction of net radiation, soil moisture, and green leaf area. The north-facing slope had higher air temperatures during the day and higher vapor pressures both during the day and at night when the wind was from the south.

  15. Modes of variability of global sea surface temperature, free atmosphere temperature and oceanic surface energy flux

    SciTech Connect

    Hu, Wenjie; Newell, R.E.; Wu, Zhong-Xiang

    1994-11-01

    Monthly mean sea surface temperature (SST), free air temperature from satellite microwave sounding units (MSU) and oceanic surface energy fluxes are subjected to empirical orthogonal function (EOF) analysis for a common decade to investigate the physical relationships involved. The first seasonal modes of surface solar energy flux and SST show similar inter-hemispheric patterns with an annual cycle. Solar flux appears to control this pattern of SST. The first seasonal mode of MSU is similar with, additionally, land-sea differences; MSU is apparently partly controlled by absorption of solar near-infrared radiation and partly by sensible heat from from the land surface. The second and third seasonal eigenvector of SST and solar flux exhibit semi-annual oscillations associated with a pattern of cloudiness in the subtropics accompanying the translation of the Hadley cell rising motion between the hemispheres. The second seasonal mode of MSU is dominated by an El Nino Signal. The first nonseasonal EOFs of SST and solar flux exhibit El Nino characteristics with solar pattern being governed by west-to-east translation of a Walker cell type pattern. The first non-seasonal EOF of MSU shows a tropical strip pattern for the El Nino mode, which is well correlated with the latent heat fluxes in the tropical east Pacific but not in the tropical west Pacific. Two possible explanations are: an increase in subsidence throughout the tropical strip driven by extra evaporation in the tropical east Pacific and consequent additional latent heat liberation; a decrease of meridional heat flux out of the tropics. 56 refs., 12 figs., 5 tabs.

  16. An Ab Initio Based Potential Energy Surface for Water

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

    1996-01-01

    We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.

  17. An Energy Conservation Approach to Adsorbate-Induced Surface Stress and the Extraction of Binding Energy Using Nanomechanics

    SciTech Connect

    Pinnaduwage, Lal A; Boiadjiev, Vassil I; Fernando, G. W.; Hawk, J. E.; Wijewardhana, L.C. R.; Gehl, Anthony C

    2008-01-01

    Microcantilevers are ideally-suited for the study of surface phenomena due to their large surface-to-volume ratios, which amplify surface effects. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. When the excess energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such experiments were conducted for three binding processes in vapor phase experiments: physisorption, hydrogen bonding, and chemisorption. To our knowledge, such an energy conservation approach has not been taken into account in adsorbate-induced surface effect investigations. Furthermore, these experiments illustrate that detailed molecular-level information on binding energies can be extracted from this simple micromechanical sensor.

  18. Energy Crops and their Implications on Soil Carbon Sequestration, Surface Energy and Water Balance

    NASA Astrophysics Data System (ADS)

    Song, Y.; Barman, R.; Jain, A. K.

    2011-12-01

    The quest to meet growing energy demand with low greenhouse gas emissions has increased attention on the potential of existing and advanced biomass energy crops. Potential energy crops include row crops such as corn, and perennial grasses such as switchgrass. However, a massive expansion of bioenergy crops raises many questions such as: how and where to grow energy crops; and what will be the impacts of growing large scale biofuel crops on the terrestrial hydrological cycle, the surface energy budget, soil carbon sequestration and the concurrent effects on the climate system. An integrated modeling system is being developed with in the framework of a land surface model, the Integrated Science Assessment Model (ISAM), and being applied to address these questions.This framework accounts for the biophysical, physiological and biogeochemical systems governing important processes that regulate crop growth including water, energy and nutrient cycles within the soil-plant-atmosphere system. One row crop (Corn) and two energy crops (Switchgrass and Miscanthus) are studied in current framework. Dynamic phenology processes and parameters for simulating each crop have been developed using observed data from a north to south gradient of field trial sites. This study will specifically focus on the agricultural regions in the US and in Europe. The potential productivity of these three crops will be assessed in terms of carbon sequestration, surface energy and water balance and their spatial variability. This study will help to quantify the importance of various environmental aspects towards modeling bioenergy crops and to better understand the spatial and temporal dynamics of bioenergy crop yields.

  19. A surface-scattering model satisfying energy conservation and reciprocity

    NASA Astrophysics Data System (ADS)

    Sasihithlu, Karthik; Dahan, Nir; Hugonin, Jean-Paul; Greffet, Jean-Jacques

    2016-03-01

    Roughness scattering models based on Kirchhoff's approximation or perturbation theory give a good account of the angular distribution of the scattered intensity but do not satisfy energy conservation and reciprocity rigorously. For applications such as solar cells with rough interfaces producing a quasi isotropic intensity in the multiple scattering regime, an accurate model of the angular pattern is not required. Instead, energy conservation and reciprocity must be satisfied with great accuracy. Here we present a surface scattering model based on analysis of scattering from a layer of particles on top of a substrate in the dipole approximation which satisfies both energy conservation and reciprocity and is thus accurate in all frequency ranges. The model takes into account the absorption in the substrate induced by the particles but does not take into account the near-field interactions between the particles. In arriving at this model, we use the effective-medium approach to show how we can proceed from modeling the electromagnetic scattering from a single particle to modeling the scattering from a layer of particles positioned above a substrate, and finally relate this to the bidirectional scattering distribution function of the substrate.

  20. Absolute geostrophic currents in global tropical oceans

    NASA Astrophysics Data System (ADS)

    Yang, Lina; Yuan, Dongliang

    2016-03-01

    A set of absolute geostrophic current (AGC) data for the period January 2004 to December 2012 are calculated using the P-vector method based on monthly gridded Argo profiles in the world tropical oceans. The AGCs agree well with altimeter geostrophic currents, Ocean Surface Current Analysis-Real time currents, and moored current-meter measurements at 10-m depth, based on which the classical Sverdrup circulation theory is evaluated. Calculations have shown that errors of wind stress calculation, AGC transport, and depth ranges of vertical integration cannot explain non-Sverdrup transport, which is mainly in the subtropical western ocean basins and equatorial currents near the Equator in each ocean basin (except the North Indian Ocean, where the circulation is dominated by monsoons). The identified non-Sverdrup transport is thereby robust and attributed to the joint effect of baroclinicity and relief of the bottom (JEBAR) and mesoscale eddy nonlinearity.

  1. Estimation of the advection effects induced by surface heterogeneities in the surface energy budget

    NASA Astrophysics Data System (ADS)

    Cuxart, Joan; Wrenger, Burkhard; Martínez-Villagrasa, Daniel; Reuder, Joachim; Jonassen, Marius O.; Jiménez, Maria A.; Lothon, Marie; Lohou, Fabienne; Hartogensis, Oscar; Dünnermann, Jens; Conangla, Laura; Garai, Anirban

    2016-07-01

    The effect of terrain heterogeneities in one-point measurements is a continuous subject of discussion. Here we focus on the order of magnitude of the advection term in the equation of the evolution of temperature as generated by documented terrain heterogeneities and we estimate its importance as a term in the surface energy budget (SEB), for which the turbulent fluxes are computed using the eddy-correlation method. The heterogeneities are estimated from satellite and model fields for scales near 1 km or broader, while the smaller scales are estimated through direct measurements with remotely piloted aircraft and thermal cameras and also by high-resolution modelling. The variability of the surface temperature fields is not found to decrease clearly with increasing resolution, and consequently the advection term becomes more important as the scales become finer. The advection term provides non-significant values to the SEB at scales larger than a few kilometres. In contrast, surface heterogeneities at the metre scale yield large values of the advection, which are probably only significant in the first centimetres above the ground. The motions that seem to contribute significantly to the advection term in the SEB equation in our case are roughly those around the hectometre scales.

  2. Satellite remote sensing of surface energy balance - Success, failures, and unresolved issues in FIFE

    NASA Technical Reports Server (NTRS)

    Hall, Forrest G.; Huemmrich, Karl F.; Goetz, Scott J.; Sellers, Piers J.; Nickeson, Jaime E.

    1992-01-01

    Utilizing single-view-angle visible and NIR satellite observations, it was possible to make the necessary radiometric corrections to produce reliable estimates of the simple ratio and the normalized difference vegetation index as inputs to surface evaporation models. Agreement was achieved between helicopter and satellite measures of surface reflectance to within +/-1 percent absolute for both the visible and the NIR bands. A theoretical calculation utilizing radiative transfer models indicates that this translates into a +/-10 percent error in the estimation in Fpar.

  3. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Heaps, Charles W.; Mazziotti, David A.

    2016-04-01

    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O ( N ) potential energy calculations, in contrast to O ( N 2 ) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O ( N ) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant.

  4. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces.

    PubMed

    Heaps, Charles W; Mazziotti, David A

    2016-04-28

    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant. PMID:27131532

  5. Exploring the free energy surface using ab initio molecular dynamics

    DOE PAGESBeta

    Samanta, Amit; Morales, Miguel A.; Schwegler, Eric

    2016-04-22

    Efficient exploration of the configuration space and identification of metastable structures are challenging from both computational as well as algorithmic perspectives. Here, we extend the recently proposed orderparameter aided temperature accelerated sampling schemes to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways within the framework of density functional theory based molecular dynamics. The sampling method is applied to explore the relevant parts of the configuration space in prototypical materials SiO2 and Ti to identify the different metastable structures corresponding to different phases in these materials. In addition, we use the string method inmore » collective variables to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hcp to fcc phase transition in Ti.« less

  6. Improved DFT Potential Energy Surfaces via Improved Densities.

    PubMed

    Kim, Min-Cheol; Park, Hansol; Son, Suyeon; Sim, Eunji; Burke, Kieron

    2015-10-01

    Density-corrected DFT is a method that cures several failures of self-consistent semilocal DFT calculations by using a more accurate density instead. A novel procedure employs the Hartree-Fock density to bonds that are more severely stretched than ever before. This substantially increases the range of accurate potential energy surfaces obtainable from semilocal DFT for many heteronuclear molecules. We show that this works for both neutral and charged molecules. We explain why and explore more difficult cases, for example, CH(+), where density-corrected DFT results are even better than sophisticated methods like CCSD. We give a simple criterion for when DC-DFT should be more accurate than self-consistent DFT that can be applied for most cases. PMID:26722874

  7. The puckering free-energy surface of proline

    NASA Astrophysics Data System (ADS)

    Wu, Di

    2013-03-01

    Proline has two preferred puckering states, which are often characterized by the pseudorotation phase angle and amplitude. Although proline's five endocyclic torsion angles can be utilized to calculate the phase angle and amplitude, it is not clear if there is any direct correlation between each torsion angle and the proline-puckering pathway. Here we have designed five proline puckering pathways utilizing each torsion angle χj (j = 1˜5) as the reaction coordinate. By examining the free-energy surfaces of the five puckering pathways, we find they can be categorized into two groups. The χ2 pathway (χ2 is about the Cβ—Cγ bond) is especially meaningful in describing proline puckering: it changes linearly with the puckering amplitude and symmetrically with the phase angle. Our results show that this conclusion applies to both trans and cis proline conformations. We have also analyzed the correlations of proline puckering and its backbone torsion angles ϕ and ψ. We show proline has preferred puckering states at the specific regions of ϕ, ψ angles. Interestingly, the shapes of ψ-χ2 free-energy surfaces are similar among the trans proline in water, cis proline in water and cis proline in the gas phase, but they differ substantially from that of the trans proline in the gas phase. Our calculations are conducted using molecular simulations; we also verify our results using the proline conformations selected from the Protein Data Bank. In addition, we have compared our results with those calculated by the quantum mechanical methods.

  8. Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

  9. Absolute Measurement of Electron Cloud Density

    SciTech Connect

    Covo, M K; Molvik, A W; Cohen, R H; Friedman, A; Seidl, P A; Logan, G; Bieniosek, F; Baca, D; Vay, J; Orlando, E; Vujic, J L

    2007-06-21

    Beam interaction with background gas and walls produces ubiquitous clouds of stray electrons that frequently limit the performance of particle accelerator and storage rings. Counterintuitively we obtained the electron cloud accumulation by measuring the expelled ions that are originated from the beam-background gas interaction, rather than by measuring electrons that reach the walls. The kinetic ion energy measured with a retarding field analyzer (RFA) maps the depressed beam space-charge potential and provides the dynamic electron cloud density. Clearing electrode current measurements give the static electron cloud background that complements and corroborates with the RFA measurements, providing an absolute measurement of electron cloud density during a 5 {micro}s duration beam pulse in a drift region of the magnetic transport section of the High-Current Experiment (HCX) at LBNL.

  10. Surface energy of talc and chlorite: Comparison between electronegativity calculation and immersion results.

    PubMed

    Douillard, Jean-Marc; Salles, Fabrice; Henry, Marc; Malandrini, Harold; Clauss, Frédéric

    2007-01-15

    The surface energies of talc and chlorite is computed using a simple model, which uses the calculation of the electrostatic energy of the crystal. It is necessary to calculate the atomic charges. We have chosen to follow Henry's model of determination of partial charges using scales of electronegativity and hardness. The results are in correct agreement with a determination of the surface energy obtained from an analysis of the heat of immersion data. Both results indicate that the surface energy of talc is lower than the surface energy of chlorite, in agreement with observed behavior of wettability. The influence of Al and Fe on this phenomenon is discussed. Surface energy of this type of solids seems to depend more strongly on the geometry of the crystal than on the type of atoms pointing out of the surface; i.e., the surface energy depends more on the physics of the system than on its chemistry. PMID:17081554

  11. Crystallization of glass-forming liquids: Specific surface energy

    NASA Astrophysics Data System (ADS)

    Schmelzer, Jürn W. P.; Abyzov, Alexander S.

    2016-08-01

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

  12. Energy regimes for aeolian sand grain surface textures

    NASA Astrophysics Data System (ADS)

    Marshall, J. R.; Bull, P. A.; Morgan, R. M.

    2012-05-01

    An experimental study of aeolian sand grain surface texture development was undertaken with an air-driven grain-recirculating desktop apparatus. Scanning electron microscope analysis of resulting textures indicated that different texture types can be associated with distinct zones in a grain-shape/grain speed matrix. In particular, for subrounded and rounded grains, low and high energy transport can be unequivocally distinguished by the occurrence of upturned plates and Hertzian frustra respectively. Textural development does not have a simple relationship to grain velocity, but appears to relate to the energy expended per unit area within the contact zone generated by elastic deformation during impact. Hertzian theory was adapted to irregular sand grain shapes and close agreement was found between experimental results and theoretical predictions for textural development. Results of this study improve our ability to reconstruct palaeoaeolian environments and therefore our ability to determine grain provenance; in particular, the latter is shown to have direct relevance to forensic inquiries and terrorism investigations.

  13. Microscopically derived potential energy surfaces from mostly structural considerations

    NASA Astrophysics Data System (ADS)

    Ermamatov, M. J.; Hess, Peter O.

    2016-08-01

    A simple procedure to estimate the quadrupole Potential-Energy-Surface (PES) is presented, using mainly structural information, namely the content of the shell model space and the Pauli exclusion principle. Further microscopic properties are implicitly contained through the use of results from the Möller and Nix tables or experimental information. A mapping to the geometric potential is performed yielding the PES. The General Collective Model is used in order to obtain an estimate on the spectrum and quadrupole transitions, adjusting only the mass parameter. First, we test the conjecture on known nuclei, deriving the PES and compare them to known data. We will see that the PES approximates very well the structure expected. Having acquired a certain confidence, we predict the PES of several chain of isotopes of heavy and super-heavy nuclei and at the end we investigate the structure of nuclei in the supposed island of stability. One of the main points to show is that simple assumptions can provide already important information on the structure of nuclei outside known regions and that spectra and electromagnetic transitions can be estimated without using involved calculations and assumptions. The procedure does not allow to calculate binding energies. The method presented can be viewed as a starting point for further improvements.

  14. An Accurate Potential Energy Surface for H2O

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF

  15. Converting chemical energy into electricity through a functionally cooperating device with diving-surfacing cycles.

    PubMed

    Song, Mengmeng; Cheng, Mengjiao; Ju, Guannan; Zhang, Yajun; Shi, Feng

    2014-11-01

    A smart device that can dive or surface in aqueous medium has been developed by combining a pH-responsive surface with acid-responsive magnesium. The diving-surfacing cycles can be used to convert chemical energy into electricity. During the diving-surfacing motion, the smart device cuts magnetic flux lines and produces a current, demonstrating that motional energy can be realized by consuming chemical energy of magnesium, thus producing electricity. PMID:25146589

  16. Numerical values of the surface free energies of solid chemical elements

    NASA Astrophysics Data System (ADS)

    Mezey, L. Z.; Giber, J.

    1984-10-01

    The applicability of a 'standard table' of values of surface free energies (or enthalpies) obtained by the CCSS (complex calculation of surface segregation) method is demonstrated by comparing calculated surface-free-energy values with several recently published experimental results. The investigation (encompassing temperatures from 1023 to 2075 K) shows that a simplified variation of the second step of CCSS is applicable in the calculation of the surface free energies of polycrystalline solid elements for any temperature of interest.

  17. Nanoscale control of energy and matter in plasma-surface interactions: towards energy-efficient nanotech

    NASA Astrophysics Data System (ADS)

    Ostrikov, Kostya

    2010-11-01

    This presentation focuses on the plasma issues related to the solution of the grand challenge of directing energy and matter at nanoscales. This ability is critical for the renewable energy and energy-efficient technologies for sustainable future development. It will be discussed how to use environmentally and human health benign non-equilibrium plasma-solid systems and control the elementary processes of plasma-surface interactions to direct the fluxes of energy and matter at multiple temporal and spatial scales. In turn, this makes it possible to achieve the deterministic synthesis of self- organised arrays of metastable nanostructures in the size range beyond the reach of the present-day nanofabrication. Such structures have tantalising prospects to enhance performance of nanomaterials in virtually any area of human activity yet remain almost inaccessible because the Nature's energy minimisation rules allow only a small number of stable equilibrium states. By using precisely controlled and kinetically fast nanoscale transfer of energy and matter under non-equilibrium conditions and harnessing numerous plasma- specific controls of species creation, delivery to the surface, nucleation and large-scale self-organisation of nuclei and nanostructures, the arrays of metastable nanostructures can be created, arranged, stabilised, and further processed to meet the specific requirements of the envisaged applications. These approaches will eventually lead to faster, unprecedentedly- clean, human-health-friendly, and energy-efficient nanoscale synthesis and processing technologies for the next-generation renewable energy and light sources, biomedical devices, information and communication systems, as well as advanced functional materials for applications ranging from basic food, water, health and clean environment needs to national security and space missions.

  18. Critical evaluation of the potential energy surface of the CH3 + HO2reaction system

    NASA Astrophysics Data System (ADS)

    Faragó, E. P.; Szőri, M.; Owen, M. C.; Fittschen, C.; Viskolcz, B.

