Ultrasoft Electronics for Hyperelastic Strain, Pressure, and Direct Curvature Sensing

NASA Astrophysics Data System (ADS)

Majidi, Carmel; Kramer, Rebecca; Wood, Robert

2011-03-01

Progress in soft robotics, wearable computing, and programmable matter demands a new class of ultrasoft electronics for tactile control, contact detection, and deformation mapping. This next generation of sensors will remain electrically functional under extreme deformation without influencing the natural mechanics of the host system. Ultrasoft strain and pressure sensing has previously been demonstrated with elastomer sheets (eg. PDMS, silicone rubber) embedded with microchannels of conductive liquid (mercury, eGaIn). Building on these efforts, we introduce a novel method for direct curvature sensing that registers the location and intensity of surface curvature. An elastomer sheet is embedded with micropatterned cavities and microchannels of conductive liquid. Bending the elastomer or placing it on a curved surface leads to a change in channel cross-section and a corresponding change in its electrical resistance. In contrast to conventional methods of curvature sensing, this approach does not depend on semi-rigid components or differential strain measurement. Direct curvature sensing completes the portfolio of sensing elements required to completely map hyperelastic deformation for future soft robotics and computing. NSF MRSEC DMR-0820484.

Pseudopotentials for quantum Monte Carlo studies of transition metal oxides

DOE PAGES

Krogel, Jaron T.; Santana Palacio, Juan A.; Reboredo, Fernando A.

2016-02-22

Quantum Monte Carlo (QMC) calculations of transition metal oxides are partially limited by the availability of high-quality pseudopotentials that are both accurate in QMC and compatible with major plane-wave electronic structure codes. We have generated a set of neon-core pseudopotentials with small cutoff radii for the early transition metal elements Sc to Zn within the local density approximation of density functional theory. The pseudopotentials have been directly tested for accuracy within QMC by calculating the first through fourth ionization potentials of the isolated transition metal (M) atoms and the binding curve of each M-O dimer. We find the ionization potentialsmore » to be accurate to 0.16(1) eV, on average, relative to experiment. The equilibrium bond lengths of the dimers are within 0.5(1)% of experimental values, on average, and the binding energies are also typically accurate to 0.18(3) eV. The level of accuracy we find for atoms and dimers is comparable to what has recently been observed for bulk metals and oxides using the same pseudopotentials. Our QMC pseudopotential results compare well with the findings of previous QMC studies and benchmark quantum chemical calculations.« less

Chemically defined, ultrasoft PDMS elastomers with selectable elasticity for mechanobiology

PubMed Central

Heinrichs, Viktor; Dieluweit, Sabine; Stellbrink, Jörg; Pyckhout-Hintzen, Wim; Hersch, Nils; Richter, Dieter

2018-01-01

Living animal cells are strongly influenced by the mechanical properties of their environment. To model physiological conditions ultrasoft cell culture substrates, in some instances with elasticity (Young's modulus) of only 1 kPa, are mandatory. Due to their long shelf life PDMS-based elastomers are a popular choice. However, uncertainty about additives in commercial formulations and difficulties to reach very soft materials limit their use. Here, we produced silicone elastomers from few, chemically defined and commercially available substances. Elastomers exhibited elasticities in the range from 1 kPa to 55 kPa. In detail, a high molecular weight (155 kg/mol), vinyl-terminated linear silicone was crosslinked with a multifunctional (f = 51) crosslinker (a copolymer of dimethyl siloxane and hydrosilane) by a platinum catalyst. The following different strategies towards ultrasoft materials were explored: sparse crosslinking, swelling with inert silicone polymers, and, finally, deliberate introduction of dangling ends into the network (inhibition). Rheological experiments with very low frequencies led to precise viscoelastic characterizations. All strategies enabled tuning of stiffness with the lowest stiffness of ~1 kPa reached by inhibition. This system was also most practical to use. Biocompatibility of materials was tested using primary cortical neurons from rats. Even after several days of cultivation no adverse effects were found. PMID:29624610

Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations.

PubMed

Burkatzki, M; Filippi, Claudia; Dolg, M

2008-10-28

We extend our recently published set of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials by the 3d-transition metal elements, scandium through zinc. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The pseudopotentials and the accompanying basis sets (VnZ with n=T,Q) are given in standard Gaussian representation and their parameter sets are presented. Coupled cluster, configuration interaction, and QMC studies are carried out for the scandium and titanium atoms and their oxides, demonstrating the good performance of the pseudopotentials. Even though the choice of pseudopotential form is motivated by QMC, these pseudopotentials can also be employed in other quantum chemical approaches.

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo

DOE PAGES

Kent, Paul R.; Krogel, Jaron T.

2017-06-22

Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energymore » and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+/4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Finally, our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.« less

Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo

DOE PAGES

Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A.

2017-07-10

The necessarily approximate evaluation of non-local pseudopotentials in diffusion Monte Carlo (DMC) introduces localization errors. In this paper, we estimate these errors for two families of non-local pseudopotentials for the first-row transition metal atoms Sc–Zn using an extrapolation scheme and multideterminant wavefunctions. Sensitivities of the error in the DMC energies to the Jastrow factor are used to estimate the quality of two sets of pseudopotentials with respect to locality error reduction. The locality approximation and T-moves scheme are also compared for accuracy of total energies. After estimating the removal of the locality and T-moves errors, we present the range ofmore » fixed-node energies between a single determinant description and a full valence multideterminant complete active space expansion. The results for these pseudopotentials agree with previous findings that the locality approximation is less sensitive to changes in the Jastrow than T-moves yielding more accurate total energies, however not necessarily more accurate energy differences. For both the locality approximation and T-moves, we find decreasing Jastrow sensitivity moving left to right across the series Sc–Zn. The recently generated pseudopotentials of Krogel et al. reduce the magnitude of the locality error compared with the pseudopotentials of Burkatzki et al. by an average estimated 40% using the locality approximation. The estimated locality error is equivalent for both sets of pseudopotentials when T-moves is used. Finally, for the Sc–Zn atomic series with these pseudopotentials, and using up to three-body Jastrow factors, our results suggest that the fixed-node error is dominant over the locality error when a single determinant is used.« less

Crystal-to-Crystal Transition of Ultrasoft Colloids under Shear

NASA Astrophysics Data System (ADS)

Ruiz-Franco, J.; Marakis, J.; Gnan, N.; Kohlbrecher, J.; Gauthier, M.; Lettinga, M. P.; Vlassopoulos, D.; Zaccarelli, E.

2018-02-01

Ultrasoft colloids typically do not spontaneously crystallize, but rather vitrify, at high concentrations. Combining in situ rheo-small-angle-neutron-scattering experiments and numerical simulations we show that shear facilitates crystallization of colloidal star polymers in the vicinity of their glass transition. With increasing shear rate well beyond rheological yielding, a transition is found from an initial bcc-dominated structure to an fcc-dominated one. This crystal-to-crystal transition is not accompanied by intermediate melting but occurs via a sudden reorganization of the crystal structure. Our results provide a new avenue to tailor colloidal crystallization and the crystal-to-crystal transition at the molecular level by coupling softness and shear.

The PSML format and library for norm-conserving pseudopotential data curation and interoperability

NASA Astrophysics Data System (ADS)

García, Alberto; Verstraete, Matthieu J.; Pouillon, Yann; Junquera, Javier

2018-06-01

Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data hinder their interoperability and make it difficult to compare their results. At the same time, existing formats lack provenance data, which makes it difficult to track and document computational workflows. To address these problems, we first propose a file format (PSML) that maps the basic concepts of the norm-conserving pseudopotential domain in a flexible form and supports the inclusion of provenance information and other important metadata. Second, we provide a software library (libPSML) that can be used by electronic structure codes to transparently extract the information in the file and adapt it to their own data structures, or to create converters for other formats. Support for the new file format has been already implemented in several pseudopotential generator programs (including ATOM and ONCVPSP), and the library has been linked with SIESTA and ABINIT, allowing them to work with the same pseudopotential operator (with the same local part and fully non-local projectors) thus easing the comparison of their results for the structural and electronic properties, as shown for several example systems. This methodology can be easily transferred to any other package that uses norm-conserving pseudopotentials, and offers a proof-of-concept for a general approach to interoperability.

Eliminating cubic terms in the pseudopotential lattice Boltzmann model for multiphase flow

NASA Astrophysics Data System (ADS)

Huang, Rongzong; Wu, Huiying; Adams, Nikolaus A.

2018-05-01

It is well recognized that there exist additional cubic terms of velocity in the lattice Boltzmann (LB) model based on the standard lattice. In this work, elimination of these cubic terms in the pseudopotential LB model for multiphase flow is investigated, where the force term and density gradient are considered. By retaining high-order (≥3 ) Hermite terms in the equilibrium distribution function and the discrete force term, as well as introducing correction terms in the LB equation, the additional cubic terms of velocity are entirely eliminated. With this technique, the computational simplicity of the pseudopotential LB model is well maintained. Numerical tests, including stationary and moving flat and circular interface problems, are carried out to show the effects of such cubic terms on the simulation of multiphase flow. It is found that the elimination of additional cubic terms is beneficial to reduce the numerical error, especially when the velocity is relatively large. Numerical results also suggest that these cubic terms mainly take effect in the interfacial region and that the density-gradient-related cubic terms are more important than the other cubic terms for multiphase flow.

Generalized pseudopotential approach for electron-atom scattering.

NASA Technical Reports Server (NTRS)

Zarlingo, D. G.; Ishihara, T.; Poe, R. T.

1972-01-01

A generalized many-electron pseudopotential approach is presented for electron-neutral-atom scattering problems. A calculation based on this formulation is carried out for the singlet s-wave and p-wave electron-hydrogen phase shifts with excellent results. We compare the method with other approaches as well as discuss its applications for inelastic and rearrangement collision problems.

Resistivity of liquid metals on Veljkovic-Slavic pseudopotential

NASA Astrophysics Data System (ADS)

Abdel-Azez, Khalef

1996-04-01

An empirical form of screened model pseudopotential, proposed by Veljkovic and Slavic, is exploited for the calculation of resistivity of seven liquid metals through the correct re- determination of its parameters. The model derives qualitative support from the close agreement obtained between the computed results and the experiment.