    2015-02-01

    The CH3 + HO2 reaction system was studied theoretically by a newly developed, HEAT345-(Q) method based CHEAT1 protocol and includes the combined singlet and triplet potential energy surfaces. The main simplification is based on the CCSDT(Q)/cc-pVDZ calculation which is computationally inexpensive. Despite the economic and black-box treatment of higher excitations, the results are within 0.6 kcal/mol of the highly accurate literature values. Furthermore, the CHEAT1 surpassed the popular standard composite methods such as CBS-4M, CBS-QB3, CBS-APNO, G2, G3, G3MP2B3, G4, W1U, and W1BD mainly due to their poor performance in characterizing transition states (TS). For TS structures, various standard DFT and MP2 method have also been tested against the resulting CCSD/cc-pVTZ geometry of our protocol. A fairly good agreement was only found in the cases of the B2PLYP and BHandHLYP functionals, which were able to reproduce the structures of all TS studied within a maximum absolute deviation of 7%. The complex reaction mechanism was extended by three new low lying reaction channels. These are indirect water elimination from CH3OOH resulted formaldehyde, H2 elimination yielded methylene peroxide, and methanol and reactive triplet oxygen were formed via H-shift in the third channel. CHEAT1 protocol based on HEAT345-(Q) method is a robust, general, and cheap alternative for high accurate kinetic calculations.

  19. Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

    NASA Astrophysics Data System (ADS)

    Fishman, Matthew; Zhuang, Houlong L.; Mathew, Kiran; Dirschka, William; Hennig, Richard G.

    2013-06-01

    Surface energies are important for predicting the shapes of nanocrystals and describing the faceting and roughening of surfaces. Copper surfaces are of particular interest in recent years since they are the preferred surfaces for growing graphene using chemical vapor deposition. In this study we calculate the surface energies of copper for the three low-index facets (111), (100), and (110) and one high-index facet, (210), using density-functional theory with both the local-density approximation and various parametrizations of the generalized-gradient approximation to the exchange-correlation functional. To assess the accuracy of the different functionals, we obtain the average surface energies of an isotropic crystal using a broken-bond model. We use this method, which can be generalized to other crystal structures, to compare calculated surface energies to experimental surface energies for fcc crystals. We find that the recent exchange-correlation functionals AM05 and PBEsol are the most accurate functionals for calculating the surface energies of copper. To determine how solvents affect the surface energies of copper, we perform calculations using a continuum solvation model. We find that aqueous solvation changes the overall magnitude of the surface energies only slightly but leads to more isotropic surface energies.

  20. Improved cavity-type absolute total-radiation radiometer

    NASA Technical Reports Server (NTRS)

    Kendall, J. M., Sr.; Plamondon, J. A., Jr.

    1967-01-01

    Conical cavity-type absolute radiometer measures the intensity of radiant energy to an accuracy of one to two percent in a vacuum of ten to the minus fifth torr or lower. There is a uniform response over the ultraviolet, visible, and infrared range, and it requires no calibration or comparison with a radiation standard.

  1. Rotational Energy Transfer of N2 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

    A new N2-N2 rigid-rotor surface has been determined using extensive Ab Initio quantum chemistry calculations together with recent experimental data for the second virial coefficient. Rotational energy transfer is studied using the new potential energy surface (PES) employing the close coupling method below 200 cm(exp -1) and coupled state approximation above that. Comparing with a previous calculation based on the PES of van der Avoird et al.,3 it is found that the new PES generally gives larger cross sections for large (delta)J transitions, but for small (delta)J transitions the cross sections are either comparable or smaller. Correlation between the differences in the cross sections and the two PES will be attempted. The computed cross sections will also be compared with available experimental data.

  2. Quantifying Surface Energy Flux Estimation Uncertainty Using Land Surface Temperature Observations

    NASA Astrophysics Data System (ADS)

    French, A. N.; Hunsaker, D.; Thorp, K.; Bronson, K. F.

    2015-12-01

    Remote sensing with thermal infrared is widely recognized as good way to estimate surface heat fluxes, map crop water use, and detect water-stressed vegetation. When combined with net radiation and soil heat flux data, observations of sensible heat fluxes derived from surface temperatures (LST) are indicative of instantaneous evapotranspiration (ET). There are, however, substantial reasons LST data may not provide the best way to estimate of ET. For example, it is well known that observations and models of LST, air temperature, or estimates of transport resistances may be so inaccurate that physically based model nevertheless yield non-meaningful results. Furthermore, using visible and near infrared remote sensing observations collected at the same time as LST often yield physically plausible results because they are constrained by less dynamic surface conditions such as green fractional cover. Although sensitivity studies exist that help identify likely sources of error and uncertainty, ET studies typically do not provide a way to assess the relative importance of modeling ET with and without LST inputs. To better quantify model benefits and degradations due to LST observational inaccuracies, a Bayesian uncertainty study was undertaken using data collected in remote sensing experiments at Maricopa, Arizona. Visible, near infrared and thermal infrared data were obtained from an airborne platform. The prior probability distribution of ET estimates were modeled using fractional cover, local weather data and a Penman-Monteith mode, while the likelihood of LST data was modeled from a two-source energy balance model. Thus the posterior probabilities of ET represented the value added by using LST data. Results from an ET study over cotton grown in 2014 and 2015 showed significantly reduced ET confidence intervals when LST data were incorporated.

  3. Theoretical study of the potential energy surface for the interaction of cisplatin and their aquated species with water.

    PubMed

    Lopes, Juliana Fedoce; Rocha, Willian R; Dos Santos, Hélio F; De Almeida, Wagner B

    2008-04-28

    In this work, a systematic study of the interaction of neutral cisplatin ([Pt(NH(3))(2)Cl(2)]) and their charged aquated species ([Pt(NH(3))(2)Cl(H(2)O)](+) and [Pt(NH(3))(2)(H(2)O)(2)](2+)) with water was carried out. The potential energy surface (PES) was analyzed by considering 35 spatial orientations for the interacting species. The calculations were performed at various levels of theory including Moller-Plesset fourth order perturbation theory and density functional theory (DFT-B3LYP) using extended basis sets. Lennard-Jones (12-6) plus Coulomb classical potential was also used to assess the repulsion-dispersion and electrostatic contributions. The effect of atomic charges on the interaction energies is discussed using Mulliken, charges from electrostatic potential grid method and natural bond orbital schemes. The outcomes show that the electrostatic term plays a primary role on the calculation of interaction energies, with the absolute values of atomic charges from different approaches significantly affecting the overall interaction. Unusual results were revealed by basis set superposition error calculations for the structures located on the platinum-water PES. PMID:18447507

  4. Gyrokinetic Statistical Absolute Equilibrium and Turbulence

    SciTech Connect

    Jian-Zhou Zhu and Gregory W. Hammett

    2011-01-10

    A paradigm based on the absolute equilibrium of Galerkin-truncated inviscid systems to aid in understanding turbulence [T.-D. Lee, "On some statistical properties of hydrodynamical and magnetohydrodynamical fields," Q. Appl. Math. 10, 69 (1952)] is taken to study gyrokinetic plasma turbulence: A finite set of Fourier modes of the collisionless gyrokinetic equations are kept and the statistical equilibria are calculated; possible implications for plasma turbulence in various situations are discussed. For the case of two spatial and one velocity dimension, in the calculation with discretization also of velocity v with N grid points (where N + 1 quantities are conserved, corresponding to an energy invariant and N entropy-related invariants), the negative temperature states, corresponding to the condensation of the generalized energy into the lowest modes, are found. This indicates a generic feature of inverse energy cascade. Comparisons are made with some classical results, such as those of Charney-Hasegawa-Mima in the cold-ion limit. There is a universal shape for statistical equilibrium of gyrokinetics in three spatial and two velocity dimensions with just one conserved quantity. Possible physical relevance to turbulence, such as ITG zonal flows, and to a critical balance hypothesis are also discussed.

  5. Absolute decay width measurements in 16O

    NASA Astrophysics Data System (ADS)

    Wheldon, C.; Ashwood, N. I.; Barr, M.; Curtis, N.; Freer, M.; Kokalova, Tz; Malcolm, J. D.; Spencer, S. J.; Ziman, V. A.; Faestermann, Th; Krücken, R.; Wirth, H.-F.; Hertenberger, R.; Lutter, R.; Bergmaier, A.

    2012-09-01

    The reaction 126C(63Li, d)168O* at a 6Li bombarding energy of 42 MeV has been used to populate excited states in 16O. The deuteron ejectiles were measured using the high-resolution Munich Q3D spectrograph. A large-acceptance silicon-strip detector array was used to register the recoil and break-up products. This complete kinematic set-up has enabled absolute α-decay widths to be measured with high-resolution in the 13.9 to 15.9 MeV excitation energy regime in 16O; many for the first time. This energy region spans the 14.4 MeV four-α breakup threshold. Monte-Carlo simulations of the detector geometry and break-up processes yield detection efficiencies for the two dominant decay modes of 40% and 37% for the α+12C(g.s.) and a+12C(2+1) break-up channels respectively.

  6. Improving HST Pointing & Absolute Astrometry

    NASA Astrophysics Data System (ADS)

    Lallo, Matthew; Nelan, E.; Kimmer, E.; Cox, C.; Casertano, S.

    2007-05-01

    Accurate absolute astrometry is becoming increasingly important in an era of multi-mission archives and virtual observatories. Hubble Space Telescope's (HST's) Guidestar Catalog II (GSC2) has reduced coordinate error to around 0.25 arcsecond, a factor 2 or more compared with GSC1. With this reduced catalog error, special attention must be given to calibrate and maintain the Fine Guidance Sensors (FGSs) and Science Instruments (SIs) alignments in HST to a level well below this in order to ensure that the accuracy of science product's astrometry keywords and target positioning are limited only by the catalog errors. After HST Servicing Mission 4, such calibrations' improvement in "blind" pointing accuracy will allow for more efficient COS acquisitions. Multiple SIs and FGSs each have their own footprints in the spatially shared HST focal plane. It is the small changes over time in primarily the whole-body positions & orientations of these instruments & guiders relative to one another that is addressed by this work. We describe the HST Cycle 15 program CAL/OTA 11021 which, along with future variants of it, determines and maintains positions and orientations of the SIs and FGSs to better than 50 milli- arcseconds and 0.04 to 0.004 degrees of roll, putting errors associated with the alignment sufficiently below GSC2 errors. We present recent alignment results and assess their errors, illustrate trends, and describe where and how the observer sees benefit from these calibrations when using HST.

  7. Absolute oral bioavailability of ciprofloxacin.

    PubMed

    Drusano, G L; Standiford, H C; Plaisance, K; Forrest, A; Leslie, J; Caldwell, J

    1986-09-01

    We evaluated the absolute bioavailability of ciprofloxacin, a new quinoline carboxylic acid, in 12 healthy male volunteers. Doses of 200 mg were given to each of the volunteers in a randomized, crossover manner 1 week apart orally and as a 10-min intravenous infusion. Half-lives (mean +/- standard deviation) for the intravenous and oral administration arms were 4.2 +/- 0.77 and 4.11 +/- 0.74 h, respectively. The serum clearance rate averaged 28.5 +/- 4.7 liters/h per 1.73 m2 for the intravenous administration arm. The renal clearance rate accounted for approximately 60% of the corresponding serum clearance rate and was 16.9 +/- 3.0 liters/h per 1.73 m2 for the intravenous arm and 17.0 +/- 2.86 liters/h per 1.73 m2 for the oral administration arm. Absorption was rapid, with peak concentrations in serum occurring at 0.71 +/- 0.15 h. Bioavailability, defined as the ratio of the area under the curve from 0 h to infinity for the oral to the intravenous dose, was 69 +/- 7%. We conclude that ciprofloxacin is rapidly absorbed and reliably bioavailable in these healthy volunteers. Further studies with ciprofloxacin should be undertaken in target patient populations under actual clinical circumstances. PMID:3777908

  8. Mini-implants and miniplates generate sub-absolute and absolute anchorage

    PubMed Central

    Consolaro, Alberto

    2014-01-01

    The functional demand imposed on bone promotes changes in the spatial properties of osteocytes as well as in their extensions uniformly distributed throughout the mineralized surface. Once spatial deformation is established, osteocytes create the need for structural adaptations that result in bone formation and resorption that happen to meet the functional demands. The endosteum and the periosteum are the effectors responsible for stimulating adaptive osteocytes in the inner and outer surfaces.Changes in shape, volume and position of the jaws as a result of skeletal correction of the maxilla and mandible require anchorage to allow bone remodeling to redefine morphology, esthetics and function as a result of spatial deformation conducted by orthodontic appliances. Examining the degree of changes in shape, volume and structural relationship of areas where mini-implants and miniplates are placed allows us to classify mini-implants as devices of subabsolute anchorage and miniplates as devices of absolute anchorage. PMID:25162561

  9. Absolute Instability in Coupled-Cavity TWTs

    NASA Astrophysics Data System (ADS)

    Hung, D. M. H.; Rittersdorf, I. M.; Zhang, Peng; Lau, Y. Y.; Simon, D. H.; Gilgenbach, R. M.; Chernin, D.; Antonsen, T. M., Jr.

    2014-10-01

    This paper will present results of our analysis of absolute instability in a coupled-cavity traveling wave tube (TWT). The structure mode at the lower and upper band edges are respectively approximated by a hyperbola in the (omega, k) plane. When the Briggs-Bers criterion is applied, a threshold current for onset of absolute instability is observed at the upper band edge, but not the lower band edge. The nonexistence of absolute instability at the lower band edge is mathematically similar to the nonexistence of absolute instability that we recently demonstrated for a dielectric TWT. The existence of absolute instability at the upper band edge is mathematically similar to the existence of absolute instability in a gyroton traveling wave amplifier. These interesting observations will be discussed, and the practical implications will be explored. This work was supported by AFOSR, ONR, and L-3 Communications Electron Devices.

  10. Dielectric surface discharges: Effects of combined low-energy and high-energy incident electrons

    NASA Technical Reports Server (NTRS)

    Balmain, K. G.; Hirt, W.

    1981-01-01

    Dielectric surface discharges affected by the addition of high energy electrons at 5 pA/sq cm to a primary 20 keV, 10 nA/sq cm electron beam with the high energy broad spectrum particles coming from the beta decay of Strontium 90 are studied. Kapton exhibits significantly increased discharge strength, increased waiting time between discharges, and a decreased number of discharges per specimen before discharge cessation. Mylar exhibits similar but less pronounced effects, while Teflon is relatively unaffected. With Kapton and Mylar, the high energy electrons act in some way to delay the instant of discharge ignition so that more charge can be accumulated and hence released during discharge.

  11. Dielectric surface discharges - Effects of combined low-energy and high-energy incident electrons

    NASA Technical Reports Server (NTRS)

    Balmain, K. G.; Hirt, W.

    1983-01-01

    Dielectric surface discharges affected by the addition of high energy electrons at 5 pA/sq cm to a primary 20 keV, 10 nA/sq cm electron beam with the high energy broad spectrum particles coming from the beta decay of Strontium 90 are studied. Kapton exhibits significantly increased discharge strength, increased waiting time between discharges, and a decreased number of discharges per specimen before discharge cessation. Mylar exhibits similar but less pronounced effects, while Teflon is relatively unaffected. With Kapton and Mylar, the high energy electrons act in some way to delay the instant of discharge ignition so that more charge can be accumulated and hence released during discharge. Previously announced in STAR as N82-14222

  12. Shallow groundwater effect on land surface temperature and surface energy balance under bare soil conditions: modeling and description

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Appreciating when and how groundwater affects surface temperature and energy fluxes is important for utilizing remote sensing in groundwater studies and for integrating aquifers within land surface models. To explore the shallow groundwater effect, we numerically exposed two soil profiles – one havi...

  13. Minimization of Surface Energies and Ripening Outcompete Template Effects in the Surface Growth of Metal-Organic Frameworks.

    PubMed

    Yu, Xiu-Jun; Zhuang, Jin-Liang; Scherr, Julian; Abu-Husein, Tarek; Terfort, Andreas

    2016-07-11

    As well-oriented, surface-bound metal-organic frameworks become the centerpiece of many new applications, a profound understanding of their growth mode becomes necessary. This work shows that the currently favored model of surface templating is in fact a special case valid only for systems with a more or less cubic crystal shape, while in less symmetric systems crystal ripening and minimization of surface energies dominate the growth process. PMID:27258394

  14. Topographies and dynamics on multidimensional potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Ball, Keith Douglas

    The stochastic master equation is a valuable tool for elucidating potential energy surface (PES) details that govern structural relaxation in clusters, bulk systems, and protein folding. This work develops a comprehensive framework for studying non-equilibrium relaxation dynamics using the master equation. Since our master equations depend upon accurate partition function models for use in Rice-Ramsperger-Kassel-Marcus (RRK(M) transition state theory, this work introduces several such models employing various harmonic and anharmonic approximations and compares their predicted equilibrium population distributions with those determined from molecular dynamics. This comparison is performed for the fully-delineated surfaces (KCl)5 and Ar9 to evaluate model performance for potential surfaces with long- and short-range interactions, respectively. For each system, several models perform better than a simple harmonic approximation. While no model gives acceptable results for all minima, and optimal modeling strategies differ for (KCl)5 and Ar9, a particular one-parameter model gives the best agreement with simulation for both systems. We then construct master equations from these models and compare their isothermal relaxation predictions for (KCl)5 and Ar9 with molecular dynamics simulations. This is the first comprehensive test of the kinetic performance of partition function models of its kind. Our results show that accurate modeling of transition-state partition functions is more important for (KCl)5 than for Ar9 in reproducing simulation results, due to a marked stiffening anharmonicity in the transition-state normal modes of (KCl)5. For both systems, several models yield qualitative agreement with simulation over a large temperature range. To examine the robustness of the master equation when applied to larger systems, for which full topographical descriptions would be either impossible or infeasible, we compute relaxation predictions for Ar11 using a master equation

  15. Mimicking enzymatic active sites on surfaces for energy conversion chemistry.

    PubMed

    Gutzler, Rico; Stepanow, Sebastian; Grumelli, Doris; Lingenfelder, Magalí; Kern, Klaus

    2015-07-21

    centers are adequately separated by the linking molecules and constitute promising candiates for heterogeneous catalysts. Recent advances in synthesis, characterization, and catalytic performance of metal-organic networks are highlighted in this Account. Experimental results like structure determination of the networks, charge and spin distribution in the metal centers, and catalytic mechanisms for electrochemical reactions are presented. In particular, we describe the activity of two networks for the oxygen reduction reaction in a combined scanning tunneling microscopy and electrochemical study. The similarities and differences of the networks compared to metallo-enzymes will be discussed, such as the metal surface that operates as a geometric template and concomitantly functions as an electron reservoir, and how this leads to a new class of bioinspired catalysts. The possibility to create functional two-dimensional coordination complexes at surfaces taking inspiration from nature opens up a new route for the design of potent nanocatalyst materials for energy conversion. PMID:26121410

  16. Absolute luminosity measurements with the LHCb detector at the LHC

    NASA Astrophysics Data System (ADS)

    LHCb Collaboration

    2012-01-01

    Absolute luminosity measurements are of general interest for colliding-beam experiments at storage rings. These measurements are necessary to determine the absolute cross-sections of reaction processes and are valuable to quantify the performance of the accelerator. Using data taken in 2010, LHCb has applied two methods to determine the absolute scale of its luminosity measurements for proton-proton collisions at the LHC with a centre-of-mass energy of 7 TeV. In addition to the classic ``van der Meer scan'' method a novel technique has been developed which makes use of direct imaging of the individual beams using beam-gas and beam-beam interactions. This beam imaging method is made possible by the high resolution of the LHCb vertex detector and the close proximity of the detector to the beams, and allows beam parameters such as positions, angles and widths to be determined. The results of the two methods have comparable precision and are in good agreement. Combining the two methods, an overal precision of 3.5% in the absolute luminosity determination is reached. The techniques used to transport the absolute luminosity calibration to the full 2010 data-taking period are presented.

  17. Absolute negative mobility of interacting Brownian particles

    NASA Astrophysics Data System (ADS)

    Ou, Ya-li; Hu, Cai-tian; Wu, Jian-chun; Ai, Bao-quan

    2015-12-01

    Transport of interacting Brownian particles in a periodic potential is investigated in the presence of an ac force and a dc force. From Brownian dynamic simulations, we find that both the interaction between particles and the thermal fluctuations play key roles in the absolute negative mobility (the particle noisily moves backwards against a small constant bias). When no the interaction acts, there is only one region where the absolute negative mobility occurs. In the presence of the interaction, the absolute negative mobility may appear in multiple regions. The weak interaction can be helpful for the absolute negative mobility, while the strong interaction has a destructive impact on it.

  18. Low energy electron elastic reflection from solid surfaces

    NASA Astrophysics Data System (ADS)

    Starý, Vladimír.; Zemek, Josef

    2004-09-01

    Using our Monte-Carlo (MC) code, we calculated the ratio of the coefficients of elastic reflection of electrons from Si, SiO 2 and Au to those of Cu and Al in the electron energy range 0.2-1.0 and 1.5 keV (Au-Cu), respectively. The electron scattering was simulated by a single scattering model. For the MC calculations, we compared the elastic differential cross-sections calculated using a static field approximation with relativistic partial wave analysis on either the Thomas-Fermi-Dirac potential of free atoms (TFD model) or the Hartree-Fock-Wigner-Seitz (muffin-tin) potential of atoms in the solid state (HFWS model). The MC data were compared with the experimental values. For both models, reasonably good agreement for Si-Cu and SiO 2-Cu systems was found. In the Au-Cu system, better agreement was achieved using the TFD model. The addition of C in a surface interaction layer of 2-5 nm improves the agreement between simulated and experimental values for the Si-Al and Si-SiO 2 systems.

  19. Potential energy surface of fluoroxene: experiment and theory.

    PubMed

    Uriarte, Iciar; Écija, Patricia; Spada, Lorenzo; Zabalza, Eneko; Lesarri, Alberto; Basterretxea, Francisco J; Fernández, José A; Caminati, Walther; Cocinero, Emilio J

    2016-02-01

    The potential energy surface (PES) of the general anesthetic fluoroxene (2,2,2-trifluoroethyl vinyl ether) was probed in a supersonic jet expansion using broadband chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy and theoretical calculations. The PES is dominated by a single conformation, as other stable minima are shown to kinetically relax in the expansion to the global minimum. Consistently, the rotational spectrum reveals a single conformation. Fluoroxene adopts a CS heavy-atom planar skeleton structure in the gas phase, with a cis-trans conformation (cis for the CH2=CH-O-CH2- and trans for the =CH-O-CH2-CF3 part). The sensitivity of a recently-built CP-FTMW spectrometer at the UPV/EHU is demonstrated by the detection of five isotopologues of fluoroxene in natural abundance, corresponding to the (13)C and (18)O monosubstituted species. The rS and r0 structures were determined and are in good agreement with theoretical predictions using the MP2, B3LYP and M06-2X methods. PMID:26771032

  20. Exploring the free energy surface using ab initio molecular dynamics.

    PubMed

    Samanta, Amit; Morales, Miguel A; Schwegler, Eric

    2016-04-28

    Efficient exploration of configuration space and identification of metastable structures in condensed phase systems are challenging from both computational and algorithmic perspectives. In this regard, schemes that utilize a set of pre-defined order parameters to sample the relevant parts of the configuration space [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006); J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B 112, 15742 (2008)] have proved useful. Here, we demonstrate how these order-parameter aided temperature accelerated sampling schemes can be used within the Born-Oppenheimer and the Car-Parrinello frameworks of ab initio molecular dynamics to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways. We have used these methods to identify the metastable structures and reaction pathways in SiO2 and Ti. In addition, we have used the string method [W. E, W. Ren, and E. Vanden-Eijnden, Phys. Rev. B 66, 052301 (2002); L. Maragliano et al., J. Chem. Phys. 125, 024106 (2006)] within the density functional theory to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hexagonal closed packed to face centered cubic phase transition in Ti. PMID:27131525

  1. Exploring the free energy surface using ab initio molecular dynamics

    NASA Astrophysics Data System (ADS)

    Samanta, Amit; Morales, Miguel A.; Schwegler, Eric

    2016-04-01

    Efficient exploration of configuration space and identification of metastable structures in condensed phase systems are challenging from both computational and algorithmic perspectives. In this regard, schemes that utilize a set of pre-defined order parameters to sample the relevant parts of the configuration space [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006); J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B 112, 15742 (2008)] have proved useful. Here, we demonstrate how these order-parameter aided temperature accelerated sampling schemes can be used within the Born-Oppenheimer and the Car-Parrinello frameworks of ab initio molecular dynamics to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways. We have used these methods to identify the metastable structures and reaction pathways in SiO2 and Ti. In addition, we have used the string method [W. E, W. Ren, and E. Vanden-Eijnden, Phys. Rev. B 66, 052301 (2002); L. Maragliano et al., J. Chem. Phys. 125, 024106 (2006)] within the density functional theory to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hexagonal closed packed to face centered cubic phase transition in Ti.

  2. Experimental study of breaking and energy dissipation in surface waves

    NASA Astrophysics Data System (ADS)

    Ruiz Chavarria, Gerardo; Le Gal, Patrice; Le Bars, Michael

    2014-11-01

    We present an experimental study of the evolution of monochromatic waves produced by a parabolic wave maker. Because of the parabolic shape of the wave front, the waves exhibit spatial focusing and their amplitude dramatically increases over distances of a few wavelengths. Unlike linear waves, the amplitude of the free surface deformation cannot exceed a certain threshold and when this happens the waves break. In order to give a criterion for the appearance of breaking, we calculate the steepness defined as ɛ = H/ λ (where H is the wave height and λ their wavelength) for waves of frequencies in the range 4-10 Hz. We found that wave breaking develops when ɛ attains approximately a value of 0.10. We also evaluate the lost of energy carried by the waves during their breaking by a detailed and accurate measurement of their amplitude using an optical Fourier transform profilometry. G. Ruiz Chavarria acknowledges DGAPA-UNAM by support under Project IN 116312 (Vorticidad y ondas no lineales en fluidos).

  3. A New Approach for Surface Energy Calculations Applicable to High-throughput Design of New Interfaces

    NASA Astrophysics Data System (ADS)

    Ratsch, Christian; Kaminski, Jakub

    In this talk we will present a new approach for the calculation of surface energies of periodic crystal. For non-polar materials slabs (which are terminated by two identical surfaces) the task of calculating the surface energy is trivial. But it is more problematic for polar systems where both terminating surfaces are different, as there is no single established method allowing for equal treatment of a wide range of surface morphologies and orientations. Our proposed new approach addresses this problem. It relies on carefully chosen capping atoms and the assumptions that their bond energy contributions can be used to approximate the total energy of the surface. The choice of the capping atoms is governed by a set of simple guidelines that are applicable for surfaces with different terminations. We present the results for different semiconductor materials and show that our approach leads to surfaces energies with errors as low as 2%. We show that hydrogen is not always the best choice for a capping atom if accurate surface energies are the target of the calculations. Our approach is suitable for high-throughput screening of new material interfaces, as accurate calculations of surface energies can be performed in an unsupervised algorithm. A New Approach for Surface Energy Calculations Applicable to High-throughput Design of New Interfaces.

  4. Absolute partial decay branching-ratios in 16O

    NASA Astrophysics Data System (ADS)

    Wheldon, C.; Ashwood, N. I.; Barr, M.; Curtis, N.; Freer, M.; Kokalova, Tz; Malcolm, J. D.; Spencer, S. J.; Ziman, V. A.; Faestermann, Th; Krücken, R.; Wirth, H.-F.; Hertenberger, R.; Lutter, R.; Bergmaier, A.

    2013-04-01

    The a-transfer reaction 126C(63Li, d)168O* has been performed at a 6Li bombarding energy of 42 MeV to populate excited states in 13C and 16O. Absolute branching ratios have been unambiguously determined for states in the excitation energy range 13.85 to 15.87 MeV and reduced widths are extracted.

  5. Multilayer Relaxation and Surface Energies of FCC and BCC Metals Using Equivalent Crystal Theory

    NASA Technical Reports Server (NTRS)

    Rodriguez, Agustin M.; Bozzolo, Guillermo; Ferrante, John

    1993-01-01

    The multilayer relaxation of fcc and bcc metal surfaces is calculated using equivalent crystal theory. The results for changes in interplanar spacings of planes close to the surface and the ensuing surface energies are discussed in reference to other theoretical results and compared to available experimental data. The calculation includes high-index surfaces for which no other theoretical results are known.

  6. Energy loss of ions at metal surfaces: Band-structure effects

    SciTech Connect

    Alducin, M.; Silkin, V.M.; Juaristi, J.I.; Chulkov, E.V.

    2003-03-01

    We study band-structure effects on the energy loss of protons scattered off the Cu (111) surface. The distance dependent stopping power for a projectile traveling parallel to the surface is calculated within the linear response theory. The self-consistent electronic response of the system is evaluated within the random-phase approximation. In order to characterize the surface band structure, the electronic single-particle wave functions and energies are obtained by solving the Schroedinger equation with a realistic one-dimensional model potential. This potential reproduces the main features of the Cu (111) surface: the energy band gap for electron motion along the surface normal, as well as the binding energy of the occupied surface state and the first image state. Comparison of our results with those obtained within the jellium model allows us to characterize the band-structure effects in the energy loss of protons interacting with the Cu (111) surface.

  7. Energy Saving Melting and Revert Reduction Technology (Energy-SMARRT): Surface/Near Surface Indication - Characterization of Surface Anomalies from Magnetic Particle and Liquid Penetrant Indications

    SciTech Connect

    Griffin, John

    2014-02-20

    The systematic study and characterization of surface indications has never been conducted. Producers and users of castings do not have any data on which they can reliably communicate the nature of these indications or their effect on the performance of parts. Clearly, the ultimate intent of any work in this area is to eliminate indications that do in fact degrade properties. However, it may be impractical physically and/or financially to eliminate all surface imperfections. This project focused on the ones that actually degrade properties. The initial work was to identify those that degrade properties. Accurate numerical simulations of casting service performance allow designers to use the geometric flexibility of castings and the superior properties of steel to produce lighter weight and more energy efficient components for transportation systems (cars and trucks), construction, and mining. Accurate simulations increase the net melting energy efficiency by improving casting yield and reducing rework and scrap. Conservatively assuming a 10% improvement in yield, approximately 1.33 x 1012 BTU/year can be saved with this technology. In addition, CO2 emissions will be reduced by approximately 117,050 tons per year.

  8. Mussel-inspired block copolymer lithography for low surface energy materials of teflon, graphene, and gold.

    PubMed

    Kim, Bong Hoon; Lee, Duck Hyun; Kim, Ju Young; Shin, Dong Ok; Jeong, Hu Young; Hong, Seonki; Yun, Je Moon; Koo, Chong Min; Lee, Haeshin; Kim, Sang Ouk

    2011-12-15

    Mussel-inspired interfacial engineering is synergistically integrated with block copolymer (BCP) lithography for the surface nanopatterning of low surface energy substrate materials, including, Teflon, graphene, and gold. The image shows the Teflon nanowires and their excellent superhydrophobicity. PMID:22021119

  9. Technique for the estimation of surface temperatures from embedded temperature sensing for rapid, high energy surface deposition.

    SciTech Connect

    Watkins, Tyson R.; Schunk, Peter Randall; Roberts, Scott Alan

    2014-07-01

    Temperature histories on the surface of a body that has been subjected to a rapid, highenergy surface deposition process can be di cult to determine, especially if it is impossible to directly observe the surface or attach a temperature sensor to it. In this report, we explore two methods for estimating the temperature history of the surface through the use of a sensor embedded within the body very near to the surface. First, the maximum sensor temperature is directly correlated with the peak surface temperature. However, it is observed that the sensor data is both delayed in time and greatly attenuated in magnitude, making this approach unfeasible. Secondly, we propose an algorithm that involves tting the solution to a one-dimensional instantaneous energy solution problem to both the sensor data and to the results of a one-dimensional CVFEM code. This algorithm is shown to be able to estimate the surface temperature 20 C.

  10. Surface energy changes produced by ultraviolet-ozone irradiation of poly(methylmethacrylate), polycarbone and polytetrafluoroethylene

    NASA Technical Reports Server (NTRS)

    Ponter, A. B.; Jones, W. R., Jr.; Jansen, R. H.

    1994-01-01

    Contact angles of water and methylene iodide were measured as a function of UV/O3 treatment time for three polymers: poly(methylmethacrylate) (PMMA), polycarbonate, and polytetrafluoroethylene (PTFE). Surface roughnesses were also measured. Surface free energies were then calculated using relationships developed by Kaelble and Neumann. The surface energy of polycarbonate was found to increase (60 percent) during UV/O3 treatment. However, calculations on PMMA were hampered by the formation of a water soluble surface product. On PTFE surfaces, the UV/O3 treatment etched the surface causing large increases in surface roughness, rendering contact angle measurements impossible. It is concluded that care must be taken in interpreting contact angle measurements and surface energy calculations on UV/O3 treated polymer surfaces.

  11. Engineering Surface Energy and Nanostructure of Microporous Films for Expanded Membrane Distillation Applications.

    PubMed

    Boo, Chanhee; Lee, Jongho; Elimelech, Menachem

    2016-08-01

    We investigated the factors that determine surface omniphobicity of microporous membranes and evaluated the potential application of these membranes in desalination of low surface tension wastewaters by membrane distillation (MD). Specifically, the effects of surface morphology and surface energy on membrane surface omniphobicity were systematically investigated by evaluating wetting resistance to low surface tension liquids. Single and multilevel re-entrant structures were achieved by using cylindrical glass fibers as a membrane substrate and grafting silica nanoparticles (SiNPs) on the fibers. Surface energy of the membrane was tuned by functionalizing the fiber substrate with fluoroalkylsilane (FAS) having two different lengths of fluoroalkyl chains. Results show that surface omniphobicity of the modified fibrous membrane increased with higher level of re-entrant structure and with lower surface energy. The secondary re-entrant structure achieved by SiNP coating on the cylindrical fibers was found to play a critical role in enhancing the surface omniphobicity. Membranes coated with SiNPs and chemically modified by the FAS with a longer fluoroalkyl chain (or lower surface energy) exhibited excellent surface omniphobicity and showed wetting resistance to low surface tension liquids such as ethanol (22.1 mN m(-1)). We further evaluated performance of the membranes in desalination of saline feed solutions with varying surface tensions by membrane distillation (MD). The engineered membranes exhibited stable MD performance with low surface tension feed waters, demonstrating the potential application omniphobic membranes in desalinating complex, high salinity industrial wastewaters. PMID:27391088

  12. Surface structure determinations of crystalline ionic thin films grown on transition metal single crystal surfaces by low energy electron diffraction

    SciTech Connect

    Roberts, J.G.

    2000-05-01

    The surface structures of NaCl(100), LiF(100) and alpha-MgCl2(0001) adsorbed on various metal single crystals have been determined by low energy electron diffraction (LEED). Thin films of these salts were grown on metal substrates by exposing the heated metal surface to a molecular flux of salt emitted from a Knudsen cell. This method of investigating thin films of insulators (ionic salts) on a conducting substrate (metal) circumvents surface charging problems that plagued bulk studies, thereby allowing the use of electron-based techniques to characterize the surface.

  13. Electrochemical and mechanical processes at surfaces and interfaces of advanced materials for energy storage

    NASA Astrophysics Data System (ADS)

    Shi, Feifei

    Energy storage is a rapidly emerging field. In almost all energy storage applications, surfaces and interfaces are playing dominant roles. Examples are fuel cell electrodes, where electro-catalytic reactions occur, Li-ion battery (LIB) electrodes, where electrolyte decomposition and passivation commence simultaneously, and failure (fracture) of battery electrodes, where surface crack initiation greatly affects battery endurance. The most fundamental chemical, electrochemical, and mechanical problems in energy storage applications originate from surfaces and interfaces. This thesis investigates the electrochemical and mechanical processes at surfaces and interfaces of advanced materials for energy applications. The thesis includes the following five main research topics. (Abstract shortened by ProQuest.).

  14. Effect of substratum surface chemistry and surface energy on attachment of marine bacteria and algal spores.

    PubMed

    Ista, Linnea K; Callow, Maureen E; Finlay, John A; Coleman, Sarah E; Nolasco, Aleece C; Simons, Robin H; Callow, James A; Lopez, Gabriel P

    2004-07-01

    Two series of self-assembled monolayers (SAMs) of omega-substituted alkanethiolates on gold were used to systematically examine the effects of varying substratum surface chemistry and energy on the attachment of two model organisms of interest to the study of marine biofouling, the bacterium Cobetia marina (formerly Halomonas marina) and zoospores of the alga Ulva linza (formerly Enteromorpha linza). SAMs were formed on gold-coated glass slides from solutions containing mixtures of methyl- and carboxylic acid-terminated alkanethiols and mixtures of methyl- and hydroxyl-terminated alkanethiols. C. marina attached in increasing numbers to SAMs with decreasing advancing water contact angles (theta(AW)), in accordance with equation-of-state models of colloidal attachment. Previous studies of Ulva zoospore attachment to a series of mixed methyl- and hydroxyl-terminated SAMs showed a similar correlation between substratum theta(AW) and zoospore attachment. When the hydrophilic component of the SAMs was changed to carboxylate, however, the profile of attachment of Ulva was significantly different, suggesting that a more complex model of interfacial energetics is required. PMID:15240295

  15. Effect of Substratum Surface Chemistry and Surface Energy on Attachment of Marine Bacteria and Algal Spores

    PubMed Central

    Ista, Linnea K.; Callow, Maureen E.; Finlay, John A.; Coleman, Sarah E.; Nolasco, Aleece C.; Simons, Robin H.; Callow, James A.; Lopez, Gabriel P.

    2004-01-01

    Two series of self-assembled monolayers (SAMs) of ω-substituted alkanethiolates on gold were used to systematically examine the effects of varying substratum surface chemistry and energy on the attachment of two model organisms of interest to the study of marine biofouling, the bacterium Cobetia marina (formerly Halomonas marina) and zoospores of the alga Ulva linza (formerly Enteromorpha linza). SAMs were formed on gold-coated glass slides from solutions containing mixtures of methyl- and carboxylic acid-terminated alkanethiols and mixtures of methyl- and hydroxyl-terminated alkanethiols. C. marina attached in increasing numbers to SAMs with decreasing advancing water contact angles (θAW), in accordance with equation-of-state models of colloidal attachment. Previous studies of Ulva zoospore attachment to a series of mixed methyl- and hydroxyl-terminated SAMs showed a similar correlation between substratum θAW and zoospore attachment. When the hydrophilic component of the SAMs was changed to carboxylate, however, the profile of attachment of Ulva was significantly different, suggesting that a more complex model of interfacial energetics is required. PMID:15240295

  16. Inequalities, Absolute Value, and Logical Connectives.

    ERIC Educational Resources Information Center

    Parish, Charles R.

    1992-01-01

    Presents an approach to the concept of absolute value that alleviates students' problems with the traditional definition and the use of logical connectives in solving related problems. Uses a model that maps numbers from a horizontal number line to a vertical ray originating from the origin. Provides examples solving absolute value equations and…

  17. Absolute optical metrology : nanometers to kilometers

    NASA Technical Reports Server (NTRS)

    Dubovitsky, Serge; Lay, O. P.; Peters, R. D.; Liebe, C. C.