The electrical transport properties of liquid Rb using pseudopotential theory

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

Patel, A. B., E-mail: amit07patel@gmail.com; Bhatt, N. K., E-mail: amit07patel@gmail.com; Thakore, B. Y., E-mail: amit07patel@gmail.com

2014-04-24

Certain electric transport properties of liquid Rb are reported. The electrical resistivity is calculated by using the self-consistent approximation as suggested by Ferraz and March. The pseudopotential due to Hasegawa et al for full electron-ion interaction, which is valid for all electrons and contains the repulsive delta function due to achieve the necessary s-pseudisation was used for the calculation. Temperature dependence of structure factor is considered through temperature dependent potential parameter in the pair potential. Finally, thermo-electric power and thermal conductivity are obtained. The outcome of the present study is discussed in light of other such results, and confirms themore » applicability of pseudopotential at very high temperature via temperature dependent pair potential.« less

Test of parameter-free local pseudopotential for the study of dynamical elastic constants - Cu as a prototype

NASA Astrophysics Data System (ADS)

Bhatia, K. G.; Vyas, S. M.; Patel, A. B.; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

2018-05-01

Using parameter-free (first principles local) pseudopotential, in the present communication we have calculated dynamical elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (µp), Young's modulus (Y) and Poisson's ratio (σ) in long wavelength limit. Our computed results are well agreed for C44 and B with experiment and with other theoretical results obtained within framework of second order perturbation pseudopotential theory. From the present study we conclude that pseudopotential used contain s-p hybridization and no extra term is required to account core-core repulsion.

First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections.

PubMed

Mizoguchi, Teruyasu; Matsunaga, Katsuyuki; Tochigi, Eita; Ikuhara, Yuichi

2012-01-01

Theoretical calculations of electron energy loss near edge structures (ELNES) of lattice imperfections, particularly a Ni(111)/ZrO₂(111) heterointerface and an Al₂O₃ stacking fault on the {1100} plane, are performed using a first principles pseudopotential method. The present calculation can qualitatively reproduce spectral features as well as chemical shifts in experiment by employing a special pseudopotential designed for the excited atom with a core-hole. From the calculation, spectral changes observed in O-K ELNES from a Ni/ZrO₂ interface can be attributable to interfacial oxygen-Ni interactions. In the O-K ELNES of Al₂O₃ stacking faults, theoretical calculation suggests that the spectral feature reflects coordination environment and chemical bonding. Powerful combinations of ELNES with a pseudopotential method used to investigate the atomic and electronic structures of lattice imperfections are demonstrated. Copyright © 2011 Elsevier Ltd. All rights reserved.

Self-consistent pseudopotential calculation of the bulk properties of Mo and W

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

Zunger, A.; Cohen, M.L.

The bulk properties of Mo and W are calculated using the recently developed momentum-space approach for calculating total energy via a nonlocal pseudopotential. This approach avoids any shape approximation to the variational charge density (e.g., muffin tins), is fully self-consistent, and replaces the multidimensional and multicenter integrals akin to real-space representations by simple and readily convergent reciprocal-space lattice sums. We use first-principles atomic pseudopotentials which have been previously demonstrated to yield band structures and charge densities for both semiconductors and transition metals in good agreement with experiment and all-electron calculations. Using a mixed-basis representation for the crystalline wave function, wemore » are able to accurately reproduce both the localized and itinerant features of the electronic states in these systems. These first-principles pseudopotentials, together with the self-consistent density-functional representation for both the exchange and the correlation screening, yields agreement with experiment of 0.2% in the lattice parameters, 2% and 11% for the binding energies of Mo and W, respectively, and 12% and 7% for the bulk moduli of Mo and W, respectively.« less

Landau parameters for energy density functionals generated by local finite-range pseudopotentials

NASA Astrophysics Data System (ADS)

Idini, A.; Bennaceur, K.; Dobaczewski, J.

2017-06-01

In Landau theory of Fermi liquids, the particle-hole interaction near the Fermi energy in different spin-isospin channels is probed in terms of an expansion over the Legendre polynomials. This provides a useful and efficient way to constrain properties of nuclear energy density functionals in symmetric nuclear matter and finite nuclei. In this study, we present general expressions for Landau parameters corresponding to a two-body central local regularized pseudopotential. We also show results obtained for two recently adjusted NLO and N2LO parametrizations. Such pseudopotentials will be used to determine mean-field and beyond-mean-field properties of paired nuclei across the entire nuclear chart.

Effect of the forcing term in the pseudopotential lattice Boltzmann modeling of thermal flows

NASA Astrophysics Data System (ADS)

Li, Qing; Luo, K. H.

2014-05-01

The pseudopotential lattice Boltzmann (LB) model is a popular model in the LB community for simulating multiphase flows. Recently, several thermal LB models, which are based on the pseudopotential LB model and constructed within the framework of the double-distribution-function LB method, were proposed to simulate thermal multiphase flows [G. Házi and A. Márkus, Phys. Rev. E 77, 026305 (2008), 10.1103/PhysRevE.77.026305; L. Biferale, P. Perlekar, M. Sbragaglia, and F. Toschi, Phys. Rev. Lett. 108, 104502 (2012), 10.1103/PhysRevLett.108.104502; S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012), 10.1016/j.ijheatmasstransfer.2012.04.037; M. R. Kamali et al., Phys. Rev. E 88, 033302 (2013), 10.1103/PhysRevE.88.033302]. The objective of the present paper is to show that the effect of the forcing term on the temperature equation must be eliminated in the pseudopotential LB modeling of thermal flows. First, the effect of the forcing term on the temperature equation is shown via the Chapman-Enskog analysis. For comparison, alternative treatments that are free from the forcing-term effect are provided. Subsequently, numerical investigations are performed for two benchmark tests. The numerical results clearly show that the existence of the forcing-term effect will lead to significant numerical errors in the pseudopotential LB modeling of thermal flows.

Configuration and calibration of a flat field grating spectrometer in the wavelength range 7-60 Å with a Manson ultrasoft x-ray source

NASA Astrophysics Data System (ADS)

Yang, Y.; Shi, Z.; Fei, Z.; Jin, X.; Xiao, J.; Hutton, R.; Zou, Y.

2011-06-01

An ultrasoft x-ray and extreme ultraviolet spectrometer built and calibrated in the wavelength range of 7-60 Å is reported here. Details of the alignment of this flat field spectrometer with both a laser and a telescope are presented. The light path function rather than a standard calibration function, i.e. a polynomial function, is introduced as the fit function, which gives good agreement with the spectrometer design values and makes the calibration more reliable when extended to the region outside the points used for calibration, compared with a standard calibration function. The calibration results of a Manson ultrasoft x-ray source (model 2) with source targets of Cu, Fe and Ti are presented with all the peaks marked.

Pseudopotential plane-wave calculation of the structural properties of yttrium

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

Wang, Y.; Chou, M.Y.

1991-11-01

The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a soft'' pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30--40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4{ital p} orbital included as a valencemore » state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.« less

Pseudopotential theoretical study of the alkali metals under arbitrary pressure: Density, bulk modulus, and shear moduli

NASA Astrophysics Data System (ADS)

Rasky, Daniel J.; Milstein, Frederick

1986-02-01

Milstein and Hill previously derived formulas for computing the bulk and shear moduli, κ, μ, and μ', at arbitrary pressures, for cubic crystals in which interatomic interaction energies are modeled by pairwise functions, and they carried out the moduli computations using the complete family of Morse functions. The present study extends their work to a pseudopotential description of atomic binding. Specifically: (1) General formulas are derived for determining these moduli under hydrostatic loading within the framework of a pseudopotential model. (2) A two-parameter pseudopotential model is used to describe atomic binding of the alkali metals, and the two parameters are determined from experimental data (the model employs the Heine-Abarenkov potential with the Taylor dielectric function). (3) For each alkali metal (Li, Na, K, Rb, and Cs), the model is used to compute the pressure-versus-volume behavior and, at zero pressure, the binding energy, the density, and the elastic moduli and their pressure derivatives; the theoretical behavior is found to be in excellent agreement with experiment. (4) Calculations are made of κ, μ, and μ' of the bcc alkali metals over wide ranges of hydrostatic compression and expansion. (5) The pseudopotential results are compared with those of arbitrary-central-force models (wherein κ-(2/3)μ=μ'+2P) and with the specific Morse-function results. The pressures, bulk moduli, and zero-pressure shear moduli (as determined for the Morse and pseudopotential models) are in excellent agreement, but important differences appear in the shear moduli under high compressions. The computations in the present paper are for the bcc metals; a subsequent paper will extend this work to include both the bcc and fcc structures, at compressions and expansions where elastic stability or lattice cohesion is, in practice, lost.

Conception and realization of a parallel-plate free-air ionization chamber for the absolute dosimetry of an ultrasoft X-ray beam

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

Groetz, J.-E., E-mail: jegroetz@univ-fcomte.fr; Mavon, C.; Fromm, M.

2014-08-15

We report the design of a millimeter-sized parallel plate free-air ionization chamber (IC) aimed at determining the absolute air kerma rate of an ultra-soft X-ray beam (E = 1.5 keV). The size of the IC was determined so that the measurement volume satisfies the condition of charged-particle equilibrium. The correction factors necessary to properly measure the absolute kerma using the IC have been established. Particular attention was given to the determination of the effective mean energy for the 1.5 keV photons using the PENELOPE code. Other correction factors were determined by means of computer simulation (COMSOL™and FLUKA). Measurements of airmore » kerma rates under specific operating parameters of the lab-bench X-ray source have been performed at various distances from that source and compared to Monte Carlo calculations. We show that the developed ionization chamber makes it possible to determine accurate photon fluence rates in routine work and will constitute substantial time-savings for future radiobiological experiments based on the use of ultra-soft X-rays.« less

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

DOE PAGES

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.; ...