    2005-01-01

    We provide and overview of the developments in the field of high-accuracy absolute optical metrology with emphasis on space-based applications. Specific work on the Modulation Sideband Technology for Absolute Ranging (MSTAR) sensor is described along with novel applications of the sensor.

  18. Monolithically integrated absolute frequency comb laser system

    DOEpatents

    Wanke, Michael C.

    2016-07-12

    Rather than down-convert optical frequencies, a QCL laser system directly generates a THz frequency comb in a compact monolithically integrated chip that can be locked to an absolute frequency without the need of a frequency-comb synthesizer. The monolithic, absolute frequency comb can provide a THz frequency reference and tool for high-resolution broad band spectroscopy.

  19. Introducing the Mean Absolute Deviation "Effect" Size

    ERIC Educational Resources Information Center

    Gorard, Stephen

    2015-01-01

    This paper revisits the use of effect sizes in the analysis of experimental and similar results, and reminds readers of the relative advantages of the mean absolute deviation as a measure of variation, as opposed to the more complex standard deviation. The mean absolute deviation is easier to use and understand, and more tolerant of extreme…

  20. Investigating Absolute Value: A Real World Application

    ERIC Educational Resources Information Center

    Kidd, Margaret; Pagni, David

    2009-01-01

    Making connections between various representations is important in mathematics. In this article, the authors discuss the numeric, algebraic, and graphical representations of sums of absolute values of linear functions. The initial explanations are accessible to all students who have experience graphing and who understand that absolute value simply…

  1. Absolute Income, Relative Income, and Happiness

    ERIC Educational Resources Information Center

    Ball, Richard; Chernova, Kateryna

    2008-01-01

    This paper uses data from the World Values Survey to investigate how an individual's self-reported happiness is related to (i) the level of her income in absolute terms, and (ii) the level of her income relative to other people in her country. The main findings are that (i) both absolute and relative income are positively and significantly…

  2. Low energy positrons as probes of reconstructed semiconductor surfaces.

    NASA Astrophysics Data System (ADS)

    Fazleev, Nail G.; Weiss, Alex H.

    2007-03-01

    Positron probes of semiconductor surfaces that play a fundamental role in modern science and technology are capable to non-destructively provide information that is both unique to the probe and complimentary to that extracted using other more standard techniques. We discuss recent progress in studies of the reconstructed Si(100), Si(111), Ge(100), and Ge(111) surfaces, clean and exposed to hydrogen and oxygen, using a surface characterization technique, Positron-Annihilation-Induced Auger-Electron Spectroscopy (PAES). Experimental PAES results are analyzed by performing first-principles calculations of positron surface states and annihilation probabilities of surface-trapped positrons with relevant core electrons for the reconstructed surfaces, taking into account discrete lattice effects, the electronic reorganization due to bonding, and charge redistribution effects at the surface. Effects of the hydrogen and oxygen adsorption on semiconductor surfaces on localization of positron surface state wave functions and annihilation characteristics are also analyzed. Theoretical calculations confirm that PAES intensities, which are proportional to annihilation probabilities of the surface trapped positrons that results in a core hole, are sensitive to the crystal face, surface structure and elemental content of the semiconductors.

  3. Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

  4. Absolute instability of the Gaussian wake profile

    NASA Technical Reports Server (NTRS)

    Hultgren, Lennart S.; Aggarwal, Arun K.

    1987-01-01

    Linear parallel-flow stability theory has been used to investigate the effect of viscosity on the local absolute instability of a family of wake profiles with a Gaussian velocity distribution. The type of local instability, i.e., convective or absolute, is determined by the location of a branch-point singularity with zero group velocity of the complex dispersion relation for the instability waves. The effects of viscosity were found to be weak for values of the wake Reynolds number, based on the center-line velocity defect and the wake half-width, larger than about 400. Absolute instability occurs only for sufficiently large values of the center-line wake defect. The critical value of this parameter increases with decreasing wake Reynolds number, thereby indicating a shrinking region of absolute instability with decreasing wake Reynolds number. If backflow is not allowed, absolute instability does not occur for wake Reynolds numbers smaller than about 38.

  5. Free energy surfaces from an extended harmonic superposition approach and kinetics for alanine dipeptide

    NASA Astrophysics Data System (ADS)

    Strodel, Birgit; Wales, David J.

    2008-12-01

    Approximate free energy surfaces and transition rates are presented for alanine dipeptide for a variety of force fields and implicit solvent models. Our calculations are based upon local minima, transition states and pathways characterised for each potential energy surface using geometry optimisation. The superposition approach employing only local minima and harmonic densities of states provides a representation of low-lying regions of the free energy surfaces. However, including contributions from the transition states of the potential energy surface and selected points obtained from displacements along the corresponding reaction vectors produces surfaces that compare quite well with results from replica exchange molecular dynamics. Characterising the local minima, transition states, normal modes, pathways, rate constants and free energy surfaces for each force field within this framework typically requires between one and five minutes cpu time on a single processor.

  6. Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.

    PubMed

    Brites, Vincent; Cimas, Alvaro; Spezia, Riccardo; Sieffert, Nicolas; Lisy, James M; Gaigeot, Marie-Pierre

    2015-03-10

    Combined theoretical DFT-MD and RRKM methodologies and experimental spectroscopic infrared predissociation (IRPD) strategies to map potential energy surfaces (PES) of complex ionic clusters are presented, providing lowest and high energy conformers, thresholds to isomerization, and cluster formation pathways. We believe this association not only represents a significant advance in the field of mapping minima and transition states on the PES but also directly measures dynamical pathways for the formation of structural conformers and isomers. Pathways are unraveled over picosecond (DFT-MD) and microsecond (RRKM) time scales while changing the amount of internal energy is experimentally achieved by changing the loss channel for the IRPD measurements, thus directly probing different kinetic and isomerization pathways. Demonstration is provided for Li(+)(H2O)3,4 ionic clusters. Nonstatistical formation of these ionic clusters by both direct and cascade processes, involving isomerization processes that can lead to trapping of high energy conformers along the paths due to evaporative cooling, has been unraveled. PMID:26579741

  7. Rovibrational energy transfer in the He-C3 collision: potential energy surface and bound states.

    PubMed

    Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe

    2014-02-28

    We present a four-dimensional potential energy surface (PES) for the collision of C3 with He. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and mid-bond functions. The global minimum of the potential energy is found to be -26.9 cm(-1) and corresponds to an almost T-shaped structure of the van der Waals complex along with a slightly bent configuration of C3. This PES is used to determine the rovibrational energy levels of the He-C3 complex using the rigid monomer approximation (RMA) and the recently developed atom-rigid bender approach at the Close Coupling level (RB-CC). The calculated dissociation energies are -9.56 cm(-1) and -9.73 cm(-1), respectively at the RMA and RB-CC levels. This is the first theoretical prediction of the bound levels of the He-C3 complex with the bending motion. PMID:24588178

  8. Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface.

    PubMed

    Pradhan, Ekadashi; Brown, Alex

    2016-05-01

    A six-dimensional potential energy surface (PES) for formyl fluoride (HFCO) is fit in a sum-of-products form using neural network exponential fitting functions. The ab initio data upon which the fit is based were computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12]/cc-pVTZ-F12 level of theory. The PES fit is accurate (RMSE = 10 cm(-1)) up to 10 000 cm(-1) above the zero point energy and covers most of the experimentally measured IR data. The PES is validated by computing vibrational energies for both HFCO and deuterated formyl fluoride (DFCO) using block improved relaxation with the multi-configuration time dependent Hartree approach. The frequencies of the fundamental modes, and all other vibrational states up to 5000 cm(-1) above the zero-point energy, are more accurate than those obtained from the previous MP2-based PES. The vibrational frequencies obtained on the PES are compared to anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The new PES will be useful for quantum dynamics simulations for both HFCO and DFCO, e.g., studies of intramolecular vibrational redistribution leading to unimolecular dissociation and its laser control. PMID:27155638

  9. Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface

    NASA Astrophysics Data System (ADS)

    Pradhan, Ekadashi; Brown, Alex

    2016-05-01

    A six-dimensional potential energy surface (PES) for formyl fluoride (HFCO) is fit in a sum-of-products form using neural network exponential fitting functions. The ab initio data upon which the fit is based were computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12]/cc-pVTZ-F12 level of theory. The PES fit is accurate (RMSE = 10 cm-1) up to 10 000 cm-1 above the zero point energy and covers most of the experimentally measured IR data. The PES is validated by computing vibrational energies for both HFCO and deuterated formyl fluoride (DFCO) using block improved relaxation with the multi-configuration time dependent Hartree approach. The frequencies of the fundamental modes, and all other vibrational states up to 5000 cm-1 above the zero-point energy, are more accurate than those obtained from the previous MP2-based PES. The vibrational frequencies obtained on the PES are compared to anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The new PES will be useful for quantum dynamics simulations for both HFCO and DFCO, e.g., studies of intramolecular vibrational redistribution leading to unimolecular dissociation and its laser control.

  10. Tuning Charge Transfer in Ion-Surface Collisions at Hyperthermal Energies.

    PubMed

    Yao, Yunxi; Giapis, Konstantinos P

    2016-05-18

    Charge exchange in ion-surface collisions may be influenced by surface adsorbates to alter the charge state of the scattered projectiles. We show here that the positive-ion yield, observed during ion scattering on metal surfaces at low incident energies, is greatly enhanced by adsorbing electronegative species onto the surface. Specifically, when beams of N(+) and O(+) ions are scattered off of clean Au surfaces at hyperthermal energies, no positive ions are observed exiting. Partial adsorption of F atoms on the Au surface, however, leads to the appearance of positively charged primary ions scattering off of Au, a direct result of the increase in the Au work function. The inelastic energy losses for positive-ion exits are slightly larger than the corresponding ionization energies of the respective N and O atoms, which suggest that the detected positive ions are formed by surface reionization during the hard collision event. PMID:26879471

  11. Nanostructuring of molybdenum and tungsten surfaces by low-energy helium ions

    SciTech Connect

    De Temmerman, Gregory; Bystrov, Kirill; Zielinski, Jakub J.; Balden, Martin; Matern, Gabriele; Arnas, Cecile; Marot, Laurent

    2012-07-15

    The formation of metallic nanostructures by exposure of molybdenum and tungsten surfaces to high fluxes of low energy helium ions is studied as a function of the ion energy, plasma exposure time, and surface temperature. Helium plasma exposure leads to the formation of nanoscopic filaments on the surface of both metals. The size of the helium-induced nanostructure increases with increasing surface temperature while the thickness of the modified layer increases with time. In addition, the growth rate of the nanostructured layer also depends on the surface temperature. The size of the nanostructure appears linked with the size of the near-surface voids induced by the low energy ions. The results presented here thus demonstrate that surface processing by low-energy helium ions provides an efficient route for the formation of porous metallic nanostructures.

  12. Interaction of atomic hydrogen with a Ge(111) surface: low-energy electron diffraction and surface Raman studies

    NASA Astrophysics Data System (ADS)

    Su, C.; Tsai, C.-S.; Lin, C.-E.; Chen, K.-H.; Wang, J.-K.; Lin, J.-C.

    2000-01-01

    We report the preparation and characterization of a sufficiently ordered Ge(111)-1×1:H surface by prolonged hydrogenation of Ge(111)-c(2×8) at elevated temperatures. For both annealed and sputtered/annealed c(2×8) surfaces, a (1×1) pattern with distinct primary-order spots was observed by low-energy electron diffraction (LEED) after extensive hydrogenation treatment. We demonstrated that a surface Raman spectroscopic method based on polarization effects can be used successfully to characterize such a prepared Ge(111)-1×1:H surface, which is flat enough to yield a single prominent peak of the monohydride GeH stretch. The possible mechanism for surface smoothing by atomic hydrogen is also discussed. The smoothness of this surface makes various spectroscopic characterization methods feasible.

  13. Control of Ion Activation Energy to Surfaces in Atmospheric Pressure Plasmas Using Porous Dielectrics Films

    NASA Astrophysics Data System (ADS)

    Babaeva, Natalia Yu.; Kushner, Mark J.

    2011-10-01

    The electric field in the avalanche front of high pressure filamentary discharges such as dielectric barrier discharges (DBDs) can be many 100s kV/cm. When the streamer strikes a surface, this electric field is transferred to a transient sheath at the surface. With mean free paths of < 1 μm, ion energies to surfaces produced by the sheath can exceed 10s eV. These energies can be controlled by having a layered dielectric substrate as the applied voltage is divided between the sheath, and these layered capacitances. However, if the surface being treated is, for example, human tissue, one cannot change the properties of the surface to control the ion energies. In this talk, we use results from a computational study to propose a method to control the transient sheath formed at the surface of bulk materials by atmospheric pressure DBDs to in turn control ion energies to the surface. A thin dielectric film having small holes through which the streamers can partially penetrate is placed on the surface. We show that ion energies can be controlled by the capacitance of the film and the size of the holes. Results are discussed for streamer penetration into the hole, sheath formation and the delivery of activation energy by ions and photons to the surfaces of polymers and human tissue. Work supported by Dept. of Energy Office of Fusion Energy Science.

  14. Estimating changes in heat energy stored within a column of wetland surface water and factors controlling their importance in the surface energy budget

    USGS Publications Warehouse

    Shoemaker, W.B.; Sumner, D.M.; Castillo, A.

    2005-01-01

    [1] Changes in heat energy stored within a column of wetland surface water can be a considerable component of the surface energy budget, an attribute that is demonstrated by comparing changes in stored heat energy to net radiation at seven sites in the wetland areas of southern Florida, including the Everglades. The magnitude of changes in stored heat energy approached the magnitude of net radiation more often during the winter dry season than during the summer wet season. Furthermore, the magnitude of changes in stored heat energy in wetland surface water generally decreased as surface energy budgets were upscaled temporally. A new method was developed to estimate changes in stored heat energy that overcomes an important data limitation, namely, the limited spatial and temporal availability of water temperature measurements. The new method is instead based on readily available air temperature measurements and relies on the convolution of air temperature changes with a regression-defined transfer function to estimate changes in water temperature. The convolution-computed water temperature changes are used with water depths and heat capacity to estimate changes in stored heat energy within the Everglades wetland areas. These results likely can be adapted to other humid subtropical wetlands characterized by open water, saw grass, and rush vegetation type communities. Copyright 2005 by the American Geophysical Union.

  15. Surface Energy and Work Function Control of AlOx/Al Surfaces by Fluorinated Benzylphosphonic Acids.

    PubMed

    Abraham, Ffion; Ford, William E; Scholz, Frank; Nelles, Gabriele; Sandford, Graham; von Wrochem, Florian

    2016-05-11

    The performance of organic electronic devices can be significantly improved by modifying metal electrodes with organic monolayers, which alter the physical and chemical nature of the interface between conductor and semiconductor. In this paper we examine a series of 12 phosphonic acid compounds deposited on the native oxide layer of aluminum (AlOx/Al), an electrode material with widespread applications in organic electronics. This series includes dodecylphosphonic acid as a reference and 11 benzylphosphonic acids, seven of which are fluorinated, including five newly synthesized derivatives. The monolayers are experimentally characterized by contact angle goniometry and by X-ray photoemission spectroscopy (XPS), and work function data obtained by low-intensity XPS are correlated with molecular dipoles obtained from DFT calculations. We find that monolayers are formed with molecular areas ranging from 17.7 to 42.9 Å(2)/molecule, and, by the choice of appropriate terminal groups, the surface energy can be tuned from 23.5 mJ/m(2) to 70.5 mJ/m(2). Depending on the number and position of fluorine substituents on the aromatic rings, a variation in the work function of AlOx/Al substrates over a range of 0.91 eV is achieved, and a renormalization procedure based on molecular density yields a surprising agreement of work function changes with interface dipoles as expected from Helmholtz' equation. The ability to adjust energetics and adhesion at organic semiconductor/AlOx interfaces has immediate applications in devices such as OLEDs, OTFTs, organic solar cells, and printed organic circuits. PMID:27093557

  16. COMPARISON OF SURFACE ENERGY BALANCE MODELS USING ASTER DATA

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The knowledge of surface fluxes is of prime interest in agronomy, meteorology and hydrology. Several models have been developed recently to estimate surface fluxes using remote sensing data. A possible way to distinguish these models is the decoupling or not of soil and vegetation components, which ...

  17. Surface free energy of platinum nanoparticles at zero pressure: A molecular dynamic study

    NASA Astrophysics Data System (ADS)

    Akbarzadeh, Hamed; Abroshan, Hadi; Parsafar, Gholam Abbas

    2010-02-01

    Metallic nanoparticles are interesting because of their use in catalysis and sensors. The surface energy of the FCC platinum nanoparticles are investigated via molecular dynamics simulation using Quantum Sutton-Chen (QSC) potential. We have calculated the Gibbs free energy for the FCC platinum bulk and also for its nanoparticle. All calculations have been carried out at zero pressure. We have used the thermodynamic integration method to obtain the Gibbs free energy. The total Gibbs free energy is taken as the sum of its central bulk and its surface free energy. We have calculated the free energy of a platinum nanoparticle as a function of temperature.

  18. A transitioning Arctic surface energy budget: the impacts of solar zenith angle, surface albedo and cloud radiative forcing

    NASA Astrophysics Data System (ADS)

    Sedlar, Joseph; Tjernström, Michael; Mauritsen, Thorsten; Shupe, Matthew D.; Brooks, Ian M.; Persson, P. Ola G.; Birch, Cathryn E.; Leck, Caroline; Sirevaag, Anders; Nicolaus, Marcel

    2011-10-01

    Snow surface and sea-ice energy budgets were measured near 87.5°N during the Arctic Summer Cloud Ocean Study (ASCOS), from August to early September 2008. Surface temperature indicated four distinct temperature regimes, characterized by varying cloud, thermodynamic and solar properties. An initial warm, melt-season regime was interrupted by a 3-day cold regime where temperatures dropped from near zero to -7°C. Subsequently mean energy budget residuals remained small and near zero for 1 week until once again temperatures dropped rapidly and the energy budget residuals became negative. Energy budget transitions were dominated by the net radiative fluxes, largely controlled by the cloudiness. Variable heat, moisture and cloud distributions were associated with changing air-masses. Surface cloud radiative forcing, the net radiative effect of clouds on the surface relative to clear skies, is estimated. Shortwave cloud forcing ranged between -50 W m-2 and zero and varied significantly with surface albedo, solar zenith angle and cloud liquid water. Longwave cloud forcing was larger and generally ranged between 65 and 85 W m-2, except when the cloud fraction was tenuous or contained little liquid water; thus the net effect of the clouds was to warm the surface. Both cold periods occurred under tenuous, or altogether absent, low-level clouds containing little liquid water, effectively reducing the cloud greenhouse effect. Freeze-up progression was enhanced by a combination of increasing solar zenith angles and surface albedo, while inhibited by a large, positive surface cloud forcing until a new air-mass with considerably less cloudiness advected over the experiment area.

  19. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice

    NASA Astrophysics Data System (ADS)

    Engel, Edgar A.; Monserrat, Bartomeu; Needs, Richard J.

    2016-07-01

    Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range from -1.2 eV for the cubic ice basal surface up to -1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.

  20. Sputter roughening instability on the Ge(001) surface: Energy and flux dependence

    SciTech Connect

    Chason, E.; Mayer, T.M.; Kellerman, B.K.

    1995-12-31

    We have measured surface roughening kinetics during low energy Xe ion sputtering of Ge (001) surfaces. Results are interpreted in terms of an instability theory developed by Bradley and Harper. Although the calculated magnitude of the roughening rate does not agree with the measured value, the variation of the rate with ion flux and energy is on agreement with the theory.

  1. Simulating the surface energy balance in a soybean canopy with SHAW and RZ-SHAW models

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Correct simulation of surface energy balance in a crop canopy is critical for better understanding of soil water balance, canopy and soil temperature, plant water stress, and plant growth. One existing effort is to incorporate the surface energy balance in the Simultaneous Heat And Water (SHAW) into...

  2. The calculation of surface orbital energies for specific types of active sites on dispersed metal catalysts

    SciTech Connect

    Augustine, R.L.; Lahanas, K.M.; Cole, F.

    1992-11-01

    An angular overlap calculation has been used to determine the s, p, and d orbital energy levels of the different types of surface sites present on dispersed metal catalysts. These data can permit a Frontier Molecular Orbital treatment of specific site activities as long as the surface orbital availability for overlap with adsorbed substrates is considered along with its energy value and symmetry.

  3. The calculation of surface orbital energies for specific types of active sites on dispersed metal catalysts

    SciTech Connect

    Augustine, R.L.; Lahanas, K.M.; Cole, F.

    1992-01-01

    An angular overlap calculation has been used to determine the s, p, and d orbital energy levels of the different types of surface sites present on dispersed metal catalysts. These data can permit a Frontier Molecular Orbital treatment of specific site activities as long as the surface orbital availability for overlap with adsorbed substrates is considered along with its energy value and symmetry.

  4. Surface Energy of C60 and the Interfacial Interactions in Aqueous Systems

    EPA Science Inventory

    The surface free energy components of C60 powder in the form of compressed pellets were determined by sessile drop contact angle measurements. Based on van Oss-Chaudhury-Good model to Young-Dupre equation, the surface energy of C60 and the contributions of the apolar (Lifshitz-v...

  5. 3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry

    ERIC Educational Resources Information Center

    Kaliakin, Danil S.; Zaari, Ryan R.; Varganov, Sergey A.

    2015-01-01

    Teaching fundamental physical chemistry concepts such as the potential energy surface, transition state, and reaction path is a challenging task. The traditionally used oversimplified 2D representation of potential and free energy surfaces makes this task even more difficult and often confuses students. We show how this 2D representation can be…

  6. Absolute optical instruments without spherical symmetry

    NASA Astrophysics Data System (ADS)

    Tyc, Tomáš; Dao, H. L.; Danner, Aaron J.

    2015-11-01

    Until now, the known set of absolute optical instruments has been limited to those containing high levels of symmetry. Here, we demonstrate a method of mathematically constructing refractive index profiles that result in asymmetric absolute optical instruments. The method is based on the analogy between geometrical optics and classical mechanics and employs Lagrangians that separate in Cartesian coordinates. In addition, our method can be used to construct the index profiles of most previously known absolute optical instruments, as well as infinitely many different ones.

  7. Simple relations for wettability of a droplet on a low-surface-energy solid

    SciTech Connect

    Yonemoto, Yukihiro; Kunugi, Tomoaki

    2014-04-11

    A treatment of the contact angle is very difficult because it exhibits a hysteresis such as dynamic contact angle and does not necessarily take a constant value. For understanding such complicated behavior of droplet, simple but fundamental consideration is very important. In the present study, wettability of a binary mixture droplet on low surface energy solid is experimentally and theoretically investigated. A simple theoretical model is applied to the droplet behavior considering a situation before and after touching the solid surface from a view point of thermodynamic surface energy. The model can explain the relationships among the contact angle (θ), surface energy of liquid (σ{sub lg}) and the droplet radius (R)

  8. Multiple-integrating sphere spectrophotometer for measuring absolute spectral reflectance and transmittance.

    PubMed

    Zerlaut, G A; Anderson, T E

    1981-11-01

    A spectroreflectometer/transmissometer is described that permits determination of absolute optical characteristics in the 300-2600-nm wavelength region (which is essentially the complete solar spectrum). The uniqueness of the instrument derives from use of three rapidly interchangeable 20-cm (8-in.) integrating spheres to measure (1) absolute hemispherical spectral reflectance as a function of angles of incidence from -40 to +40 degrees employing an Edwards-type integrating sphere with a center-mounted sample [using small 2.5-cm (1-in.) diam specimens], (2) absolute hemispherical and absolute diffuse spectral reflectance at an angle of incidence of 20 degrees employing a sphere with a wall-mounted sample (for large specimens) and a screened detector, and (3) absolute hemispherical and absolute directional (near-normal exitance) transmittance employing a complete integrating sphere with the only ports being for the sample and reference beams. Data are presented that demonstrate the ability to measure the spectral reflectance of nonmirror surfaces to an absolute accuracy of 0.995 (an uncertainty of +/-0.005 reflectance units) in both reflectance spheres and of highly specular mirrors to an absolute accuracy of 0.993 (an uncertainty of +/-0.007 reflectance units). Spectral transmittance can be measured to an absolute accuracy of better than 0.995 (an uncertainty of +/-0.005 transmittance units). PMID:20372262

  9. Surface structures from low energy electron diffraction: Atoms, small molecules and an ordered ice film on metal surfaces

    SciTech Connect

    Materer, N.F.

    1995-09-01

    We investigated the surface bonding of various adsorbates (0, S, C{sub 2}H{sub 3} and NO) along with the resulting relaxation of the Pt(111) surface using low energy electron diffiraction (LEED). LEED experiments have been performed on these ordered overlayers along with theoretical structural analysis using automated tensor LEED (ATLEED). The resulting surface structures of these ordered overlayers exhibit similar adsorbate-induced relaxations. In all cases the adsorbate occupies the fcc hollow site and induces an approximately 0.1 A buckling of the metal surface. The three metal atoms directly bonded to the adsorbate are ``pulled`` out of the surface and the metal atom that is not bound to the adsorbate is `pushed`` inward. In order to understand the reliability of such details, we have carried out a comprehensive study of various non-structural parameters used in a LEED computation. We also studied the adsorption of water on the Pt(lll) surface. We ordered an ultra thin ice film on this surface. The film`s surface is found to be the (0001) face of hexagonal ice. This surface is apparently terminated by a full-bilayer, in which the uppermost water molecules have large vibrational amplitudes even at temperatures as low as 90 K. We examined two other metal surfaces besides Pt(111): Ni(111) and Fe(lll). On Ni(111), we have studied the surface under a high coverage of NO. On both Ni(111) and Pt(111) NO molecules occupy the hollow sites and the N-0 bond distances are practically identical. The challenging sample preparation of an Fe(111) surface has been investigated and a successful procedure has been obtained. The small interlayer spacing found on Fe(111) required special treatment in the LEED calculations. A new ATLEED program has been developed to handle this surface.

  10. Analysis of different approaches for evaluation of surface energy of microbial cells by contact angle goniometry.

    PubMed

    Sharma, P K; Rao, K Hanumantha

    2002-08-01

    Microbial adhesion on solid substrate is important in various fields of science. Mineral-microbe interactions alter the surface chemistry of the minerals and the adhesion of the bacterial cells to mineral surface is a prerequisite in several biobeneficiation processes. Apart from the surface charge and hydrophobic or hydrophilic character of the bacterial cells, the surface energy is a very important parameter influencing their adhesion on solid surfaces. There were many thermodynamic approaches in the literature to evaluate the cells surface energy. Although contact angle measurements with different liquids with known surface tension forms the basis in the calculation of the value of surface energy of solids, the results are different depending on the approach followed. In the present study, the surface energy of 140 bacterial and seven yeast cell surfaces has been studied following Fowkes, Equation of state, Geometric mean and Lifshitz-van der Waals acid-base (LW-AB) approaches. Two independent issues were addressed separately in our analysis. At first, the surface energy and the different components of the surface energy for microbial cells surface are examined. Secondly, the different approaches are evaluated for their internal consistency, similarities and dissimilarities. The Lifshitz-van der Waals component of surface energy for most of the microbial cells is realised to be approximately 40 mJ/m2 +/-10%. Equation of state and Geometric mean approaches do not possess any internal consistency and yield different results. The internal consistency of the LW-AB approach could be checked only by varying the apolar liquid and it evaluates coherent surface energy parameters by doing so. The electron-donor surface energy component remains exactly the same with the change of apolar liquid. This parameter could differentiate between the Gram-positive and Gram-negative bacterial cells. Gram-negative bacterial cells having higher electron-donor parameter had lower

  11. Tandem filters using frequency selective surfaces for enhanced conversion efficiency in a thermophotovoltaic energy conversion system

    DOEpatents

    Dziendziel, Randolph J.; Baldasaro, Paul F.; DePoy, David M.

    2010-09-07

    This invention relates to the field of thermophotovoltaic (TPV) direct energy conversion. In particular, TPV systems use filters to minimize parasitic absorption of below bandgap energy. This invention constitutes a novel combination of front surface filters to increase TPV conversion efficiency by reflecting useless below bandgap energy while transmitting a very high percentage of the useful above bandgap energy. In particular, a frequency selective surface is used in combination with an interference filter. The frequency selective surface provides high transmission of above bandgap energy and high reflection of long wavelength below bandgap energy. The interference filter maintains high transmission of above bandgap energy and provides high reflection of short wavelength below bandgap energy and a sharp transition from high transmission to high reflection.

  12. Tandem filters using frequency selective surfaces for enhanced conversion efficiency in a thermophotovoltaic energy conversion system

    DOEpatents

    Dziendziel, Randolph J.; DePoy, David Moore; Baldasaro, Paul Francis

    2007-01-23

    This invention relates to the field of thermophotovoltaic (TPV) direct energy conversion. In particular, TPV systems use filters to minimize parasitic absorption of below bandgap energy. This invention constitutes a novel combination of front surface filters to increase TPV conversion efficiency by reflecting useless below bandgap energy while transmitting a very high percentage of the useful above bandgap energy. In particular, a frequency selective surface is used in combination with an interference filter. The frequency selective surface provides high transmission of above bandgap energy and high reflection of long wavelength below bandgap energy. The interference filter maintains high transmission of above bandgap energy and provides high reflection of short wavelength below bandgap energy and a sharp transition from high transmission to high reflection.

  13. Land surface energy partitioning revisited: A novel approach based on single depth soil measurement

    NASA Astrophysics Data System (ADS)

    Yang, Jiachuan; Wang, Zhi-Hua

    2014-12-01

    The partitioning of solar energy into sensible, latent, and ground heat fluxes over the land surface is responsible for changes of state variables in the soil-atmosphere system. Recent research enables the reconstruction of the land surface temperature and ground heat flux using Green's function approach, as well as the estimate of the distribution of available energy into latent and sensible heat fluxes based on linear stability analysis. Combining the Green's function approach and linear stability analysis, we propose a new physically based numerical procedure to estimate the land surface energy partitioning in this paper. The new method is capable of predicting all surface energy budgets using a single depth soil measurement; the model reliability is evaluated with comparisons to flux tower measurements. The results of this study deepen our insight into the implicit link between surface energy partition and subsurface soil dynamics and how the link can be employed to related research areas.

  14. On Thermodynamically Consistent Stefan Problems with Variable Surface Energy

    NASA Astrophysics Data System (ADS)

    Prüss, Jan; Simonett, Gieri; Wilke, Mathias

    2016-05-01

    A thermodynamically consistent two-phase Stefan problem with temperature-dependent surface tension and with or without kinetic undercooling is studied. It is shown that these problems generate local semiflows in well-defined state manifolds. If a solution does not exhibit singularities, it is proved that it exists globally in time and converges towards an equilibrium of the problem. In addition, stability and instability of equilibria is studied. In particular, it is shown that multiple spheres of the same radius are unstable if surface heat capacity is small; however, if kinetic undercooling is absent, they are stable if surface heat capacity is sufficiently large.

  15. Surface energies for molecular beam epitaxy growth of HgTe and CdTe

    NASA Astrophysics Data System (ADS)

    Berding, M. A.; Krishnamurthy, Srinivasan; Sher, A.

    1991-10-01

    We present results for the surface binding energies for HgTe and CdTe that will serve as input for molecular beam epitaxy growth models. We have found that the surface binding energies are surface orientation dependent and are not simply proportional to the number of first-neighbor bonds being made to the underlying layer. Moreover, because of the possibility of charge transfer between cation and anion surface states, one may have large differences between the binding energy for the first and the last atom in a given layer, and these differences will be different for the narrow-gap, less ionic materials than for the wide gap, ionic materials. We also find that the surface states associated with an isolated surface atom or vacancy are extended in materials with small gaps and small effective masses, and thus call into question the modeling of surface binding by simple pair interactions.

  16. Electron kinetic energies from vibrationally promoted surface exoemission: evidence for a vibrational autodetachment mechanism.

    PubMed

    LaRue, Jerry L; Schäfer, Tim; Matsiev, Daniel; Velarde, Luis; Nahler, N Hendrik; Auerbach, Daniel J; Wodtke, Alec M

    2011-12-22

    We report kinetic energy distributions of exoelectrons produced by collisions of highly vibrationally excited NO molecules with a low work function Cs dosed Au(111) surface. These measurements show that energy dissipation pathways involving nonadiabatic conversion of vibrational energy to electronic energy can result in electronic excitation of more than 3 eV, consistent with the available vibrational energy. We measured the dependence of the electron energy distributions on the translational and vibrational energy of the incident NO and find a clear positive correlation between final electron kinetic energy and initial vibrational excitation and a weak but observable inverse dependence of electron kinetic energy on initial translational energy. These observations are consistent with a vibrational autodetachment mechanism, where an electron is transferred to NO near its outer vibrational turning point and ejected near its inner vibrational turning point. Within the context of this model, we estimate the NO-to-surface distance for electron transfer. PMID:22112161

  17. Surface modification of structural materials by low-energy high-current pulsed electron beam treatment

    SciTech Connect

    Panin, A. V. E-mail: kms@ms.tsc.ru; Kazachenok, M. S. E-mail: kms@ms.tsc.ru; Sinyakova, E. A.; Borodovitsina, O. M.; Ivanov, Yu. F.; Leontieva-Smirnova, M. V.

    2014-11-14

    Microstructure formation in surface layers of pure titanium and ferritic-martensitic steel subjected to electron beam treatment is studied. It is shown that low energy high-current pulsed electron beam irradiation leads to the martensite structure within the surface layer of pure titanium. Contrary, the columnar ferrite grains grow during solidification of ferritic-martensitic steel. The effect of electron beam energy density on the surface morphology and microstructure of the irradiated metals is demonstrated.

  18. Supercooling and energy exchange near the Arctic Ocean surface

    NASA Astrophysics Data System (ADS)

    Lewis, E. L.; Perkin, R. G.

    1983-09-01

    Conductivity, temperature, and depth (CTD) measurements made north of Svalbard, centered around 83°N, 10°E, show regions in which the surface waters are supercooled to a depth of about 8 m. At other locations, warm Atlantic waters advected into the area by the West Spitzbergen current are melting the sea ice. The resulting large horizontal salinity gradients cause intrusive layering with layers at depth sometimes being below their surface freezing point. Supercooling is explained in terms of the pressure dependence of freezing temperature and the existence of ice keels well below the surface. It is noted that the potential heat sink for surface freezing provided by supercooling can be of the same order as that available from heat loss to the atmosphere. At the same time an equivalent amount of ice is being melted off the keels thus constituting an "ice pump."

  19. Isolating Effects of Terrain and Subsurface Heterogeneity on Land Surface Energy Fluxes using Coupled Surface-Subsurface Simulations

    NASA Astrophysics Data System (ADS)

    Rihani, J.; Maxwell, R. M.; Chow, F. K.

    2009-12-01

    Idealized simulations are used to study effects of terrain, subsurface formations, properties, land cover and climatology on the feedbacks between water table depth and energy fluxes at the land surface. Vertical and lateral water transport are taken into account in an interactive manner between overland and subsurface flow while having an explicit representation of the water table. This is done by using a three-dimensional variably saturated groundwater code (ParFlow) coupled to a land surface model (the Common Land Model). Results indicate a strong coupling between water table depth and land surface energy fluxes in certain transitional areas between very shallow and very deep water table locations along the hillsides of the simulation cases. Subsurface formations and properties are identified as having the strongest effect on the location, extent, and strength of coupling between water table depth and energy fluxes. These feedbacks are strongly affected by changing thickness of the top-most subsurface formation, and they become more complex as more layers are introduced in the system. Terrain has a more pronounced effect on the hydrology of the system than on the coupling between water table and energy fluxes. Vegetative land cover on the other hand has a small effect on hydrology and water table dynamics, but a large effect on the energy fluxes at the land surface. Two different climatologies are tested and similar trends are observed even with dramatically different atmospheric forcings. A drier climate however will produce narrower transition zones of coupling. This demonstrates that lateral surface and subsurface flows have a great effect on land surface fluxes even for very simplistic terrain and geologic settings. It is thus important that these results are extended to more realistic settings and applied to understand the more complicated coupling processes that occur in a real watershed.

  20. The Electromotive Series and Other Non-Absolute Scales

    NASA Astrophysics Data System (ADS)

    Peckham, Gavin D.

    1998-01-01

    This article describes an analogy which may be used to illustrate the principles that underlie the establishment of non-absolute scales of measurements that are evaluated relative to a chosen reference point. The analogy is interwoven with the establishment of the electromotive series, but may be extended to other parameters such as the Celsius and Fahrenheit temperature scales, potential energies, formation and reaction enthalpies, etc.

  1. Energy conversion and neutral surfaces with a nonlinear equation of state

    NASA Astrophysics Data System (ADS)

    Nycander, J.

    2009-04-01

    Neutral surfaces are defined so that a water parcel that is displaced adiabatically along such a surface always has the same density as the surrounding water. Since such a displacement does not change the density field or the potential energy, it is generally assumed that it does not produce a restoring buoyancy force. However, it is here shown that, because of the nonlinear character of the equation of state (in particular the thermobaric effect), such a 'neutraĺ displacement is accompanied by a conversion between internal and potential energy, and an equal conversion between potential and kinetic energy. While there is thus no net change of potential energy, the kinetic energy does change, implying that there is in fact a restoring force. It is further shown that displacements that are orthogonal to a vector P do not induce conversion between potential and kinetic energy, and therefore do not produce a restoring buoyancy force. Hence, the properties usually associated with neutral surfaces, which are orthogonal to the dianeutral vector N, should instead be associated with 'P -surfaces', which are orthogonal to P . To define P , we must first define the specific potential energy Î (r,t). This is the energy required to move a fluid parcel with unit volume from a reference level (e.g. the surface) to its actual depth, taking into account the depth-dependence of the buoyancy force due to the thermobaric effect. Integrating Î (r,t) over the entire fluid volume gives the 'incompressible potential energy' UB, which is different from the true potential energy U. The sum of the kinetic energy and UB (but not U) is conserved by the incompressible Boussinesq equations with a nonlinear equation of state in the absence of dissipation. P is defined so that a water parcel that is displaced adiabatically along a P -surface always has the same specific potential energy Î as the surrounding water. Such a displacement does not change the Î -field, and therefore also not the

  2. Absolute magnitudes of trans-neptunian objects

    NASA Astrophysics Data System (ADS)

    Duffard, R.; Alvarez-candal, A.; Pinilla-Alonso, N.; Ortiz, J. L.; Morales, N.; Santos-Sanz, P.; Thirouin, A.