2016-03-28

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

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

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

A Converse Approach to NMR Chemical Shifts for Norm-Conserving Pseudopotentials

NASA Astrophysics Data System (ADS)

Lopez, Graham; Ceresoli, Davide; Marzari, Nicola; Thonhauser, Timo

2010-03-01

Building on the recently developed converse approach for the ab-initio calculation of NMR chemical shifts [1], we present a corresponding framework that is suitable in connection with norm-conserving pseudopotentials. Our approach uses the GIPAW transformation [2] to set up a formalism where the derivative of the orbital magnetization [3] is taken with respect to a microscopic, localized magnetic dipole in the presence of pseudopotentials. The advantages of our method are that it is conceptually simple, the need for a linear-response framework is avoided, and it is applicable to large systems. We present results for calculations of several well-studied systems, including the carbon, hydrogen, fluorine, and phosphorus shifts in various molecules and solids. Our results are in very good agreement with both linear-response calculations and experimental results.[4pt] [1] T. Thonhauser et al., J. Chem. Phys. 131, 101101 (2009).[2] C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001).[3] T. Thonhauser et al., Phys. Rev. Lett. 95, 137205 (2005).

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

2017-06-01

We present the implementation and performance of the strongly constrained and appropriately normed, SCAN, meta-GGA exchange-correlation (XC) approximation in the planewave-pseudopotential (PW-PP) formalism using the Troullier-Martins pseudopotential scheme. We studied its performance by applying the PW-PP implementation to several practical applications of interest in condensed matter sciences: (a) crystalline silicon and germanium, (b) martensitic phase transition energetics of phosphorene, and (c) a single water molecule physisorption on a graphene sheet. Given the much-improved accuracy over the GGA functionals and its relatively low computational cost compared to hybrid XC functionals, the SCAN functional is highly promising for various practical applications of density functional theory calculations for condensed matter systems. At same time, the SCAN meta-GGA functional appears to require more careful attention to numerical details. The meta-GGA functional shows more significant dependence on the fast Fourier transform grid, which is used for evaluating the XC potential in real space in the PW-PP formalism, than other more conventional GGA functionals do. Additionally, using pseudopotentials that are generated at a different/lower level of XC approximation could introduce noticeable errors in calculating some properties such as phase transition energetics.

Pseudopotential calculations and photothermal lensing measurements of two-photon absorption in solids

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

White, W.T. III

1985-11-04

We have studied two-photon absorption in solids theoretically and experimentally. We have shown that it is possible to use accurate band structure techniques to compute two-photon absorption spectra within 15% of measured values in a wide band-gap material, ZnS. The empirical pseudopotential technique that we used is significantly more accurate than previous models of two-photon absorption in zinc blende materials, including present tunneling theories (which are essentially parabolic-band results in disguise) and the nonparabolic-band formalism of Pidgeon et al. and Weiler. The agreement between our predictions and previous measurements allowed us to use ZnS as a reference material in ordermore » to validate a technique for measuring two-photon absorption that was previously untried in solids, pulsed dual-beam thermal lensing. With the validated technique, we examined nonlinear absorption in one other crystal (rutile) and in several glasses, including silicates, borosilicates, and one phosphate glass. Initially, we believed that the absorption edges of all the materials were comparable; however, subsequent evidence suggested that the effective band-gap energies of the glasses were above the energy of two photons in our measurement. Therefore, we attribute the nonlinear absorption that we observed in glasses to impurities or defects. The measured nonlinear absorption coefficients were of the order of a few cm/TW in the glasses and of the order of 10 cm/GW in the crystals, four orders of magnitude higher than in glasses. 292 refs.« less

Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum.

PubMed

Umari, P; Gonze, Xavier; Pasquarello, Alfredo

2003-01-17

Using a first-principles approach, we calculate Raman spectra for a model structure of vitreous silica. We develop a perturbational method for calculating the dielectric tensor in an ultrasoft pseudopotential scheme and obtain Raman coupling tensors by finite differences with respect to atomic displacements. For frequencies below 1000 cm(-1), the parallel-polarized Raman spectrum of vitreous silica is dominated by oxygen bending motions, showing a strong sensitivity to the intermediate range structure. By modeling the Raman coupling, we derive estimates for the concentrations of three- and four-membered rings from the experimental intensities of the Raman defect lines.

Theoretical research on bandgap of H-saturated Ga1-xAlxN nanowires

NASA Astrophysics Data System (ADS)

Xia, Sihao; Liu, Lei; Kong, Yike; Wang, Honggang; Wang, Meishan

2017-01-01

Based on first-principles plane-wave ultra-soft pseudopotential method, bandgaps of Ga1-xAlxN nanowires with different diameters and different Al constituents are calculated. After the optimization of the model, the bandgaps are achieved. According to the results, the bandgap of Ga1-xAlxN decreases with increasing diameter and finally, closed to that of the bulk. In addition, with increasing Al constituent, the bandgaps of Ga1-xAlxN nanowires increase. However, the amount of the increase is lower than that of the bulk Ga1-xAlxN with the increase of Al constituent.

A pseudopotential approach to the superconducting state properties of metallic glass ?

NASA Astrophysics Data System (ADS)

Sharma, Ritu; Sharma, K. S.

1997-08-01

The superconducting state properties of the metallic glass 0953-2048/10/8/005/img2 have been investigated in the BCS - Eliashberg - McMillan framework by extending this theory to the binary metal glasses. Pseudo ions with average properties have been considered to replace both types of ions in the system. Values of the superconducting state parameters, namely electron - phonon coupling strength 0953-2048/10/8/005/img3, Coloumb pseudopotential 0953-2048/10/8/005/img4, transition temperature 0953-2048/10/8/005/img5, isotope effect exponent 0953-2048/10/8/005/img6 and interaction strength 0953-2048/10/8/005/img7 have been worked out using Ashcroft's potential and the linear potential due to Sharma and Kachhava along with six different forms of dielectric screening. The form factors directly obtained from the screened pseudopotential of Veljkovic and Slavic have also been used to explicitly observe the effect of the dielectric screening on 0953-2048/10/8/005/img8 and 0953-2048/10/8/005/img9 through 0953-2048/10/8/005/img10. The results obtained established the presence of a superconducting phase in 0953-2048/10/8/005/img2 glass.

Ultrasoft x-ray imaging system for the National Spherical Torus Experiment

NASA Astrophysics Data System (ADS)

Stutman, D.; Finkenthal, M.; Soukhanovskii, V.; May, M. J.; Moos, H. W.; Kaita, R.

1999-01-01

A spectrally resolved ultrasoft x-ray imaging system, consisting of arrays of high resolution (<2 Å) and throughput (⩾tens of kHz) miniature monochromators, and based on multilayer mirrors and absolute photodiodes, is being designed for the National Spherical Torus Experiment. Initially, three poloidal arrays of diodes filtered for C 1s-np emission will be implemented for fast tomographic imaging of the colder start-up plasmas. Later on, mirrors tuned to the C Lyα emission will be added in order to enable the arrays to "see" the periphery through the hot core and to study magnetohydrodynamic activity and impurity transport in this region. We also discuss possible core diagnostics, based on tomographic imaging of the Lyα emission from the plume of recombined, low Z impurity ions left by neutral beams or fueling pellets. The arrays can also be used for radiated power measurements and to map the distribution of high Z impurities injected for transport studies. The performance of the proposed system is illustrated with results from test channels on the CDX-U spherical torus at Princeton Plasma Physics Laboratory.

High-resolution Bent-crystal Spectrometer for the Ultra-soft X-ray Region

DOE R&D Accomplishments Database

Beiersdorfer, P.; von Goeler, S.; Bitter, M.; Hill, K. W.; Hulse, R. A.; Walling, R. S.

1988-10-01

A multichannel vacuum Brag-crystal spectrometer has been developed for high-resolution measurements of the line emission from tokamak plasmas in the wavelength region between 4 and 25 angstrom. The spectrometer employs a bent crystal in Johann geometry and a microchannel-plate intensified photodiode array. The instrument is capable of measuring high-resolution spectra (lambda/..delta..lambda approx. 3000) with fast time resolution (4 msec per spectrum) and good spatial resolution (3 cm). The spectral bandwidth is ..delta..lambda/lambda{sub 0} = 8 angstrom. A simple tilt mechanism allows access to different wavelength intervals. In order to illustrate the utility of the new spectrometer, time- and space-resolved measurements of the n = 3 to n = 2 spectrum of selenium from the Princeton Large Torus tokamak plasmas are presented. The data are used to determine the plasma transport parameters and to infer the radial distribution of fluorinelike, neonlike, and sodiumlike ions of selenium in the plasma. The new ultra-soft x-ray spectrometer has thus enabled us to demonstrate the utility of high-resolution L-shell spectroscopy of neonlike ions as a fusion diagnostic.

First-principles calculations for elastic properties of OsB 2 under pressure

NASA Astrophysics Data System (ADS)

Yang, Jun-Wei; Chen, Xiang-Rong; Luo, Fen; Ji, Guang-Fu

2009-11-01

The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.

Electronic excitation of H{sub 2} by electron impact using soft norm-conserving pseudopotentials

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

Natalense, A.P.; Sartori, C.S.; Ferreira, L.G.

1996-12-01

We calculate electronic excitation cross sections for the {ital b}{sup 3}{Sigma}{sup +}{sub {ital u}} {ital a}{sup 3}{Sigma}{sup +}{sub {ital g}} {ital c}{sup 3}{Pi}{sub {ital u}}, and {ital d}{sup 3}{Pi}{sub {ital u}} states of H{sub 2} by electron impact. Our results were obtained with the Schwinger multichannel method with pseudopotentials and real potentials at the two-channel level of approximation. Pseudo-H atoms are used to generate H{sub 2} molecules with almost the same low-energy spectrum as the real molecules. We show that the dynamics of the electronic excitation process of the pseudomolecules by electron impact is very similar to the real case.more » Our results support the idea that pseudopotentials can be used to obtain reliable molecular electronic excitation cross sections by low-energy electron impact, confirming the expectations of previous studies with CH{sub 2}O [Bettega {ital et} {ital al}., Phys. Rev. A {bold 25}, 1111 (1993)] and HBr [Rescigno, J. Chem. Phys. {bold 104}, 125 (1996)]. {copyright} {ital 1996 The American Physical Society.}« less

Ultra-soft magnetic properties and correlated phase analysis by 57Fe Mössbauer spectroscopy of Fe74Cu0.8Nb2.7Si15.5B7 alloy

NASA Astrophysics Data System (ADS)

Manjura Hoque, S.; Liba, S. I.; Anirban, A.; Choudhury, Shamima; Akhter, Shireen

2016-02-01

A detailed study of magnetic softness has been performed on FINEMENT type of ribbons by investigating the BH loop with maximum applied field of 960 A/m. The ribbon with the composition of Fe74Cu0.8Nb2.7Si15.5B7 was synthesized by rapid solidification technique and the compositions volume fraction was controlled by changing the annealing condition. Detail phase analysis was performed through X-ray diffraction (XRD), Differential scanning calorimetry (DSC), Vibrating sample magnetometer (VSM) and Mössbauer spectroscopy in order to correlate the ultrasoft magnetic properties with the volume fraction of amorphous and α-Fe(Si) soft nano composites. Bright (BF) and dark field (DF) image with selective area diffraction (SAD) patterns by the transmission electron microscopy (TEM) of the sample annealed for the optimized annealed condition at 853 K for 3 min reveals nanocrystals with an average size between 10-15 nm possessing the bcc structure which matches with the grain size revealed by the X-ray diffraction. Kinetics of crystallization of α-Fe(Si) phases has been determined by DSC curves. Extremely small coercivity of 30.9 A/m and core loss of 2.5 W/Kg for the sample annealed at 853 K for 3 min was found. Similar values for other crystalline conditions were determined by using BH loop tracer with a maximum applied field of around 960 A/m. Mössbauer spectroscopy was used to determine chemical shift, hyperfine field distribution (HFD), and peak width of different phases. The volume fractions of the relative amount of amorphous and crystalline phases are also determined by Mössbauer spectroscopy. High saturation magnetization along with ultrasoft magnetic properties exhibits very high potentials technological applications.

Simulating contrast inversion in atomic force microscopy imaging with real-space pseudopotentials

NASA Astrophysics Data System (ADS)

Lee, Alex J.; Sakai, Yuki; Chelikowsky, James R.

2017-02-01

Atomic force microscopy (AFM) measurements have reported contrast inversions for systems such as Cu2N and graphene that can hamper image interpretation and characterization. Here, we apply a simulation method based on ab initio real-space pseudopotentials to gain an understanding of the tip-sample interactions that influence the inversion. We find that chemically reactive tips induce an attractive binding force that results in the contrast inversion. We find that the inversion is tip height dependent and not observed when using less reactive CO-functionalized tips.

Ultra-Soft PDMS-Based Magnetoactive Elastomers as Dynamic Cell Culture Substrata

PubMed Central

Mayer, Matthias; Rabindranath, Raman; Börner, Juliane; Hörner, Eva; Bentz, Alexander; Salgado, Josefina; Han, Hong; Böse, Holger; Probst, Jörn; Shamonin, Mikhail; Monkman, Gareth J.; Schlunck, Günther

2013-01-01

Mechanical cues such as extracellular matrix stiffness and movement have a major impact on cell differentiation and function. To replicate these biological features in vitro, soft substrata with tunable elasticity and the possibility for controlled surface translocation are desirable. Here we report on the use of ultra-soft (Young’s modulus <100 kPa) PDMS-based magnetoactive elastomers (MAE) as suitable cell culture substrata. Soft non-viscous PDMS (<18 kPa) is produced using a modified extended crosslinker. MAEs are generated by embedding magnetic microparticles into a soft PDMS matrix. Both substrata yield an elasticity-dependent (14 vs. 100 kPa) modulation of α-smooth muscle actin expression in primary human fibroblasts. To allow for static or dynamic control of MAE material properties, we devise low magnetic field (≈40 mT) stimulation systems compatible with cell-culture environments. Magnetic field-instigated stiffening (14 to 200 kPa) of soft MAE enhances the spreading of primary human fibroblasts and decreases PAX-7 transcription in human mesenchymal stem cells. Pulsatile MAE movements are generated using oscillating magnetic fields and are well tolerated by adherent human fibroblasts. This MAE system provides spatial and temporal control of substratum material characteristics and permits novel designs when used as dynamic cell culture substrata or cell culture-coated actuator in tissue engineering applications or biomedical devices. PMID:24204603

Discovery of the Candidate Off-nuclear Ultrasoft Hyper-luminous X-Ray Source 3XMM J141711.1+522541

NASA Astrophysics Data System (ADS)

Lin, Dacheng; Carrasco, Eleazar R.; Webb, Natalie A.; Irwin, Jimmy A.; Dupke, Renato; Romanowsky, Aaron J.; Ramirez-Ruiz, Enrico; Strader, Jay; Homan, Jeroen; Barret, Didier; Godet, Olivier

2016-04-01

We report the discovery of an off-nuclear ultrasoft hyper-luminous X-ray source candidate 3XMM J141711.1+522541 in the inactive S0 galaxy SDSS J141711.07+522540.8 (z = 0.41827, dL = 2.3 Gpc) in the Extended Groth Strip. It is located at a projected offset of ˜1.″0 (5.2 kpc) from the nucleus of the galaxy and was serendipitously detected in five XMM-Newton observations in 2000 July. Two observations have enough counts and can be fitted with a standard thermal disk with an apparent inner disk temperature {{kT}}{MCD}˜ 0.13 {{keV}} and a 0.28-14.2 keV unabsorbed luminosity LX ˜ 4 × 1043 erg s-1 in the source rest frame. The source was still detected in three Chandra observations in 2002 August, with similarly ultrasoft but fainter spectra (kTMCD ˜ 0.17 keV, LX ˜ 0.5 × 1043 erg s-1). It was not detected in later observations, including two by Chandra in 2005 October, one by XMM-Newton in 2014 January, and two by Chandra in 2014 September-October, implying a long-term flux variation factor of >14. Therefore the source could be a transient with an outburst in 2000-2002. It has a faint optical counterpart candidate, with apparent magnitudes of mF606W = 26.3 AB mag and mF814W = 25.5 AB mag in 2004 December (implying an absolute V-band magnitude of ˜-15.9 AB mag). We discuss various explanations for the source and find that it is best explained as a massive black hole (BH) embedded in the nucleus of a possibly stripped satellite galaxy, with the X-ray outburst due to tidal disruption of a surrounding star by the BH. The BH mass is ˜105 M⊙, assuming the peak X-ray luminosity at around the Eddington limit.

Pseudopotential calculations of AlSb under pressure

NASA Astrophysics Data System (ADS)

Algarni, H.; Al-Hagan, O. A.; Bouarissa, N.; Khan, M. A.; Alhuwaymel, T. F.

2018-02-01

The dependence on hydrostatic pressure of the electronic and optical properties of zinc-blende AlSb semiconducting material in the pressure range of 0-20 kbar has been reported using a pseudopotential approach. At zero pressure, our findings showed that the electron and heavy hole effective masses are 0.11 and 0.38 m0, respectively. Moreover, our results yielded values of 3.3289 and 11.08 for refractive index and high frequency dielectric constant, respectively. These results are found to be in good accord with experiment. Upon compression, all physical parameters of interest showed a monotonic behavior. The pressure-induced energy shifts for the optical transition related to band-gaps indicated that AlSb remains an indirect (D-X) band-gap semiconductor at pressures from 0 to 20 kbar. The trend in all features of interest versus pressure has been presented and discussed. It is found that the lattice parameter is reduced from 0.61355 to 0.60705 nm when pressure is raised from 0 to 20 kbar. The present investigation may be useful for mid-infrared lasers applications, detectors and communication devices.

All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119.

PubMed

Lim, Ivan S; Schwerdtfeger, Peter; Metz, Bernhard; Stoll, Hermann

2005-03-08

Two-component and scalar relativistic energy-consistent pseudopotentials for the group 1 elements from K to element 119 are presented using nine electrons for the valence space definition. The accuracy of such an approximation is discussed for dipole polarizabilities and ionization potentials obtained at the coupled-cluster level as compared to experimental and all-electron Douglas-Kroll results.

Simulating contrast inversion in atomic force microscopy imaging with real-space pseudopotentials

NASA Astrophysics Data System (ADS)

Lee, Alex; Sakai, Yuki; Chelikowsky, James

Atomic force microscopy measurements have reported contrast inversions for systems such as Cu2N and graphene that can hamper image interpretation and characterization. Here, we apply a simulation method based on ab initio real-space pseudopotentials to gain an understanding of the tip-sample interactions that influence the inversion. We find that chemically reactive tips induce an attractive binding force that results in the contrast inversion. The inversion is tip height dependent and not observed when using less reactive CO-functionalized tips. Work is supported by the DOE under DOE/DE-FG02-06ER46286 and by the Welch Foundation under Grant F-1837. Computational resources were provided by NERSC and XSEDE.

Ultra-soft magnetic properties and correlated phase analysis by {sup 57}Fe Mössbauer spectroscopy of Fe{sub 74}Cu{sub 0.8}Nb{sub 2.7}Si{sub 15.5}B{sub 7} alloy

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

Manjura Hoque, S.; Liba, S. I.; Akhter, Shireen

2016-02-15

A detailed study of magnetic softness has been performed on FINEMENT type of ribbons by investigating the BH loop with maximum applied field of 960 A/m. The ribbon with the composition of Fe{sub 74}Cu{sub 0.8}Nb{sub 2.7}Si{sub 15.5}B{sub 7} was synthesized by rapid solidification technique and the compositions volume fraction was controlled by changing the annealing condition. Detail phase analysis was performed through X-ray diffraction (XRD), Differential scanning calorimetry (DSC), Vibrating sample magnetometer (VSM) and Mössbauer spectroscopy in order to correlate the ultrasoft magnetic properties with the volume fraction of amorphous and α-Fe(Si) soft nano composites. Bright (BF) and dark fieldmore » (DF) image with selective area diffraction (SAD) patterns by the transmission electron microscopy (TEM) of the sample annealed for the optimized annealed condition at 853 K for 3 min reveals nanocrystals with an average size between 10-15 nm possessing the bcc structure which matches with the grain size revealed by the X-ray diffraction. Kinetics of crystallization of α-Fe(Si) phases has been determined by DSC curves. Extremely small coercivity of 30.9 A/m and core loss of 2.5 W/Kg for the sample annealed at 853 K for 3 min was found. Similar values for other crystalline conditions were determined by using BH loop tracer with a maximum applied field of around 960 A/m. Mössbauer spectroscopy was used to determine chemical shift, hyperfine field distribution (HFD), and peak width of different phases. The volume fractions of the relative amount of amorphous and crystalline phases are also determined by Mössbauer spectroscopy. High saturation magnetization along with ultrasoft magnetic properties exhibits very high potentials technological applications.« less