    2015-10-01

    Accurate measurements of diameters of trans- Neptunian objects are extremely complicated to obtain. Radiomatric techniques applied to thermal measurements can provide good results, but precise absolute magnitudes are needed to constrain diameters and albedos. Our objective is to measure accurate absolute magnitudes for a sample of trans- Neptunian objects, many of which have been observed, and modelled, by the "TNOs are cool" team, one of Herschel Space Observatory key projects grantes with ~ 400 hours of observing time. We observed 56 objects in filters V and R, if possible. These data, along with data available in the literature, was used to obtain phase curves and to measure absolute magnitudes by assuming a linear trend of the phase curves and considering magnitude variability due to rotational light-curve. In total we obtained 234 new magnitudes for the 56 objects, 6 of them with no reported previous measurements. Including the data from the literature we report a total of 109 absolute magnitudes.

  3. A New Gimmick for Assigning Absolute Configuration.

    ERIC Educational Resources Information Center

    Ayorinde, F. O.

    1983-01-01

    A five-step procedure is provided to help students in making the assignment absolute configuration less bothersome. Examples for both single (2-butanol) and multi-chiral carbon (3-chloro-2-butanol) molecules are included. (JN)

  4. Absolute magnitudes and phase coefficients of trans-Neptunian objects

    NASA Astrophysics Data System (ADS)

    Alvarez-Candal, A.; Pinilla-Alonso, N.; Ortiz, J. L.; Duffard, R.; Morales, N.; Santos-Sanz, P.; Thirouin, A.; Silva, J. S.

    2016-02-01

    Context. Accurate measurements of diameters of trans-Neptunian objects (TNOs) are extremely difficult to obtain. Thermal modeling can provide good results, but accurate absolute magnitudes are needed to constrain the thermal models and derive diameters and geometric albedos. The absolute magnitude, HV, is defined as the magnitude of the object reduced to unit helio- and geocentric distances and a zero solar phase angle and is determined using phase curves. Phase coefficients can also be obtained from phase curves. These are related to surface properties, but only few are known. Aims: Our objective is to measure accurate V-band absolute magnitudes and phase coefficients for a sample of TNOs, many of which have been observed and modeled within the program "TNOs are cool", which is one of the Herschel Space Observatory key projects. Methods: We observed 56 objects using the V and R filters. These data, along with those available in the literature, were used to obtain phase curves and measure V-band absolute magnitudes and phase coefficients by assuming a linear trend of the phase curves and considering a magnitude variability that is due to the rotational light-curve. Results: We obtained 237 new magnitudes for the 56 objects, six of which were without previously reported measurements. Including the data from the literature, we report a total of 110 absolute magnitudes with their respective phase coefficients. The average value of HV is 6.39, bracketed by a minimum of 14.60 and a maximum of -1.12. For the phase coefficients we report a median value of 0.10 mag per degree and a very large dispersion, ranging from -0.88 up to 1.35 mag per degree.

  5. Evaluation of Surface Energy Balance models for mapping evapotranspiration using very high resolution airborne remote sensing data

    NASA Astrophysics Data System (ADS)

    Paul, George

    Agriculture is the largest (90%) consumer of all fresh water in the world. The consumptive use of water by vegetation represented by the process evapotranspiration (ET) has a vital role in the dynamics of water, carbon and energy fluxes of the biosphere. Consequently, mapping ET is essential for making water a sustainable resource and also for monitoring ecosystem response to water stress and changing climate. Over the past three decades, numerous thermal remote sensing based ET mapping algorithms were developed and these have brought a significant theoretical and technical advancement in the spatial modeling of ET. Though these algorithms provided a robust, economical, and efficient tool for ET estimations at field and regional scales, yet the uncertainties in flux estimations were large, making evaluation a difficult task. The main objective of this study was to evaluate and improve the performance of widely used remote sensing based energy balance models, namely: the Surface Energy Balance Algorithm for Land (SEBAL), Mapping Evapotranspiration at high Resolution and with Internalized Calibration (METRIC), and Surface Energy Balance System (SEBS). Data used in this study was collected as part of a multi-disciplinary and multi-institutional field campaign BEAREX (Bushland Evapotranspiration and Agricultural Remote Sensing Experiment) that was conducted during 2007 and 2008 summer cropping seasons at the USDA-ARS Conservation and Production Research Laboratory (CPRL) in Bushland, Texas. Seventeen high resolution remote sensing images taken from multispectral sensors onboard aircraft and field measurements of the agro-meteorological variables from the campaign were used for model evaluation and improvement. Overall relative error measured in terms of mean absolute percent difference (MAPD) for instantaneous ET (mm h -1) were 22.7%, 23.2%, and 12.6% for SEBAL, METRIC, and SEBS, respectively. SEBAL and METRIC performances for irrigated fields representing higher ET

  6. Fuzzy Performance between Surface Fitting and Energy Distribution in Turbulence Runner

    PubMed Central

    Liang, Zhongwei; Liu, Xiaochu; Ye, Bangyan; Brauwer, Richard Kars

    2012-01-01

    Because the application of surface fitting algorithms exerts a considerable fuzzy influence on the mathematical features of kinetic energy distribution, their relation mechanism in different external conditional parameters must be quantitatively analyzed. Through determining the kinetic energy value of each selected representative position coordinate point by calculating kinetic energy parameters, several typical algorithms of complicated surface fitting are applied for constructing microkinetic energy distribution surface models in the objective turbulence runner with those obtained kinetic energy values. On the base of calculating the newly proposed mathematical features, we construct fuzzy evaluation data sequence and present a new three-dimensional fuzzy quantitative evaluation method; then the value change tendencies of kinetic energy distribution surface features can be clearly quantified, and the fuzzy performance mechanism discipline between the performance results of surface fitting algorithms, the spatial features of turbulence kinetic energy distribution surface, and their respective environmental parameter conditions can be quantitatively analyzed in detail, which results in the acquirement of final conclusions concerning the inherent turbulence kinetic energy distribution performance mechanism and its mathematical relation. A further turbulence energy quantitative study can be ensured. PMID:23213287

  7. Probing Potential Energy Surface Exploration Strategies for Complex Systems.

    PubMed

    N'Tsouaglo, Gawonou Kokou; Béland, Laurent Karim; Joly, Jean-François; Brommer, Peter; Mousseau, Normand; Pochet, Pascal

    2015-04-14

    The efficiency of minimum-energy configuration searching algorithms is closely linked to the energy landscape structure of complex systems, yet these algorithms often include a number of steps of which the effect is not always clear. Decoupling these steps and their impacts can allow us to better understand both their role and the nature of complex energy landscape. Here, we consider a family of minimum-energy algorithms based, directly or indirectly, on the well-known Bell-Evans-Polanyi (BEP) principle. Comparing trajectories generated with BEP-based algorithms to kinetically correct off-lattice kinetic Monte Carlo schemes allow us to confirm that the BEP principle does not hold for complex systems since forward and reverse energy barriers are completely uncorrelated. As would be expected, following the lowest available energy barrier leads to rapid trapping. This is why BEP-based methods require also a direct handling of visited basins or barriers. Comparing the efficiency of these methods with a thermodynamical handling of low-energy barriers, we show that most of the efficiency of the BEP-like methods lie first and foremost in the basin management rather than in the BEP-like step. PMID:26574398

  8. Estimation of surface energy fluxes using surface renewal and flux variance techniques over an advective irrigated agricultural site

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Estimation of surface energy fluxes over irrigated agriculture is needed to monitor crop water use. Estimates are commonly done using well-established techniques such as eddy covariance (EC) and weighing lysimetry, but implementing these to collect spatially distributed observations is complex and c...

  9. The impact of the competitive adsorption of ions at surface sites on surface free energies and surface forces

    NASA Astrophysics Data System (ADS)

    Parsons, Drew F.; Salis, Andrea

    2015-04-01

    The relationship between surface charge and surface potential at the solid-liquid interface is often determined by a charge regulation process, the chemisorption of a potential determining ion such as H+. A subtle ion-specific effect can be observed when other ions compete with the primary potential determining ion to bind to a surface site. Site competition may involve alternative ions competing for a first binding site, e.g., metals ions competing with H+ to bind to a negatively charged oxide or carboxyl site. Second-binding sites with site competition may also be found, including amphoteric OH2+ sites, or anion binding to amine groups. In this work, a general theoretical model is developed to describe the competitive adsorption of ions at surface sites. Applied to the calculation of forces, the theory predicts a 20% increase in repulsion between titania surfaces in 1 mM NaCl, and a 25% reduction in repulsion between silica surfaces in 0.1M NaCl compared to calculations neglecting ion site competition.

  10. The impact of the competitive adsorption of ions at surface sites on surface free energies and surface forces.

    PubMed

    Parsons, Drew F; Salis, Andrea

    2015-04-01

    The relationship between surface charge and surface potential at the solid-liquid interface is often determined by a charge regulation process, the chemisorption of a potential determining ion such as H(+). A subtle ion-specific effect can be observed when other ions compete with the primary potential determining ion to bind to a surface site. Site competition may involve alternative ions competing for a first binding site, e.g., metals ions competing with H(+) to bind to a negatively charged oxide or carboxyl site. Second-binding sites with site competition may also be found, including amphoteric OH2 (+) sites, or anion binding to amine groups. In this work, a general theoretical model is developed to describe the competitive adsorption of ions at surface sites. Applied to the calculation of forces, the theory predicts a 20% increase in repulsion between titania surfaces in 1 mM NaCl, and a 25% reduction in repulsion between silica surfaces in 0.1M NaCl compared to calculations neglecting ion site competition. PMID:25854258

  11. Bio-Inspired Stretchable Absolute Pressure Sensor Network

    PubMed Central

    Guo, Yue; Li, Yu-Hung; Guo, Zhiqiang; Kim, Kyunglok; Chang, Fu-Kuo; Wang, Shan X.

    2016-01-01

    A bio-inspired absolute pressure sensor network has been developed. Absolute pressure sensors, distributed on multiple silicon islands, are connected as a network by stretchable polyimide wires. This sensor network, made on a 4’’ wafer, has 77 nodes and can be mounted on various curved surfaces to cover an area up to 0.64 m × 0.64 m, which is 100 times larger than its original size. Due to Micro Electro-Mechanical system (MEMS) surface micromachining technology, ultrathin sensing nodes can be realized with thicknesses of less than 100 µm. Additionally, good linearity and high sensitivity (~14 mV/V/bar) have been achieved. Since the MEMS sensor process has also been well integrated with a flexible polymer substrate process, the entire sensor network can be fabricated in a time-efficient and cost-effective manner. Moreover, an accurate pressure contour can be obtained from the sensor network. Therefore, this absolute pressure sensor network holds significant promise for smart vehicle applications, especially for unmanned aerial vehicles. PMID:26729134

  12. Bio-Inspired Stretchable Absolute Pressure Sensor Network.

    PubMed

    Guo, Yue; Li, Yu-Hung; Guo, Zhiqiang; Kim, Kyunglok; Chang, Fu-Kuo; Wang, Shan X

    2016-01-01

    A bio-inspired absolute pressure sensor network has been developed. Absolute pressure sensors, distributed on multiple silicon islands, are connected as a network by stretchable polyimide wires. This sensor network, made on a 4'' wafer, has 77 nodes and can be mounted on various curved surfaces to cover an area up to 0.64 m × 0.64 m, which is 100 times larger than its original size. Due to Micro Electro-Mechanical system (MEMS) surface micromachining technology, ultrathin sensing nodes can be realized with thicknesses of less than 100 µm. Additionally, good linearity and high sensitivity (~14 mV/V/bar) have been achieved. Since the MEMS sensor process has also been well integrated with a flexible polymer substrate process, the entire sensor network can be fabricated in a time-efficient and cost-effective manner. Moreover, an accurate pressure contour can be obtained from the sensor network. Therefore, this absolute pressure sensor network holds significant promise for smart vehicle applications, especially for unmanned aerial vehicles. PMID:26729134

  13. The effect of soil surface letter residue on energy and carbon fluxes in a deciduous forest

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The Atmosphere-Land Exchange Surface Energy (ALEX) balance model is an analytical formulation of the energy and mass transport within the soil and the vegetation canopy used for simulating energy, evapotranspiration, and CO2 fluxes in a wide range of vegetation environments. The objective of this st...

  14. 75 FR 7457 - Notice of Public Hearing on Stone Energy Corporation Proposed Surface Water Withdrawal and...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-02-19

    ... COMMISSION Notice of Public Hearing on Stone Energy Corporation Proposed Surface Water Withdrawal and Natural... (DRBC or ``Commission'') will hold a special public hearing on two projects sponsored by the Stone Energy Corporation (hereinafter, ``Stone Energy'') to support natural gas exploration and...

  15. Methods and apparatus for delivering high power laser energy to a surface

    SciTech Connect

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

    2013-04-23

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

  16. Energy surface and minimum energy paths for Fréedericksz transitions in bistable cholesteric liquid crystals

    NASA Astrophysics Data System (ADS)

    Ivanov, A. V.; Bessarab, P. F.; Aksenova, E. V.; Romanov, V. P.; Uzdin, V. M.

    2016-04-01

    The multidimensional energy surface of a cholesteric liquid crystal in a planar cell is investigated as a function of spherical coordinates determining the director orientation. Minima on the energy surface correspond to the stable states with particular director distribution. External electric and magnetic fields deform the energy surface and positions of minima. It can lead to the transitions between states, known as the Fréedericksz effect. Transitions can be continuous or discontinuous depending on parameters of the liquid crystal which determine an energy surface. In a case of discontinuous transition when a barrier between stable states is comparable with the thermal energy, the activation transitions may occur, and it leads to the modification of characteristics of the Fréedericksz effect with temperature without explicit temperature dependencies of liquid crystal parameters. A minimum energy path between stable states on the energy surface for the Fréedericksz transition is found using the geodesic nudged elastic band method. Knowledge of this path, which has maximal statistical weight among all other paths, gives the information about a barrier between stable states and configuration of director orientation during the transition. It also allows one to estimate the stability of states with respect to the thermal fluctuations and their lifetime when the system is close to the Fréedericksz transition.

  17. Absolute Radiometric Calibration of KOMPSAT-3A

    NASA Astrophysics Data System (ADS)

    Ahn, H. Y.; Shin, D. Y.; Kim, J. S.; Seo, D. C.; Choi, C. U.

    2016-06-01

    This paper presents a vicarious radiometric calibration of the Korea Multi-Purpose Satellite-3A (KOMPSAT-3A) performed by the Korea Aerospace Research Institute (KARI) and the Pukyong National University Remote Sensing Group (PKNU RSG) in 2015.The primary stages of this study are summarized as follows: (1) A field campaign to determine radiometric calibrated target fields was undertaken in Mongolia and South Korea. Surface reflectance data obtained in the campaign were input to a radiative transfer code that predicted at-sensor radiance. Through this process, equations and parameters were derived for the KOMPSAT-3A sensor to enable the conversion of calibrated DN to physical units, such as at-sensor radiance or TOA reflectance. (2) To validate the absolute calibration coefficients for the KOMPSAT-3A sensor, we performed a radiometric validation with a comparison of KOMPSAT-3A and Landsat-8 TOA reflectance using one of the six PICS (Libya 4). Correlations between top-of-atmosphere (TOA) radiances and the spectral band responses of the KOMPSAT-3A sensors at the Zuunmod, Mongolia and Goheung, South Korea sites were significant for multispectral bands. The average difference in TOA reflectance between KOMPSAT-3A and Landsat-8 image over the Libya 4, Libya site in the red-green-blue (RGB) region was under 3%, whereas in the NIR band, the TOA reflectance of KOMPSAT-3A was lower than the that of Landsat-8 due to the difference in the band passes of two sensors. The KOMPSAT-3Aensor includes a band pass near 940 nm that can be strongly absorbed by water vapor and therefore displayed low reflectance. Toovercome this, we need to undertake a detailed analysis using rescale methods, such as the spectral bandwidth adjustment factor.

  18. Surface energy fluctuation effects in single crystals of DNA-functionalized nanoparticles

    NASA Astrophysics Data System (ADS)

    Li, Ting I. N. G.; Olvera de la Cruz, Monica

    2015-12-01

    Surface energy is a fundamental material property that determines important functions such as catalytic, sensing, and imaging properties. Over the past century, various experimental studies and models including the broken bond theory and Wulff construction have been developed to analyze surface free energies. However, it remains a challenge to measure or predict thermal fluctuation effects on surface energies. In particular, crystals of functionalized building blocks, such as self-assembling proteins and DNA-functionalized nanoparticles, assembled via the specific surface interactions of the building blocks, are highly sensitive to thermal fluctuations. In the case of DNA-functionalized nanoparticles, it has been shown that the crystals are formed as a result of thermally active hybridizations. We show here that the surface energy along different planes can be obtained from the ratio of hybridization events. The surface energy fluctuations in these systems are shown to bear a nearly linear correlation with the fluctuations in DNA hybridization events in the bulk. We further demonstrate that short DNA chains and high DNA loading increase the volume density of the DNA sticky ends. The relationship between thermally active hybridizations and surface energy found here can be used to aid the design of single crystals of functionalized colloids with active surface groups.

  19. Locating all transition states and studying the reaction pathways of potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Westerberg, K. M.; Floudas, C. A.

    1999-05-01

    We propose a new method for calculating all stationary states, including saddle points of all orders, of a potential energy surface based on the αBB deterministic branch and bound global optimization algorithm. This method is based on rigorous optimization methods and offers a theoretical guarantee of enclosing all solutions to the equation ∇V=0. We apply this method to Murrel-Sorbie analytic potential energy surfaces of HCN, HSiN, HBO, and CS2, and to the Empirical Conformational Energy Program for Peptides (ECEPP/3) potential energy surfaces of alanine, alanine dipeptide, and tetra-alanine. For alanine, alanine dipeptide, and tetra-alanine, we proceed to analyze the topography of the potential energy surface by calculating reaction pathways, transition rate matrices, time-evolution of occupation probabilities, and rate disconnectivity graphs.

  20. Validating regional-scale surface energy balance models

    Technology Transfer Automated Retrieval System (TEKTRAN)

    One of the major challenges in developing reliable regional surface flux models is the relative paucity of scale-appropriate validation data. Direct comparisons between coarse-resolution model flux estimates and flux tower data can often be dominated by sub-pixel heterogeneity effects, making it di...

  1. Evaluation of a two source snow-vegetation energy balance model for estimating surface energy fluxes in a rangeland ecosystem

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The utility of a two source snow-vegetation energy balance model for estimating surface energy fluxes is evaluated with field measurements at two sites in a rangeland ecosystem in southwestern Idaho during the winter of 2007: one site dominated by aspen vegetation and the other by sagebrush. Model ...