The Development of Rigorously Correct, Dynamical Pseudopotentials for Use in Mixed Quantum/Classical Molecular Dynamics Simulations in the Condensed Phase

NASA Astrophysics Data System (ADS)

Kahros, Argyris

Incorporating quantum mechanics into an atomistic simulation necessarily involves solving the Schrodinger equation. Unfortunately, the computational expense associated with solving this equation scales miserably with the number of included quantum degrees of freedom (DOF). The situation is so dire, in fact, that a molecular dynamics (MD) simulation cannot include more than a small number of quantum DOFs before it becomes computationally intractable. Thus, if one were to simulate a relatively large system, such as one containing several hundred atoms or molecules, it would be unreasonable to attempt to include the effects of all of the electrons associated with all of the components of the system. The mixed quantum/classical (MQC) approach provides a way to circumvent this issue. It involves treating the vast majority of the system classically, which incurs minimal computational expense, and reserves the consideration of quantum mechanical effects for only the few degrees of freedom more directly involved in the chemical phenomenon being studied. For example, if one were to study the bonding of a single diatomic molecule in the gas phase, one could employ a MQC approach by treating the nuclei of the molecule's two atoms classically---including the deeply bound, low-energy electrons that change relatively little---and solving the Schrodinger equation only for the high energy electron(s) directly involved in the bonding of the classical cores. In such a way, one could study the bonding of this molecule in a rigorous fashion while treating only the directly related degrees of freedom quantum mechanically. Pseudopotentials are then responsible for dictating the interactions between the quantum and classical degrees of freedom. As these potentials are the sole link between the quantum and classical DOFs, their proper development is of the utmost importance. This Thesis is concerned primarily with my work on the development of novel, rigorous and dynamical

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

PubMed

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

First-principles study of elastic and thermodynamic properties of orthorhombic OsB4 under high pressure

NASA Astrophysics Data System (ADS)

Yan, Hai-Yan; Zhang, Mei-Guang; Huang, Duo-Hui; Wei, Qun

2013-04-01

The first-principles study on the elastic properties, elastic anisotropy and thermodynamic properties of the orthorhombic OsB4 is reported using density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible OsB4 are determined in the pressure range of 0-50 GPa. By the elastic stability criteria, it is predicted that the orthorhombic OsB4 is stable below 50 GPa. By using the quasi-harmonic Debye model, the heat capacity, the coefficient of thermal expansion, and the Grüneisen parameter of OsB4 are also successfully obtained in the present work.

G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements.

PubMed

Silva, Cleuton de Souza; Pereira, Douglas Henrique; Custodio, Rogério

2016-05-28

The G4CEP composite method was developed from the respective G4 all-electron version by considering the implementation of compact effective pseudopotential (CEP). The G3/05 test set was used as reference to benchmark the adaptation by treating in this work atoms and compounds from the first and second periods of the periodic table, as well as representative elements of the third period, comprising 440 thermochemical data. G4CEP has not reached a so high level of accuracy as the G4 all-electron theory. G4CEP presented a mean absolute error around 1.09 kcal mol(-1), while the original method presents a deviation corresponding to 0.83 kcal mol(-1). The similarity of the optimized molecular geometries between G4 and G4CEP indicates that the core-electron effects and basis set adjustments may be pointed out as a significant factor responsible for the large discrepancies between the pseudopotential results and the experimental data, or even that the all-electron calculations are more efficient either in its formulation or in the cancellation of errors. When the G4CEP mean absolute error (1.09 kcal mol(-1)) is compared to 1.29 kcal mol(-1) from G3CEP, it does not seem so efficient. However, while the G3CEP uncertainty is ±4.06 kcal mol(-1), the G4CEP deviation is ±2.72 kcal mol(-1). Therefore, the G4CEP theory is considerably more reliable than any previous combination of composite theory and pseudopotential, particularly for enthalpies of formation and electron affinities.

Synthesis of novel stable compounds in the phosphorous-nitrogen system under pressure

NASA Astrophysics Data System (ADS)

Stavrou, Elissaios; Batyrev, Iskander; Ciezak-Jenkins, Jennifer; Grivickas, Paulius; Zaug, Joseph; Greenberg, Eran; Kunz, Martin

2017-06-01

We explore the possible formation of stable, and metastable at ambient conditions, polynitrogen compounds in the P-N system under pressure using in situ X-ray diffraction and Raman spectroscopy in synergy with first-principles evolutionary structural search algorithms (USPEX). We have performed numerous synthesis experiments at pressures from near ambient up to +50 GPa using both a mixture of elemental P and N2 and relevant precursors such as P3N5. Calculation of P-N extended structures at 10, 30, and 50 GPa was done using USPEX based on density functional theory (DFT) plane-waves calculations (VASP) with ultrasoft pseudopotentials. Full convex plot was found for N rich concentrations of P-N binary system. Variable content calculations were complemented by fixed concentration calculations at certain nitrogen rich concentration. Stable structures refined by DFT calculations using norm-concerning pseudopotentials. A comparison between our results and previous studies in the same system will be also given. Part of this work was performed under the auspices of the U. S. DoE by LLNS, LLC under Contract DE-AC52-07NA27344. We thank the Joint DoD/DOE Munitions Technology Development Program and the HE science C-II program at LLNL for supporting this study.

Characterization of the structural collapse undergone by an unstable system of ultrasoft particles

NASA Astrophysics Data System (ADS)

Prestipino, Santi; Malescio, Gianpietro

2016-09-01

The effective repulsion between macromolecules such as polymer chains or dendrimers is everywhere finite, implying that interaction centers can even coincide. If, in addition, the large-distance attraction is sufficiently strong, then the system is driven unstable. An unstable system lacks a conventional thermodynamics since, in the infinite-size limit, it eventually collapses to a finite-size cluster (for instance, a polymer dispersion undergoes irreversible coagulation when increasing the amount of dissolved salt beyond a certain limit). Using a double-Gaussian (DG) potential for demonstration, we study the phase behavior of a system of ultrasoft particles as a function of the attraction strength η. Above a critical threshold ηc, the DG system is unstable but its collective behavior is far from trivial since two separate regions of the thermodynamic plane can be identified, based on the value taken by the average waiting time for collapse: this is finite and small on one side of the boundary, while presumably infinite in the other region. In order to make sense of this evidence, we consider a stable system of particles interacting through a DG potential augmented with a hard core (stabilized DG, or SDG potential). We provide arguments supporting the view that the boundary line of the unstable DG model is the remnant of the spinodal line of a fluid-fluid phase transition occurring in the SDG model when the hard-core diameter is sent to zero.

G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements

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

Silva, Cleuton de Souza; Instituto de Ciências Exatas e Tecnologia, Universidade Federal do Amazonas, Campus de Itacoatiara, 69100-021 Itacoatiara, Amazonas; Pereira, Douglas Henrique

2016-05-28

The G4CEP composite method was developed from the respective G4 all-electron version by considering the implementation of compact effective pseudopotential (CEP). The G3/05 test set was used as reference to benchmark the adaptation by treating in this work atoms and compounds from the first and second periods of the periodic table, as well as representative elements of the third period, comprising 440 thermochemical data. G4CEP has not reached a so high level of accuracy as the G4 all-electron theory. G4CEP presented a mean absolute error around 1.09 kcal mol{sup −1}, while the original method presents a deviation corresponding to 0.83more » kcal mol{sup −1}. The similarity of the optimized molecular geometries between G4 and G4CEP indicates that the core-electron effects and basis set adjustments may be pointed out as a significant factor responsible for the large discrepancies between the pseudopotential results and the experimental data, or even that the all-electron calculations are more efficient either in its formulation or in the cancellation of errors. When the G4CEP mean absolute error (1.09 kcal mol{sup −1}) is compared to 1.29 kcal mol{sup −1} from G3CEP, it does not seem so efficient. However, while the G3CEP uncertainty is ±4.06 kcal mol{sup −1}, the G4CEP deviation is ±2.72 kcal mol{sup −1}. Therefore, the G4CEP theory is considerably more reliable than any previous combination of composite theory and pseudopotential, particularly for enthalpies of formation and electron affinities.« less

Influence of vacancy defect on surface feature and adsorption of Cs on GaN(0001) surface.

PubMed

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at B(Ga) site on N vacancy defect surface. The E(ads) of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable.

Determination of NMR chemical shifts for cholesterol crystals from first-principles

NASA Astrophysics Data System (ADS)

Kucukbenli, Emine; de Gironcoli, Stefano

2011-03-01

Solid State Nuclear Magnetic Resonance (NMR) is a powerful tool in crystallography when combined with theoretical predictions. So far, empirical calculations of spectra have been employed for an unambiguous identification. However, many complex systems are outside the scope of these methods. Our implementation of ultrasoft and projector augmented wave pseudopotentials within ab initio gauge including projector augmented plane wave (GIPAW) method in Quantum Espresso simulation package allows affordable calculations of NMR spectra for systems of thousands of electrons. We report here the first ab initio determination of NMR spectra for several crystal structures of cholesterol. Cholesterol crystals, the main component of human gallstones, are of interest to medical research as their structural properties can shed light on the pathologies of gallbladder. With our application we show that ab initio calculations can be employed to aid NMR crystallography.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

The effect of Cd substitution doping on the bandgap and absorption spectrum of ZnO

NASA Astrophysics Data System (ADS)

Hou, Qingyu; Li, Yong; Qu, Lingfeng; Zhao, Chunwang

2016-08-01

Many research papers have reported that in the ultraviolet area of 290-360 nm wavelength range, blueshift and redshift in the absorption spectrum occurred in ZnO with Cd doping; however, there is no reasonable theoretical explanation to this so far. To solve this problem, this study investigates the differences of blueshift and redshift in doping system by adopting plane-wave ultrasoft pseudopotential technology based on the density functional theory and applying LDA + U method to calculate band structures, density of states and absorption spectrum distribution of the models, which is on the basis of model geometry optimization. By increasing the Cd doping concentration, the following results are obtained: increased volume of the mixed system, raised total energy, a decrease in stability, narrowed bandgaps and a significant redshift in the absorption spectrum in the ultraviolet or visible light area.