  2. The role of vegetation change on surface energy partitioning: insights from a global flux monitoring network

    NASA Astrophysics Data System (ADS)

    Stoy, Paul; Juang, Jehn-Yih; Siqueira, Mario; Novick, Kim; Katul, Gabriel

    2010-05-01

    Vegetation contributes to the absorption and partitioning of energy at the Earth's surface and the surface-atmosphere flux of important greenhouse gases. Changes to vegetation alter the surface energy balance and biogeochemical fluxes. Recent publications have stressed the need to quantify both biogeochemical and biogeophysical effects of land cover change on regional and global climate using a combination of observations and models. This presentation focuses on the observational record by synthesizing surface-atmosphere radiation balance characteristics - including surface albedo and the fluxes of latent and sensible heat - across global ecosystems in the FLUXNET database. We present characteristic seasonal courses of energy balance components across globally distributed ecosystems and demonstrate the impacts of vegetation change on the surface energy balance. We then perform a perturbation analysis on the energy balance equation to quantify the effects of land cover change on surface radiometric and aerodynamic temperatures in paired eddy covariance towers across the globe. Results emphasize the importance of evapotranspiritive cooling in addition to alterations in albedo on surface temperature change. For example, in the Duke Forest experiment, increases in albedo during a shift from abandoned field to pine or hardwood forest warmed the surface by ca. 1° C on an annual basis, but enhanced evapotranspiration cooled the surface by ca. 2 to 3° C such that reforestation induced a net surface cooling. Results using a general methodology agreed with previous results (Juang et al., 2007, Geophysical Research Letters, L21408). Global modeling exercises may underemphasize the role of evaporative cooling versus that of albedo in surface energy balance studies.

  3. Absolute spectrum and charge ratio of cosmic ray muons in the energy region from 0.2 GeV to 100 GeV at 600 m above sea level

    NASA Technical Reports Server (NTRS)

    De Pascale, M. P.; Morselli, A.; Picozza, P.; Golden, R. L.; Grimani, C.; Kimbell, B. L.; Stephens, S. A.; Stochaj, S. J.; Webber, W. R.; Basini, G.

    1993-01-01

    We have determined the momentum spectrum and charge ratio of muons in the region from 250 MeV/c to 100 GeV/c using a superconducting magnetic spectrometer. The absolute differential spectrum of muons obtained in this experiment at 600 m above sea level is in good agreement with the previous measurements at sea level. The differential spectrum can be represented by a power law with a varying index, which is consistent with zero below 450 MeV/c and steepens to a value of -2.7 +/- 0.1 between 20 and 100 GeV/c. The integral f1ux of muons measured in this experiment span a very large range of momentum and is in excellent agreement with the earlier results. The positive to negative muon ratio appears to be constant in the entire momentum range covered in this experiment within the errors and the mean value is 1.220 +/- 0.044. The absolute momentum spectrum and the charge ratio measured in this experiment are also consistent with the theoretical expectations. This is the only experiment which covers a wide range of nearly three decades in momentum from a very low momentum.

  4. Permutation invariant polynomial neural network approach to fitting potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Jiang, Bin; Guo, Hua

    2013-08-01

    A simple, general, and rigorous scheme for adapting permutation symmetry in molecular systems is proposed and tested for fitting global potential energy surfaces using neural networks (NNs). The symmetry adaptation is realized by using low-order permutation invariant polynomials (PIPs) as inputs for the NNs. This so-called PIP-NN approach is applied to the H + H2 and Cl + H2 systems and the analytical potential energy surfaces for these two systems were accurately reproduced by PIP-NN. The accuracy of the NN potential energy surfaces was confirmed by quantum scattering calculations.

  5. High energy ion irradiation induced surface patterning on a SiO2 glass substrate

    NASA Astrophysics Data System (ADS)

    Srivastava, S. K.; Ganesan, K.; Gangopadhyay, P.; Panigrahi, B. K.; Nair, K. G. M.; Tyagi, A. K.

    2014-11-01

    Experimental results about formation of self-organized surface patterns on a silica glass substrate due to irradiations with high energy Au ions at various angles of incidences have been reported in this paper. Pattern formations are found to vary significantly from theoretical predictions. Orientation, growth of ripples and ripple characteristics observed here do not conform to established results of low energy heavy-ion irradiation studies. High energy Au ion-induced effects (e.g., surface stress, mass redistribution and surface current) have been suitably invoked to explain observed phenomena.

  6. Jasminum flexile flower absolute from India--a detailed comparison with three other jasmine absolutes.

    PubMed

    Braun, Norbert A; Kohlenberg, Birgit; Sim, Sherina; Meier, Manfred; Hammerschmidt, Franz-Josef

    2009-09-01

    Jasminum flexile flower absolute from the south of India and the corresponding vacuum headspace (VHS) sample of the absolute were analyzed using GC and GC-MS. Three other commercially available Indian jasmine absolutes from the species: J. sambac, J. officinale subsp. grandiflorum, and J. auriculatum and the respective VHS samples were used for comparison purposes. One hundred and twenty-one compounds were characterized in J. flexile flower absolute, with methyl linolate, benzyl salicylate, benzyl benzoate, (2E,6E)-farnesol, and benzyl acetate as the main constituents. A detailed olfactory evaluation was also performed. PMID:19831037

  7. The effect of simple to sophisticated surface processes on the surface energy and hydrologic budgets of a general circulation model

    SciTech Connect

    Meyer, M.K.

    1991-06-01

    Using the Community Climate Model (CCM) of the National Center for Atmospheric Research (NCAR), comparisons have been made of three multi-three simulations in which there is a varying degree of complexity in the land surface parameterization but the model version and prescribed sea surface temperatures are the same. The land surface parameterizations employed are a simple prescription of soil moisture (based on surface type), a 15 cm bucket-type soil moisture and Biosphere-Atmosphere Transfer Scheme (BATS) (which, for the version used, simulates a vegetative canopy and two soil layers). This study has shown that the treatment of the surface in a general circulation model (GCM) can effect the surface energy and hydrologic budgets. Both a simple bucket and more sophisticated parameterization (BATS) led to generally drier conditions over land in the summer hemisphere. These drier conditions were noted with a decrease in precipitation and latent heat flux. With the BATS simulation, the decreased latent heat flux over land was accompanied by a strong increase in sensible heat flux due to an increase in net radiation. With the BATS simulation it is difficult to discern if the changes are due to more detailed treatment to the surface or the inclusion of a diurnal cycle. 8 refs., 5 figs.

  8. Electronic energy transfer from molecules to metal and semiconductor surfaces, and chemisorption-induced changes in optical response of the nickel (111) surface

    SciTech Connect

    Whitmore, P.M.

    1982-10-01

    The evolution of molecular excited states near solid surfaces is investigated. The mechanisms through which energy is transferred to the surface are described within a classical image dipole picture of the interaction. More sophisticated models for the dielectric response of the solid surface add important new decay channels for the energy dissipation. The predictions and applicability of three of these refined theories are discussed.

  9. Band energy control of molybdenum oxide by surface hydration

    SciTech Connect

    Butler, Keith T. Walsh, Aron; Crespo-Otero, Rachel; Buckeridge, John; Scanlon, David O.; Bovill, Edward; Lidzey, David

    2015-12-07

    The application of oxide buffer layers for improved carrier extraction is ubiquitous in organic electronics. However, the performance is highly susceptible to processing conditions. Notably, the interface stability and electronic structure is extremely sensitive to the uptake of ambient water. In this study we use density functional theory calculations to asses the effects of adsorbed water on the electronic structure of MoO{sub x}, in the context of polymer-fullerene solar cells based on PCDTBT. We obtain excellent agreement with experimental values of the ionization potential for pristine MoO{sub 3} (010). We find that IP and EA values can vary by as much as 2.5 eV depending on the oxidation state of the surface and that adsorbed water can either increase or decrease the IP and EA depending on the concentration of surface water.

  10. Energy storage considerations for a robotic Mars surface sampler

    NASA Technical Reports Server (NTRS)

    O'Donnell, Patricia M.; Cataldo, Robert L.; Gonzalez-Sanabria, Olga D.

    1989-01-01

    A Mars Rover capable of obtaining surface samples will need a power system for motive power and to power scientific instrumentation. Several different power systems are considered in this paper along with a discussion of the location options. The weight and volume advantages of the different systems are described for a particular power profile. The conclusions are that a Mars Rover Sample Return Mission and Extended Mission can be accomplished utilizing photovoltaics and electrochemical storage.

  11. Energy storage considerations for a robotic Mars surface sampler

    NASA Technical Reports Server (NTRS)

    Odonnell, Patricia M.; Cataldo, Robert L.; Gonzalez-Sanabria, Olga D.

    1988-01-01

    A Mars Rover capable of obtaining surface samples will need a power system for motive power and to power scientific instrumentation. Several different power systems are considered along with a discussion of the location options. The weight and volume advantages of the different systems are described for a particular power profile. The conclusions are that a Mars Rover Sample Return Mission and Extended Mission can be accomplished utilizing photovoltaics and electrochemical storage.

  12. Energy Landscape of Water and Ethanol on Silica Surfaces

    SciTech Connect

    Wu, Di; Guo, Xiaofeng; Sun, Hui; Navrotsky, Alexandra

    2015-06-26

    Fundamental understanding of small molecule–silica surface interactions at their interfaces is essential for the scientific, technological, and medical communities. We report direct enthalpy of adsorption (Δhads) measurements for ethanol and water vapor on porous silica glass (CPG-10), in both hydroxylated and dehydroxylated (hydrophobic) forms. Results suggest a spectrum of energetics as a function of coverage, stepwise for ethanol but continuous for water. The zero-coverage enthalpy of adsorption for hydroxylated silica shows the most exothermic enthalpies for both water (-72.7 ± 3.1 kJ/mol water) and ethanol (-78.0 ± 1.9 kJ/mol ethanol). The water adsorption enthalpy becomes less exothermic gradually until reaching its only plateau (-20.7 ± 2.2 kJ/mol water) reflecting water clustering on a largely hydrophobic surface, while the enthalpy of ethanol adsorption profile presents two well separated plateaus, corresponding to strong chemisorption of ethanol on adsorbate-free silica surface (-66.4 ± 4.8 kJ/mol ethanol), and weak physisorption of ethanol on ethanol covered silica (-4.0 ± 1.6 kJ/mol ethanol). On the other hand, dehydroxylation leads to missing water–silica interactions, whereas the number of ethanol binding sites is not impacted. The isotherms and partial molar properties of adsorption suggest that water may only bind strongly onto the silanols (which are a minor species on silica glass), whereas ethanol can interact strongly with both silanols and the hydrophobic areas of the silica surface.

  13. Energy Landscape of Water and Ethanol on Silica Surfaces

    DOE PAGESBeta

    Wu, Di; Guo, Xiaofeng; Sun, Hui; Navrotsky, Alexandra

    2015-06-26

    Fundamental understanding of small molecule–silica surface interactions at their interfaces is essential for the scientific, technological, and medical communities. We report direct enthalpy of adsorption (Δhads) measurements for ethanol and water vapor on porous silica glass (CPG-10), in both hydroxylated and dehydroxylated (hydrophobic) forms. Results suggest a spectrum of energetics as a function of coverage, stepwise for ethanol but continuous for water. The zero-coverage enthalpy of adsorption for hydroxylated silica shows the most exothermic enthalpies for both water (-72.7 ± 3.1 kJ/mol water) and ethanol (-78.0 ± 1.9 kJ/mol ethanol). The water adsorption enthalpy becomes less exothermic gradually until reachingmore » its only plateau (-20.7 ± 2.2 kJ/mol water) reflecting water clustering on a largely hydrophobic surface, while the enthalpy of ethanol adsorption profile presents two well separated plateaus, corresponding to strong chemisorption of ethanol on adsorbate-free silica surface (-66.4 ± 4.8 kJ/mol ethanol), and weak physisorption of ethanol on ethanol covered silica (-4.0 ± 1.6 kJ/mol ethanol). On the other hand, dehydroxylation leads to missing water–silica interactions, whereas the number of ethanol binding sites is not impacted. The isotherms and partial molar properties of adsorption suggest that water may only bind strongly onto the silanols (which are a minor species on silica glass), whereas ethanol can interact strongly with both silanols and the hydrophobic areas of the silica surface.« less

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

    NASA Technical Reports Server (NTRS)

    Librecht, K. G.

    1979-01-01

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

  15. Fine powder flow under humid environmental conditions from the perspective of surface energy.

    PubMed

    Karde, Vikram; Ghoroi, Chinmay

    2015-05-15

    The influence of humidity on surface energetics and flow behavior of fine pharmaceutical powders was investigated. Amorphous and crystalline fine powders with hydrophilic (Corn starch and Avicel PH105) and hydrophobic (ibuprofen) nature were considered for this study. The surface energy was determined using surface energy analyzer and flow behavior was measured in terms of unconfined yield stress (UYS) using a shear tester. The study showed that unlike hydrophobic ibuprofen powder, surface energy and flow of hydrophilic excipient powders were affected by relative humidity (RH). The Lifshitz-van der Waals dispersive (γ(LW)) component of surface energy barely changed with varying RH for all pharmaceutical powders. For hydrophilic excipients, the specific component of surface energy (γ(SP)) was found to increase with increasing RH. Furthermore, for these excipients, flow deterioration at elevated RH was observed due to increased capillary bridge formation. Detailed analysis showed that γ(SP) component of surface energy can be an effective indicator for flow behavior of fine powders under varying humid conditions. The present study also brought out the existence of different regimes of probable interparticle forces which dictate the bulk flow behavior of fine hydrophilic powder under humid conditions. PMID:25772418

  16. Effect of mechanical denaturation on surface free energy of protein powders.

    PubMed

    Mohammad, Mohammad Amin; Grimsey, Ian M; Forbes, Robert T; Blagbrough, Ian S; Conway, Barbara R

    2016-10-01

    Globular proteins are important both as therapeutic agents and excipients. However, their fragile native conformations can be denatured during pharmaceutical processing, which leads to modification of the surface energy of their powders and hence their performance. Lyophilized powders of hen egg-white lysozyme and β-galactosidase from Aspergillus oryzae were used as models to study the effects of mechanical denaturation on the surface energies of basic and acidic protein powders, respectively. Their mechanical denaturation upon milling was confirmed by the absence of their thermal unfolding transition phases and by the changes in their secondary and tertiary structures. Inverse gas chromatography detected differences between both unprocessed protein powders and the changes induced by their mechanical denaturation. The surfaces of the acidic and basic protein powders were relatively basic, however the surface acidity of β-galactosidase was higher than that of lysozyme. Also, the surface of β-galactosidase powder had a higher dispersive energy compared to lysozyme. The mechanical denaturation decreased the dispersive energy and the basicity of the surfaces of both protein powders. The amino acid composition and molecular conformation of the proteins explained the surface energy data measured by inverse gas chromatography. The biological activity of mechanically denatured protein powders can either be reversible (lysozyme) or irreversible (β-galactosidase) upon hydration. Our surface data can be exploited to understand and predict the performance of protein powders within pharmaceutical dosage forms. PMID:27434157

  17. Quantum ricochets: surface capture, release and energy loss of fast ions hitting a polar surface at grazing incidence

    NASA Astrophysics Data System (ADS)

    Lucas, A. A.; Sunjic, M.; Benedek, G.; Echenique, P. M.

    2014-06-01

    A diffraction mechanism is proposed for the capture, multiple bouncing and final escape of a fast ion (keV) impinging on the surface of a polarizable material at grazing incidence. Capture and escape are effected by elastic quantum diffraction consisting of the exchange of a parallel surface wave vector G = 2π/a between the ion parallel momentum and the surface periodic potential of period a. Diffraction-assisted capture becomes possible for glancing angles Φ smaller than a critical value given by Φ c2 ≈ 2λ/a-|V im|/E, where E is the kinetic energy of the ion, λ = h/Mv its de Broglie wavelength and V im its average electronic image potential at the distance from the surface where diffraction takes place. For Φ < Φ c, the ion can fall into a selected capture state in the quasi-continuous spectrum of its image potential and execute one or several ricochets before being released by the time reversed diffraction process. The capture, ricochet and escape are accompanied by a large, periodic energy loss of several tens of eV in the forward motion caused by the coherent emission of a giant number of quanta ħω of Fuchs-Kliewer surface phonons characteristic of the polar material. An analytical calculation of the energy loss spectrum, based on the proposed diffraction process and using a model ion-phonon coupling developed earlier (Lucas et al 2013 J. Phys.: Condens. Matter 25 355009), is presented, which fully explains the experimental spectrum of Villette et al (2000 Phys. Rev. Lett. 85 3137) for Ne+ ions ricocheting on a LiF(001) surface.

  18. Absolute calibration for a broad range single shot electron spectrometer

    SciTech Connect

    Glinec, Y.; Faure, J.; Guemnie-Tafo, A.; Malka, V.; Monard, H.; Larbre, J. P.; De Waele, V.; Marignier, J. L.; Mostafavi, M.

    2006-10-15

    This article gives a detailed description of a single shot electron spectrometer which was used to characterize electron beams produced by laser-plasma interaction. Contrary to conventional electron sources, electron beams from laser-plasma accelerators can produce a broad range of energies. Therefore, diagnosing these electron spectra requires specific attention and experimental development. Here, we provide an absolute calibration of the Lanex Kodak Fine screen on a laser-triggered radio frequency picosecond electron accelerator. The efficiency of scintillating screens irradiated by electron beams has never been investigated so far. This absolute calibration is then compared to charge measurements from an integrating current transformer for quasimonoenergetic electron spectra from laser-plasma interaction.

  19. From Hubble's Next Generation Spectral Library (NGSL) to Absolute Fluxes

    NASA Astrophysics Data System (ADS)

    Heap, S. R.; Lindler, D.

    2016-05-01

    Hubble's Next Generation Spectral Library (NGSL) consists of R˜1000 spectra of 374 stars of assorted temperature, gravity, and metallicity. Each spectrum covers the wavelength range, 0.18–1.03 μ. The library can be viewed and/or downloaded from the website, http://archive.stsci.edu/prepds/stisngsl/. Stars in the NGSL are now being used as absolute flux standards at ground-based observatories. However, the uncertainty in the absolute flux is about 2%, which does not meet the requirements of dark-energy surveys. We have therefore developed an observing procedure, data-reduction procedure, and correction algorithms that should yield fluxes with uncertainties less than 1%.

  20. Absolute calibration for a broad range single shot electron spectrometer

    NASA Astrophysics Data System (ADS)

    Glinec, Y.; Faure, J.; Guemnie-Tafo, A.; Malka, V.; Monard, H.; Larbre, J. P.; De Waele, V.; Marignier, J. L.; Mostafavi, M.

    2006-10-01

    This article gives a detailed description of a single shot electron spectrometer which was used to characterize electron beams produced by laser-plasma interaction. Contrary to conventional electron sources, electron beams from laser-plasma accelerators can produce a broad range of energies. Therefore, diagnosing these electron spectra requires specific attention and experimental development. Here, we provide an absolute calibration of the Lanex Kodak Fine screen on a laser-triggered radio frequency picosecond electron accelerator. The efficiency of scintillating screens irradiated by electron beams has never been investigated so far. This absolute calibration is then compared to charge measurements from an integrating current transformer for quasimonoenergetic electron spectra from laser-plasma interaction.

  1. Universal Cosmic Absolute and Modern Science

    NASA Astrophysics Data System (ADS)

    Kostro, Ludwik

    The official Sciences, especially all natural sciences, respect in their researches the principle of methodic naturalism i.e. they consider all phenomena as entirely natural and therefore in their scientific explanations they do never adduce or cite supernatural entities and forces. The purpose of this paper is to show that Modern Science has its own self-existent, self-acting, and self-sufficient Natural All-in Being or Omni-Being i.e. the entire Nature as a Whole that justifies the scientific methodic naturalism. Since this Natural All-in Being is one and only It should be considered as the own scientifically justified Natural Absolute of Science and should be called, in my opinion, the Universal Cosmic Absolute of Modern Science. It will be also shown that the Universal Cosmic Absolute is ontologically enormously stratified and is in its ultimate i.e. in its most fundamental stratum trans-reistic and trans-personal. It means that in its basic stratum. It is neither a Thing or a Person although It contains in Itself all things and persons with all other sentient and conscious individuals as well, On the turn of the 20th century the Science has begun to look for a theory of everything, for a final theory, for a master theory. In my opinion the natural Universal Cosmic Absolute will constitute in such a theory the radical all penetrating Ultimate Basic Reality and will substitute step by step the traditional supernatural personal Absolute.