Electronic structure and equation of state of Sm2Co17 from first-principles DFT+ U

NASA Astrophysics Data System (ADS)

Huang, Patrick; Butch, Nicholas P.; Jeffries, Jason R.; McCall, Scott K.

2013-03-01

Rare-earth intermetallics have important applications as permanent magnet materials, and the rational optimization of their properties would benefit greatly from guidance from ab initio modeling. However, these systems are particularly challenging for current electronic structure methods. Here, we present an ab initio study of the prototype material Sm2Co17 and related compounds, using density functional theory with a Hubbard correction for the Sm 4 f-electrons (DFT+ U method) and ultrasoft pseudopotentials. The Hubbard U parameter is derived from first principles [Cococcioni and de Gironcoli, PRB 71, 035105 (2005)], not fit to experiment. Our calculations are in good agreement with recent photoemission measurements at ambient pressure and the equation of state up to 40 GPa, thus supporting the validity of our DFT+ U model. Prepared by LLNL under Contract DE-AC52-07NA27344.

Study on C-S and P-R EOS in pseudo-potential lattice Boltzmann model for two-phase flows

NASA Astrophysics Data System (ADS)

Peng, Yong; Mao, Yun Fei; Wang, Bo; Xie, Bo

Equations of State (EOS) is crucial in simulating multiphase flows by the pseudo-potential lattice Boltzmann method (LBM). In the present study, the Peng and Robinson (P-R) and Carnahan and Starling (C-S) EOS in the pseudo-potential LBM with Exact Difference Method (EDM) scheme for two-phase flows have been compared. Both of P-R and C-S EOS have been used to study the two-phase separation, surface tension, the maximum two-phase density ratio and spurious currents. The study shows that both of P-R and C-S EOS agree with the analytical solutions although P-R EOS may perform better. The prediction of liquid phase by P-R EOS is more accurate than that of air phase and the contrary is true for C-S EOS. Predictions by both of EOS conform with the Laplace’s law. Besides, adjustment of surface tension is achieved by adjusting T. The P-R EOS can achieve larger maximum density ratio than C-S EOS under the same τ. Besides, no matter the C-S EOS or the P-R EOS, if τ tends to 0.5, the computation is prone to numerical instability. The maximum spurious current for P-R is larger than that of C-S. The multiple-relaxation-time LBM still can improve obviously the numerical stability and can achieve larger maximum density ratio.

Non-monotonic variations of the nucleation free energy in a glass-forming ultra-soft particles fluid.

PubMed

Desgranges, Caroline; Delhommelle, Jerome

2018-06-18

Using molecular dynamics simulation, we study the impact of the degree of supercooling on the crystal nucleation of ultra-soft particles, modeled with the Gaussian core potential. Focusing on systems with a high number density, our simulations reveal dramatically different behaviors as the degree of supercooling is varied. In the moderate supercooling regime, crystal nucleation proceeds as expected from classical nucleation theory, with a decrease in the free energy of nucleation, as well as in the size of the critical nucleus, as supercooling is increased. On the other hand, in the large supercooling regime, we observe an unusual reversal of behavior with an increase in the free energy of nucleation and in the critical size, as supercooling is increased. This unexpected result is analyzed in terms of the interplay between the glass transition and the crystal nucleation process. Specifically, medium range order crystal-like domains, with structural features different from that of the crystal nucleus, are found to form throughout the system when the supercooling is very large. These, in turn, play a pivotal role in the increase in the free energy of nucleation, as well as in the critical size, as the temperature gets closer to the glass transition.

Contact angle adjustment in equation-of-state-based pseudopotential model

NASA Astrophysics Data System (ADS)

Hu, Anjie; Li, Longjian; Uddin, Rizwan; Liu, Dong

2016-05-01

The single component pseudopotential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many studies, it has been claimed that this model can be stable for density ratios larger than 1000. However, the application of the model is still limited to small density ratios when the contact angle is considered. The reason is that the original contact angle adjustment method influences the stability of the model. Moreover, simulation results in the present work show that, by applying the original contact angle adjustment method, the density distribution near the wall is artificially changed, and the contact angle is dependent on the surface tension. Hence, it is very inconvenient to apply this method with a fixed contact angle, and the accuracy of the model cannot be guaranteed. To solve these problems, a contact angle adjustment method based on the geometry analysis is proposed and numerically compared with the original method. Simulation results show that, with our contact angle adjustment method, the stability of the model is highly improved when the density ratio is relatively large, and it is independent of the surface tension.

Contact angle adjustment in equation-of-state-based pseudopotential model.

PubMed

Hu, Anjie; Li, Longjian; Uddin, Rizwan; Liu, Dong

2016-05-01

The single component pseudopotential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many studies, it has been claimed that this model can be stable for density ratios larger than 1000. However, the application of the model is still limited to small density ratios when the contact angle is considered. The reason is that the original contact angle adjustment method influences the stability of the model. Moreover, simulation results in the present work show that, by applying the original contact angle adjustment method, the density distribution near the wall is artificially changed, and the contact angle is dependent on the surface tension. Hence, it is very inconvenient to apply this method with a fixed contact angle, and the accuracy of the model cannot be guaranteed. To solve these problems, a contact angle adjustment method based on the geometry analysis is proposed and numerically compared with the original method. Simulation results show that, with our contact angle adjustment method, the stability of the model is highly improved when the density ratio is relatively large, and it is independent of the surface tension.

A pseudopotential approach to the superconducting state properties of Cu Zr metallic glasses

NASA Astrophysics Data System (ADS)

Sharma, Smita; Sharma, K. S.; Khan, Haniph

2004-03-01

The superconducting state properties of the nine metallic glasses of Cu1-cZrc system have been investigated in the BCS-Eliashberg-McMillan framework by extending this theory to the binary metallic glasses. The values of superconducting state parameters, namely, the electron-phonon coupling strength (lgr), Coulomb pseudopotential (mgr*), transition temperature (Tc), isotope effect exponent (agr) and interaction strength (NoV) of Cu-Zr metallic glasses in the range 0.40 \\le c \\le 0.75 of Zr in Cu have been worked out using Ashcroft's potential along with the RPA form of the dielectric screening. The present results for Tc show an excellent agreement with the experimental data. The values of Tc, agr and NoV are found to decrease continuously with increase of the Cu concentration in Zr, showing that Zr rich Cu-Zr glasses are favoured materials for superconductivity.

Study of Thermodynamics of Liquid Noble-Metals Alloys Through a Pseudopotential Theory

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2010-09-01

The Gibbs-Bogoliubov (GB) inequality is applied to investigate the thermodynamic properties of some equiatomic noble metal alloys in liquid phase such as Au-Cu, Ag-Cu, and Ag-Au using well recognized pseudopotential formalism. For description of the structure, well known Percus-Yevick (PY) hard sphere model is used as a reference system. By applying a variation method the best hard core diameters have been found which correspond to minimum free energy. With this procedure the thermodynamic properties such as entropy and heat of mixing have been computed. The influence of local field correction function viz; Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F), and Sarkar et al. (S) is also investigated. The computed results of the excess entropy compares favourably in the case of liquid alloys while the agreement with experiment is poor in the case of heats of mixing. This may be due to the sensitivity of the heats of mixing with the potential parameters and the dielectric function.

Thermodynamic properties of OsB under high temperature and high pressure

NASA Astrophysics Data System (ADS)

Chen, Hai-Hua; Li, Zuo; Cheng, Yan; Bi, Yan; Cai, Ling-Cang

2011-09-01

The energy-volume curves of OsB have been obtained using the first-principles plane-wave ultrasoft-pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA) and local density approximation (LDA). Using the quasi-harmonic Debye model we first analyze the specific heat, the coefficients of thermal expansion as well as the thermodynamic Grüneisen parameter of OsB in a wide temperature range at high pressure. At temperature 300 K, the coefficients of thermal expansion αV by LDA and GGA calculations are 1.67×10 -5 1/K and 2.01×10 -5 1/K, respectively. The specific heat of OsB at constant pressure (volume) is also calculated. Meanwhile, we find that the Debye temperature of OsB increases monotonically with increasing pressure. The present study leads to a better understanding of how the OsB materials respond to pressure and temperature.

Influence of Vacancy Defect on Surface Feature and Adsorption of Cs on GaN(0001) Surface

PubMed Central

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at BGa site on N vacancy defect surface. The E ads of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable. PMID:25126599

Temperature dependent empirical pseudopotential theory for self-assembled quantum dots.

PubMed

Wang, Jianping; Gong, Ming; Guo, Guang-Can; He, Lixin

2012-11-28

We develop a temperature dependent empirical pseudopotential theory to study the electronic and optical properties of self-assembled quantum dots (QDs) at finite temperature. The theory takes the effects of both lattice expansion and lattice vibration into account. We apply the theory to InAs/GaAs QDs. For the unstrained InAs/GaAs heterostructure, the conduction band offset increases whereas the valence band offset decreases with increasing temperature, and there is a type-I to type-II transition at approximately 135 K. Yet, for InAs/GaAs QDs, the holes are still localized in the QDs even at room temperature, because the large lattice mismatch between InAs and GaAs greatly enhances the valence band offset. The single-particle energy levels in the QDs show a strong temperature dependence due to the change of confinement potentials. Because of the changes of the band offsets, the electron wavefunctions confined in QDs increase by about 1-5%, whereas the hole wavefunctions decrease by about 30-40% when the temperature increases from 0 to 300 K. The calculated recombination energies of excitons, biexcitons and charged excitons show red shifts with increasing temperature which are in excellent agreement with available experimental data.

Analysis of fcc metals fracture behaviour: Fracture behaviour of fcc metals: brittle/ductile behaviour criteria : with ab-initio, embedded atom and pseudopotential parameterization for Au, Ir and Al. analysis for Au, Ir and Al.

NASA Astrophysics Data System (ADS)

Gornostyrev, Yu. N.; Katsnelson, M. I.; Mryasov, Oleg N.; Freeman, A. J.; Trefilov, M. V.

1998-03-01

Theoretical analysis of the fracture behaviour of fcc Au, Ir and Al have been performed within various brittle/ductile criteria (BDC) with ab-initio, embedded atom (EAM), and pseudopotential parameterizations. We systematically examined several important aspects of the fracture behaviour: (i) dislocation structure, (ii) energetics of the cleavage decohesion and (iii) character of the interatomic interactions. Unit dislocation structures were analyzed within a two dimensional generalization of the Peierls-Nabarro model with restoring forces determined from ab-initio total energy calculations and found to be split with well defined highly mobile partials for all considered metals. We find from ab-initio and pseudopotential that in contrast with most of fcc metals, cleavage decohesion curve for Al appreciably differs from UBER relation. Finally, using ab-initio, EAM and pseudopotential parameterizations, we demonstrate that (i) Au (as a typical example of a ductile metal) is well described within existing BDC's, (ii) anomalous cleavage-like crack propagation of Ir is driven predominantly by it's high elastic modulus and (iii) Al is not described within BDC due to it's long-range interatomic interactions (and hence requires adjustments of the brittle/ductile criteria).

Scalable real space pseudopotential density functional codes for materials in the exascale regime

NASA Astrophysics Data System (ADS)

Lena, Charles; Chelikowsky, James; Schofield, Grady; Biller, Ariel; Kronik, Leeor; Saad, Yousef; Deslippe, Jack

Real-space pseudopotential density functional theory has proven to be an efficient method for computing the properties of matter in many different states and geometries, including liquids, wires, slabs, and clusters with and without spin polarization. Fully self-consistent solutions using this approach have been routinely obtained for systems with thousands of atoms. Yet, there are many systems of notable larger sizes where quantum mechanical accuracy is desired, but scalability proves to be a hindrance. Such systems include large biological molecules, complex nanostructures, or mismatched interfaces. We will present an overview of our new massively parallel algorithms, which offer improved scalability in preparation for exascale supercomputing. We will illustrate these algorithms by considering the electronic structure of a Si nanocrystal exceeding 104 atoms. Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley).

Structural and electronic transport properties of compound forming HgPb liquid alloy using ab-initio pseudopotential

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2013-02-01

The electrical resistivity of compound forming liquid alloy HgPb is studied as a function of concentration. Hard sphere diameters of Hg and Pb are obtained through the inter-ionic pair potential evaluated using Troullier and Martins ab initio pseudopotential, which have been used to calculate partial structure factors. Considering the liquid alloy to be a ternary mixture Ziman's formula for calculating the resistivity of binary liquid alloys, modified for complex formation, has been used. The concentration dependence in resistivity occurs due to preferential ordering of unlike atoms as nearest neighbours with help of complex formation model. Though the compound HgiPbi as per structure peaks is found to be less stable. However it contributes significantly to resistivity as compared to bare ions.

The Ultra-Soft X-ray Background: A Probe of the Hot Interstellar Medium and the Local Bubble - ADP-99

NASA Technical Reports Server (NTRS)

Smith, Randall

2003-01-01

The Ultra-Soft X-ray Telescope (UXT) was a sounding rocket mission flown three times in 1984 - 1986. At the beginning of the project, the data existed solely in form of raw telemetry data stored on 9 track tapes. The primary goal of this proposal has been to extract event files from the raw telemetry stream and to create instrument response models and calibrated spectra from it. We have completed this project, and the data will soon be available to all via the HEASARC archive of high-energy data at Goddard Space Flight Center. We are in the process of combining the results with the ALEXIS and DXS observations of the Local Bubble in modelling the 72 eV iron line (recently observed by the X-ray Quantum Calorimeter) and the carbon emission lines that are uniquely visible in this dataset. Our results agree with the XQC observation which predicts a maximum emission in the 72 eV iron lines that is below the limit observable with UXT. However, this leaves an open question as to what lines were responsible for the observed Be-band emission. The answer to this question will likely require more observations of soft X-rays with the Chandra LETGS and new atomic data models of potentially emitting ions.

One-electron pseudo-potential investigation of NO(X2Π)-Arn clusters (n = 1,2,3,4)

NASA Astrophysics Data System (ADS)

Hammami, H.; Ben Mohamed, F. E.; Mohamed, D.; Ben El Hadj Rhouma, M.; Al Mogren, M. M.; Hochlaf, M.

2017-10-01

In this work, we investigate the minimal energy and low-lying isomers of the ground state of NOArn clusters using a hybrid pseudo-potential model, where a single electron quantum description is combined with the classical argon-argon pair potential and an expansion in terms of the Legendre polynomials. In such model, we use two centres of polarisation for NO+, where we considered for each nuclear configuration an analytic dipole polarisation for N+ and O+. The reliability of our model is checked by comparison of the NO(X2Π)-Ar potential energy surface with that deduced using the multireference configuration interaction (MRCI+Q) approach. The results of this formalism agree quite well with the MRCI ones over a wide range of nuclear arrangements.

Fully relativistic pseudopotential formalism under an atomic orbital basis: spin-orbit splittings and magnetic anisotropies.

PubMed

Cuadrado, R; Cerdá, J I

2012-02-29

We present an efficient implementation of the spin-orbit coupling within the density functional theory based SIESTA code (2002 J. Phys.: Condens. Matter 14 2745) using the fully relativistic and totally separable pseudopotential formalism of Hemstreet et al (1993 Phys. Rev. B 47 4238). First, we obtain the spin-orbit splittings for several systems ranging from isolated atoms to bulk metals and semiconductors as well as the Au(111) surface state. Next, and after extensive tests on the accuracy of the formalism, we also demonstrate its capability to yield reliable values for the magnetic anisotropy energy in magnetic systems. In particular, we focus on the L1(0) binary alloys and on two large molecules: Mn(6)O(2)(H -sao)(6)(O(2)CH)(2)(CH(3)OH)(4) and Co(4)(hmp)(4)(CH(3)OH)(4)Cl(4). In all cases our calculated anisotropies are in good agreement with those obtained with full-potential methods, despite the latter being, in general, computationally more demanding.

Assessment of G3(MP2)//B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements

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

Rocha, Carlos Murilo Romero; Morgon, Nelson Henrique; Custodio, Rogério, E-mail: roger@iqm.unicamp.br

2013-11-14

G3(MP2)//B3 theory was modified to incorporate compact effective potential (CEP) pseudopotentials, providing a theoretical alternative referred to as G3(MP2)//B3-CEP for calculations involving first-, second-, and third-row representative elements. The G3/05 test set was used as a standard to evaluate the accuracy of the calculated properties. G3(MP2)//B3-CEP theory was applied to the study of 247 standard enthalpies of formation, 104 ionization energies, 63 electron affinities, 10 proton affinities, and 22 atomization energies, comprising 446 experimental energies. The mean absolute deviations compared with the experimental data for all thermochemical results presented an accuracy of 1.4 kcal mol{sup −1} for G3(MP2)//B3 and 1.6more » kcal mol{sup −1} for G3(MP2)//B3-CEP. Approximately 75% and 70% of the calculated properties are found with accuracy between ±2 kcal mol{sup −1} for G3(MP2)//B3 and G3(MP2)//B3-CEP, respectively. Considering a confidence interval of 95%, the results may oscillate between ±4.2 kcal mol{sup −1} and ±4.6 kcal mol{sup −1}, respectively. The overall statistical behavior indicates that the calculations using pseudopotential present similar behavior with the all-electron theory. Of equal importance to the accuracy is the CPU time, which was reduced by between 10% and 40%.« less

Computational study of TiO2 Brookite (100), (010) and (210) surface doped with Ruthenium for application in Dye Sensitised Solar Cells

NASA Astrophysics Data System (ADS)

Dima, R. S.; Maluta, N. E.; Maphanga, R. R.; Sankaran, V.

2017-10-01

Titanium dioxide (TiO2) polymorphs are widely used in many energy-related applications due to their peculiar electronic and physicochemical properties. The electronic structures of brookite TiO2 surfaces doped with transition metal ruthenium have been investigated by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke-Ernzerhof (PBE) to describe the exchange-correlation functional. All calculations were carried out with CASTEP (Cambridge Sequential Total EnergyPackage) code in Materials Studio of Accelrys Inc. The surface structures of Ru doped TiO2 were constructed by cleaving the 1 × 1 × 1 optimized bulk structure of brookite TiO2. The results indicate that Ru doping can narrow the band gap of TiO2, leading to the improvement in the photoreactivity of TiO2, and simultaneously maintain strong redox potential. The theoretical calculations could provide meaningful guide to develop more active photocatalysts with visible light response.

First-principles study of metallic iron interfaces

NASA Astrophysics Data System (ADS)

Hung, A.; Yarovsky, I.; Muscat, J.; Russo, S.; Snook, I.; Watts, R. O.

2002-04-01

Adhesion between clean, bulk-terminated bcc Fe(1 0 0) and Fe(1 1 0) matched and mismatched surfaces was simulated within the theoretical framework of the density functional theory. The generalized-gradient spin approximation exchange-correlation functional was used in conjunction with a plane wave-ultrasoft pseudopotential representation. The structure and properties of bulk bcc Fe were calculated in order to establish the reliability of the methodology employed, as well as to determine suitably converged values of computational parameters to be used in subsequent surface calculations. Interfaces were modelled using a single supercell approach, with the interfacial separation distance manipulated by the size of vacuum separation between vertically adjacent surface cells. The adhesive energies at discrete interfacial separations were calculated for each interface and the resulting data fitted to the universal binding energy relation (UBER) of Rose et al. [Phys. Rev. Lett. 47 (1981) 675]. An interpretation of the values of the fitted UBER parameters for the four Fe interfaces studied is given. In addition, a discussion on the validity of the employed computational methodology is presented.