  2. Absolute Quantification of Human Liver Phosphorus-Containing Metabolites In Vivo Using an Inhomogeneous Spoiling Magnetic Field Gradient

    PubMed Central

    Bashir, Adil; Gropler, Robert; Ackerman, Joseph

    2015-01-01

    Purpose Absolute concentrations of high-energy phosphorus (31P) metabolites in liver provide more important insight into physiologic status of liver disease compared to resonance integral ratios. A simple method for measuring absolute concentrations of 31P metabolites in human liver is described. The approach uses surface spoiling inhomogeneous magnetic field gradient to select signal from liver tissue. The technique avoids issues caused by respiratory motion, chemical shift dispersion associated with linear magnetic field gradients, and increased tissue heat deposition due to radiofrequency absorption, especially at high field strength. Methods A method to localize signal from liver was demonstrated using superficial and highly non-uniform magnetic field gradients, which eliminate signal(s) from surface tissue(s) located between the liver and RF coil. A double standard method was implemented to determine absolute 31P metabolite concentrations in vivo. 8 healthy individuals were examined in a 3 T MR scanner. Results Concentrations of metabolites measured in eight healthy individuals are: γ-adenosine triphosphate (ATP) = 2.44 ± 0.21 (mean ± sd) mmol/l of wet tissue volume, α-ATP = 3.2 ± 0.63 mmol/l, β-ATP = 2.98 ± 0.45 mmol/l, inorganic phosphates (Pi) = 1.87 ± 0.25 mmol/l, phosphodiesters (PDE) = 10.62 ± 2.20 mmol/l and phosphomonoesters (PME) = 2.12 ± 0.51 mmol/l. All are in good agreement with literature values. Conclusions The technique offers robust and fast means to localize signal from liver tissue, allows absolute metabolite concentration determination, and avoids problems associated with constant field gradient (linear field variation) localization methods. PMID:26633549

  3. Slope-dependent nuclear-symmetry energy within the effective-surface approximation

    NASA Astrophysics Data System (ADS)

    Blocki, J. P.; Magner, A. G.; Ring, P.

    2015-12-01

    The effective-surface approximation is extended taking into account derivatives of the symmetry-energy density per particle with respect to the mean particle density. The isoscalar and isovector particle densities in this extended effective-surface approximation are derived. The improved expressions of the surface symmetry energy, in particular, its surface tension coefficients in the sharp-edged proton-neutron asymmetric nuclei take into account important gradient terms of the energy density functional. For most Skyrme forces the surface symmetry-energy constants and the corresponding neutron skins and isovector stiffnesses are calculated as functions of the Swiatecki derivative of the nongradient term of the symmetry-energy density per particle with respect to the isoscalar density. Using the analytical isovector surface-energy constants in the framework of the Fermi-liquid droplet model we find energies and sum rules of the isovector giant dipole-resonance structure in a reasonable agreement with the experimental data, and they are compared with other theoretical approaches.

  4. Absolute far-ultraviolet spectrophotometry of hot subluminous stars from Voyager

    SciTech Connect

    Holberg, J.B.; Ali, B.; Carone, T.E.; Polidan, R.S. NASA, Goddard Space Flight Center, Greenbelt, MD )

    1991-07-01

    Observations, obtained with the Voyager ultraviolet spectrometers, are presented of absolute fluxes for two well-known hot subluminous stars: BD + 28 deg 4211, an sdO, and G191 - B2B, a hot DA white dwarf. Complete absolute energy distributions for these two stars, from the Lyman limit at 912 A to 1 micron, are given. For BD + 28 deg 4211, a single power law closely represents the entire observed energy distribution. For G191 - B2B, a pure hydrogen model atmosphere provides an excellent match to the entire absolute energy distribution. Voyager absolute fluxes are discussed in relation to those reported from various sounding rocket experiments, including a recent rocket observation of BD + 28 deg 4211. 43 refs.

  5. Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

    DOE PAGESBeta

    Ayouz, Mehdi; Babikov, Dmitri

    2012-01-01

    New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are addedmore » to the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.« less

  6. The global land surface energy balance and its representation in CMIP5 models

    NASA Astrophysics Data System (ADS)

    Wild, Martin; Folini, Doris; Hakuba, Maria; Schär, Christoph; Seneviratne, Sonia; Kato, Seiji; Rutan, David; Ammann, Christof; Wood, Eric; König-Langlo, Gert

    2015-04-01

    The energy budget over terrestrial surfaces is a key determinant of the land surface climate and governs a variety of physical, chemical and biological surface processes. The purpose of the present study is to establish new reference estimates for the different components of the energy balance over global land surfaces. Thanks to the impressive progress in space-based observation systems in the past decade, we now know the energy exchanges between our planet and the surrounding space with unprecedented accuracy. However, the energy flows at the Earth's surface have not been established with the same accuracy, since they cannot be directly measured from satellites. Accordingly, estimates on the magnitude of the fluxes at terrestrial surfaces largely vary, and latest climate models from the Coupled Model Intercomparison Project Phase 5 (CMIP5) still show significant differences in their simulated energy budgets on a land mean basis, which prevents a consistent simulation of the land surface processes in these models. In the present study we use to the extent possible direct observations of surface radiative fluxes from the Global Energy Balance Archive (GEBA) and the Baseline Surface Radiation Network (BSRN) to better constrain the simulated fluxes over global land surfaces. These model-calculated fluxes stem from the comprehensive set of more than 40 global climate from CMIP5 used in the latest IPCC report AR5. The CMIP5 models overall still show a tendency to overestimate the downward solar and underestimate the downward thermal radiation at terrestrial surfaces, a long standing problem in climate modelling. Based on the direct radiation observations and the bias structure of the CMIP5 models we infer best estimates for the downward solar and thermal radiation averaged over global land surfaces. They amount to 184 Wm-2 and 306 Wm-2, respectively. These values closely agree with the respective quantities independently derived by recent state-of-the-art reanalyses

  7. The surface energy of various biomaterials coated with adhesion molecules used in cell culture.

    PubMed

    Harnett, Elaine M; Alderman, John; Wood, Terri

    2007-03-15

    This study calculates the surface energy of polystyrene tissue culture plastic, silicon, silicon dioxide and indium tin oxide, all of which have applications in tissue culture. The adhesion molecules: collagen, fibronectin, poly-L-ornithine and poly-D-lysine, were coated onto these various surfaces, and the surface energy of the coated substrates calculated. Coating with fibronectin was found to produce a monopolar acidic surface while poly-D-lysine, poly-L-ornithine and collagen coatings were found to produce monopolar basic surfaces. The calculated surface energy components of the coated materials were then used to give a quantitative determination of the magnitude of their hydrophobicity. It was concluded that collagen, polylysine and polyornithine could provide a hydrophobic or hydrophilic surface depending on the underlying substrates they were coated on. The measurement obtained for fibronectin, unlike the other adhesion molecules, was independent of the underlying surface and remained hydrophobic on all substrates tested. Wetting experiments were carried out on the coated substrates, using the tissue culture medium Dulbeccos modified eagles medium, both containing and not containing serum proteins, and saline solution. These liquids that are commonly used in tissue culture, were then used to provide information how these liquids behave on various substrates coated with the adhesion molecules. Results show that fibronectin coated surfaces represent the most phobic surface for all three liquids. The findings of this study can be used in cell manipulation studies and provide a valuable data set for the biomedical and research industries. PMID:17207976

  8. Surface heat flux data from energy balance Bowen ratio systems

    SciTech Connect

    Wesely, M.L.; Cook, D.R.; Coulter, R.L.

    1995-06-01

    The 350 {times} 400 km domain of the Atmospheric Radiation Measurement (ARM) Program`s Clouds and Radiation Testbed (CART) site in the southern Great Plains is equipped with 10 energy balance Bowen ratio (EBBR) stations at grassland sites; they measure the net radiation, ground heat flux, and temperature/humidity differences between 1.0 and 2.0 m heights. The latter differences provide estimates of the geometric Bowen ratio ({beta}), which are used to estimate sensible and latent heat fluxes. This paper addresses the problem that occurs when the value of {beta} is near {minus}1 and to demonstrate the effectiveness of the EBBR stations in collecting energy flux data at the CART site.

  9. The PyPES library of high quality semi-global potential energy surfaces.

    PubMed

    Sibaev, Marat; Crittenden, Deborah L

    2015-11-01

    In this article, we present a Python-based library of high quality semi-global potential energy surfaces for 50 polyatomic molecules with up to six atoms. We anticipate that these surfaces will find widespread application in the testing of new potential energy surface construction algorithms and nuclear ro-vibrational structure theories. To this end, we provide the ability to generate the energy derivatives required for Taylor series expansions to sixth order about any point on the potential energy surface in a range of common coordinate systems, including curvilinear internal, Cartesian, and normal mode coordinates. The PyPES package, along with FORTRAN, C, MATLAB and Mathematica wrappers, is available at http://sourceforge.net/projects/pypes-lib. PMID:26407838

  10. Application of the Priestley-Taylor Approach in a Two-Source Surface Energy Balance Model

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The Priestley-Taylor (PT) approximation for computing evapotranspiration was initially developed for conditions of a horizontally uniform saturated surface, sufficiently extended to obviate any significant advection of energy. Nevertheless, the PT approach has been proven efficient within the frame...

  11. Effect of corrosion rate and surface energy of silver coatings on bacterial adhesion.

    PubMed

    Shao, Wei; Zhao, Q

    2010-03-01

    Many studies suggest a strong antimicrobial activity of silver coatings. The biocidal activity of silver is related to the biologically active silver ion released from silver coatings. However, no studies have been reported on the effect of surface energy of silver coatings on antibacterial performance. In this paper, three silver coatings with various corrosion rates and surface energies were prepared on stainless steel plates using AgNO(3) based electroless plating solutions. The corrosion rate and surface energy of the silver coatings were characterized with CorrTest Electrochemistry Workstation and Dataphysics OCA-20 contact angle analyzer, respectively. The antibacterial performance of the silver coatings was evaluated with Pseudomonas aeruginosa PA01, which frequently causes medical device-associated infections. The experimental results showed that surface energy had significant influence on initial bacterial adhesion at low corrosion rate. The extended DLVO theory was used to explain the bacterial adhesion behavior. PMID:19910169

  12. Semi-infinite jellium: Thermodynamic potential, chemical potential, and surface energy

    NASA Astrophysics Data System (ADS)

    Kostrobij, P. P.; Markovych, B. M.

    2015-08-01

    A general expression for the thermodynamic potential of the model of semi-infinite jellium is obtained. By using this expression, the surface energy for the infinite barrier model is calculated. The behavior of the surface energy and of the chemical potential as functions of the Wigner-Seitz radius and the influence of the Coulomb interaction between electrons on the calculated values is studied. It is shown that taking into account the Coulomb interaction between electrons leads to growth of the surface energy. The surface energy is positive in the entire area of the Wigner-Seitz radius. It is shown that taking into account the Coulomb interaction between electrons leads to a decrease of the chemical potential.

  13. Designing Energy-Efficient Heat Exchangers--Creating Micro-Channels on the Aluminum Fin Surface

    NASA Astrophysics Data System (ADS)

    Brest, Tyler; Eid, Khalid; Sommers, Andrew

    2010-10-01

    In this project, a new method of patterning micro-channels on aluminum and copper surfaces is described for the purpose of using those features to manipulate the surface wettability. The channels will provide preferential drainage paths for droplets to flow from the surface. Photolithography is used for the fabrication of the micro-scale channels and a hydrophobic polymer is used to reduce the surface energy of the aluminum and copper plates. The scope of this project includes applications in the design of Heating, Ventilating, and Air Conditioner (HVAC) systems which would increase their efficiency by reducing the water retention on their surfaces.

  14. The Impact of Different Absolute Solar Irradiance Values on Current Climate Model Simulations

    NASA Technical Reports Server (NTRS)

    Rind, David H.; Lean, Judith L.; Jonas, Jeffrey

    2014-01-01

    Simulations of the preindustrial and doubled CO2 climates are made with the GISS Global Climate Middle Atmosphere Model 3 using two different estimates of the absolute solar irradiance value: a higher value measured by solar radiometers in the 1990s and a lower value measured recently by the Solar Radiation and Climate Experiment. Each of the model simulations is adjusted to achieve global energy balance; without this adjustment the difference in irradiance produces a global temperature change of 0.48C, comparable to the cooling estimated for the Maunder Minimum. The results indicate that by altering cloud cover the model properly compensates for the different absolute solar irradiance values on a global level when simulating both preindustrial and doubled CO2 climates. On a regional level, the preindustrial climate simulations and the patterns of change with doubled CO2 concentrations are again remarkably similar, but there are some differences. Using a higher absolute solar irradiance value and the requisite cloud cover affects the model's depictions of high-latitude surface air temperature, sea level pressure, and stratospheric ozone, as well as tropical precipitation. In the climate change experiments it leads to an underestimation of North Atlantic warming, reduced precipitation in the tropical western Pacific, and smaller total ozone growth at high northern latitudes. Although significant, these differences are typically modest compared with the magnitude of the regional changes expected for doubled greenhouse gas concentrations. Nevertheless, the model simulations demonstrate that achieving the highest possible fidelity when simulating regional climate change requires that climate models use as input the most accurate (lower) solar irradiance value.

  15. Surface energy and wettability of van der Waals structures

    NASA Astrophysics Data System (ADS)

    Annamalai, Meenakshi; Gopinadhan, Kalon; Han, Sang A.; Saha, Surajit; Park, Hye Jeong; Cho, Eun Bi; Kumar, Brijesh; Patra, Abhijeet; Kim, Sang-Woo; Venkatesan, T.

    2016-03-01

    The wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces; however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In this paper, we report the wetting behaviour of vdW heterostructures which include chemical vapor deposition (CVD) grown graphene, molybdenum disulfide (MoS2) and tungsten disulfide (WS2) on few layers of hexagon boron nitride (h-BN) and SiO2/Si. Our study clearly shows that while this class of two-dimensional materials are not completely wetting transparent, there seems to be a significant amount of influence on their wetting properties by the underlying substrate due to dominant vdW forces. Contact angle measurements indicate that graphene and graphene-like layered transitional metal dichalcogenides invariably have intrinsically dispersive surfaces with a dominating London-vdW force-mediated wettability.The wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces; however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In this paper, we report the wetting behaviour of vdW heterostructures which include chemical vapor deposition (CVD) grown graphene, molybdenum disulfide (MoS2) and tungsten disulfide (WS2) on few layers of hexagon boron nitride (h-BN) and SiO2/Si. Our study clearly shows that while this class of two-dimensional materials are not completely wetting transparent, there seems to be a significant amount of influence on their wetting properties by the underlying substrate due to dominant vdW forces. Contact angle measurements indicate that graphene and graphene-like layered transitional metal dichalcogenides invariably have intrinsically dispersive surfaces with a dominating London-vdW force-mediated wettability. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06705

  16. Absolute isotopic abundances of TI in meteorites

    NASA Astrophysics Data System (ADS)

    Niederer, F. R.; Papanastassiou, D. A.; Wasserburg, G. J.

    1985-03-01

    The absolute isotope abundance of Ti has been determined in Ca-Al-rich inclusions from the Allende and Leoville meteorites and in samples of whole meteorites. The absolute Ti isotope abundances differ by a significant mass dependent isotope fractionation transformation from the previously reported abundances, which were normalized for fractionation using 46Ti/48Ti. Therefore, the absolute compositions define distinct nucleosynthetic components from those previously identified or reflect the existence of significant mass dependent isotope fractionation in nature. The authors provide a general formalism for determining the possible isotope compositions of the exotic Ti from the measured composition, for different values of isotope fractionation in nature and for different mixing ratios of the exotic and normal components.

  17. Molecular iodine absolute frequencies. Final report

    SciTech Connect

    Sansonetti, C.J.

    1990-06-25

    Fifty specified lines of {sup 127}I{sub 2} were studied by Doppler-free frequency modulation spectroscopy. For each line the classification of the molecular transition was determined, hyperfine components were identified, and one well-resolved component was selected for precise determination of its absolute frequency. In 3 cases, a nearby alternate line was selected for measurement because no well-resolved component was found for the specified line. Absolute frequency determinations were made with an estimated uncertainty of 1.1 MHz by locking a dye laser to the selected hyperfine component and measuring its wave number with a high-precision Fabry-Perot wavemeter. For each line results of the absolute measurement, the line classification, and a Doppler-free spectrum are given.

  18. Stimulus probability effects in absolute identification.

    PubMed

    Kent, Christopher; Lamberts, Koen

    2016-05-01

    This study investigated the effect of stimulus presentation probability on accuracy and response times in an absolute identification task. Three schedules of presentation were used to investigate the interaction between presentation probability and stimulus position within the set. Data from individual participants indicated strong effects of presentation probability on both proportion correct and response times. The effects were moderated by the ubiquitous stimulus position effect. The accuracy and response time data were predicted by an exemplar-based model of perceptual cognition (Kent & Lamberts, 2005). The bow in discriminability was also attenuated when presentation probability for middle items was relatively high, an effect that will constrain future model development. The study provides evidence for item-specific learning in absolute identification. Implications for other theories of absolute identification are discussed. (PsycINFO Database Record PMID:26478959

  19. Absolute calibration in vivo measurement systems

    SciTech Connect

    Kruchten, D.A.; Hickman, D.P.

    1991-02-01

    Lawrence Livermore National Laboratory (LLNL) is currently investigating a new method for obtaining absolute calibration factors for radiation measurement systems used to measure internally deposited radionuclides in vivo. Absolute calibration of in vivo measurement systems will eliminate the need to generate a series of human surrogate structures (i.e., phantoms) for calibrating in vivo measurement systems. The absolute calibration of in vivo measurement systems utilizes magnetic resonance imaging (MRI) to define physiological structure, size, and composition. The MRI image provides a digitized representation of the physiological structure, which allows for any mathematical distribution of radionuclides within the body. Using Monte Carlo transport codes, the emission spectrum from the body is predicted. The in vivo measurement equipment is calibrated using the Monte Carlo code and adjusting for the intrinsic properties of the detection system. The calibration factors are verified using measurements of existing phantoms and previously obtained measurements of human volunteers. 8 refs.

  20. Intermolecular potential energy surface and thermophysical properties of ethylene oxide

    SciTech Connect

    Crusius, Johann-Philipp Hassel, Egon; Hellmann, Robert; Bich, Eckard

    2014-10-28

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C{sub 2}H{sub 4}O) molecules was determined from high-level quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the MP2 and CCSD(T) levels of theory was utilized to determine interaction energies for 10178 configurations of two molecules. An analytical site-site potential function with 19 sites per ethylene oxide molecule was fitted to the interaction energies and fine tuned to agree with data for the second acoustic virial coefficient from accurate speed of sound measurements. The PES was validated by computing the second virial coefficient, shear viscosity, and thermal conductivity. The values of these properties are substantiated by the best experimental data as they tend to fall within the uncertainty intervals and also obey the experimental temperature functions, except for viscosity, where experimental data are insufficient. Due to the lack of reliable data, especially for the transport properties, our calculated values are currently the most accurate estimates for these properties of ethylene oxide.