Study of structural, elastic, electronic and optical properties of seven SrZrO{sub 3} phases: First-principles calculations

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

Liu, Qi-Jun, E-mail: dianerliu@yahoo.com.cn; Liu, Zheng-Tang; Feng, Li-Ping

2012-12-15

On the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we calculated the structural, elastic, electronic and optical properties of the seven different phases of SrZrO{sub 3}. The obtained ground-state properties are in good agreement with previous experiments and calculations, which indicate that the most stable phase is orthorhombic Pnma structure. Seven phases of SrZrO{sub 3} are mechanically stable with cubic, tetragonal and orthorhombic structures. The mechanical and thermodynamic properties have been obtained by using the Voigt-Reuss-Hill approach and Debye-Grueneisen model. The electronic structures and optical properties are obtained and compared with the available experimental andmore » theoretical data. - Graphical abstract: Energy versus volume of seven phases SrZrO{sub 3} shows the Pnma phase has the minimum ground-state energy. Highlights: Black-Right-Pointing-Pointer We calculated the physical and chemical properties of seven SrZrO{sub 3} polymorphs. Black-Right-Pointing-Pointer The order of stability is Pnma>Imma>Cmcm>I4/mcm>P4/mbm>P4mm>Pm3-bar m. Black-Right-Pointing-Pointer The most stable phase is orthorhombic Pnma structure. Black-Right-Pointing-Pointer Seven phases of SrZrO{sub 3} are mechanically stable. Black-Right-Pointing-Pointer The relationship between n and {rho}{sub m} is n=1+0.18{rho}{sub m}.« less

Energetics of cubic and hexagonal phases in Mn-doped GaN : First-principles pseudopotential calculations

NASA Astrophysics Data System (ADS)

Choi, Eun-Ae; Kang, Joongoo; Chang, K. J.

2006-12-01

We perform first-principles pseudopotential calculations to study the influence of Mn doping on the stability of two polytypes, wurtzite and zinc-blende, in GaN . In Mn δ -doped GaN and GaMnN alloys, we find similar critical concentrations of the Mn ions for stabilizing the zinc-blende phase against the wurtzite phase. Using a slab geometry of hexagonal lattices, we find that it is energetically unfavorable to form inversion domains with Mn exposure, in contrast to Mg doping. At the initial stage of epitaxial growth, a stacking fault that leads to the cubic bonds can be generated with the Mn exposure to the Ga-polar surface. However, the influence of the Mn δ -doped layer on the formation of the cubic phase is only effective for GaN layers deposited up to two monolayers. We find that the Mn ions are energetically more stable on the growth front than in the bulk, indicating that these ions act as a surfactant. Thus it is possible to grow cubic GaN if the Mn ions are periodically supplied or diffuse out from the Mn δ -doped layer to the growth front during the growth process.

Full-band quantum simulation of electron devices with the pseudopotential method: Theory, implementation, and applications

NASA Astrophysics Data System (ADS)

Pala, M. G.; Esseni, D.

2018-03-01

This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.

Numerical investigation of the pseudopotential lattice Boltzmann modeling of liquid-vapor for multi-phase flows

NASA Astrophysics Data System (ADS)

Nemati, Maedeh; Shateri Najaf Abady, Ali Reza; Toghraie, Davood; Karimipour, Arash

2018-01-01

The incorporation of different equations of state into single-component multiphase lattice Boltzmann model is considered in this paper. The original pseudopotential model is first detailed, and several cubic equations of state, the Redlich-Kwong, Redlich-Kwong-Soave, and Peng-Robinson are then incorporated into the lattice Boltzmann model. A comparison of the numerical simulation achievements on the basis of density ratios and spurious currents is used for presentation of the details of phase separation in these non-ideal single-component systems. The paper demonstrates that the scheme for the inter-particle interaction force term as well as the force term incorporation method matters to achieve more accurate and stable results. The velocity shifting method is demonstrated as the force term incorporation method, among many, with accuracy and stability results. Kupershtokh scheme also makes it possible to achieve large density ratio (up to 104) and to reproduce the coexistence curve with high accuracy. Significant reduction of the spurious currents at vapor-liquid interface is another observation. High-density ratio and spurious current reduction resulted from the Redlich-Kwong-Soave and Peng-Robinson EOSs, in higher accordance with the Maxwell construction results.

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

PubMed

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Chiarotti, Guido L; Cococcioni, Matteo; Dabo, Ismaila; Dal Corso, Andrea; de Gironcoli, Stefano; Fabris, Stefano; Fratesi, Guido; Gebauer, Ralph; Gerstmann, Uwe; Gougoussis, Christos; Kokalj, Anton; Lazzeri, Michele; Martin-Samos, Layla; Marzari, Nicola; Mauri, Francesco; Mazzarello, Riccardo; Paolini, Stefano; Pasquarello, Alfredo; Paulatto, Lorenzo; Sbraccia, Carlo; Scandolo, Sandro; Sclauzero, Gabriele; Seitsonen, Ari P; Smogunov, Alexander; Umari, Paolo; Wentzcovitch, Renata M

2009-09-30

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

Entropic multiple-relaxation-time multirange pseudopotential lattice Boltzmann model for two-phase flow

NASA Astrophysics Data System (ADS)

Qin, Feifei; Mazloomi Moqaddam, Ali; Kang, Qinjun; Derome, Dominique; Carmeliet, Jan

2018-03-01

An entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace's law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results. Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.

Soft thermal contributions to 3-loop gauge coupling

NASA Astrophysics Data System (ADS)

Laine, M.; Schicho, P.; Schröder, Y.

2018-05-01

We analyze 3-loop contributions to the gauge coupling felt by ultrasoft ("magnetostatic") modes in hot Yang-Mills theory. So-called soft/hard terms, originating from dimension-six operators within the soft effective theory, are shown to cancel 1097/1098 of the IR divergence found in a recent determination of the hard 3-loop contribution to the soft gauge coupling. The remaining 1/1098 originates from ultrasoft/hard contributions, induced by dimension-six operators in the ultrasoft effective theory. Soft 3-loop contributions are likewise computed, and are found to be IR divergent, rendering the ultrasoft gauge coupling non-perturbative at relative order O({α}s^{3/2}) . We elaborate on the implications of these findings for effective theory studies of physical observables in thermal QCD.

Study of superconducting state parameters of ternary metallic glasses through pseudopotential approach

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2008-04-01

A theoretical investigation on the screening dependence of the superconducting state parameters (SSPs) viz. the electron-phonon coupling strength λ, the Coulomb pseudopotential μ*, the transition temperature TC, the isotope effect exponent α and the effective interaction strength N0V of some ternary metallic glasses such as Ti50Be34Zr10, (Mo0.6Ru0.4)78B22, (Mo0.6Ru0.4)80B20, (Mo0.4Ru0.6)80P20, (Mo0.6Ru0.4)70Si30, (Mo0.6Ru0.4)84B16, (Mo0.6Ru0.4)72Si28, (Mo0.6Ru0.4)86B14, (Mo0.6Ru0.4)76Si24, (Mo0.6Ru0.4)78Si22, (Mo0.6Ru0.4)80Si20, (Mo0.6Ru0.4)82Si18 and (Mo0.6Ru0.4)80P20 is reported for the first time using Ashcroft's empty core (EMC) model potential. Five local field correction functions proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al (F) and Sarkar et al (S) are used in the present investigation to study the effect of screening on the aforesaid properties. It is observed that λ and TC are reasonably sensitive to the selection of the local field correction functions, whereas μ*, α and N0V show weak dependences on the local field correction functions. The transition temperature TC obtained from the H-local field correction function is found to be in excellent agreement with available experimental data. Also, the present results are found to be in qualitative agreement with other earlier reported data, which confirms the existence of the superconducting phase in the above ternary metallic glasses.

Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method

NASA Astrophysics Data System (ADS)

Yaakob, M. K.; Taib, M. F. M.; Lu, L.; Hassan, O. H.; Yahya, M. Z. A.

2015-11-01

The structural, electronic, elastic, and optical properties of BiFeO3 were investigated using the first-principles calculation based on the local density approximation plus U (LDA + U) method in the frame of plane-wave pseudopotential density functional theory. The application of self-interaction corrected LDA + U method improved the accuracy of the calculated properties. Results of structural, electronic, elastic, and optical properties of BiFeO3, calculated using the LDA + U method were in good agreement with other calculation and experimental data; the optimized choice of on-site Coulomb repulsion U was 3 eV for the treatment of strong electronic localized Fe 3d electrons. Based on the calculated band structure and density of states, the on-site Coulomb repulsion U had a significant effect on the hybridized O 2p and Fe 3d states at the valence and the conduction band. Moreover, the elastic stiffness tensor, the longitudinal and shear wave velocities, bulk modulus, Poisson’s ratio, and the Debye temperature were calculated for U = 0, 3, and 6 eV. The elastic stiffness tensor, bulk modulus, sound velocities, and Debye temperature of BiFeO3 consistently decreased with the increase of the U value.

Entropic multiple-relaxation-time multirange pseudopotential lattice Boltzmann model for two-phase flow

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

Qin, Feifei; Mazloomi Moqaddam, Ali; Kang, Qinjun

Here, an entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace’s law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results.more » Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.« less

Entropic multiple-relaxation-time multirange pseudopotential lattice Boltzmann model for two-phase flow

DOE PAGES

Qin, Feifei; Mazloomi Moqaddam, Ali; Kang, Qinjun; ...

2018-03-22

Here, an entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace’s law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results.more » Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.« less

Evolutionary sequences of very hot, low-mass, accreting white dwarfs with application to symbiotic variables and ultrasoft/supersoft low-luminosity x-ray sources

NASA Technical Reports Server (NTRS)

Sion, Edward M.; Starrfield, Sumner G.

1994-01-01

We present the first detailed model results of quasi-static evolutionary sequences of very hot low-mass white dwarfs accreting hydrogen-rich material at rates between 1 x 10(exp -7) and 1 x 10(exp -9) solar mass/yr. Most of the sequences were generated from starting models whose core thermal structures were not thermally relaxed in the thermal pulse cycle-averaged sense of an asymptotic giant branch stellar core. Hence, the evolution at constant accretion rate was not invariably characterized by series of identical shell flashes. Sequences exhibiting stable steady state nuclear burning at the accretion supply rate as well as sequences exhibiting recurrent thermonuclear shell flashes are presented and discussed. In some cases, the white dwarf accretors remain small (less than 10(exp 11) cm) and very hot even during the shell flash episode. They then experience continued but reduced hydrogen shell burning during the longer quiescent intervals while their surface temperatures increase both because of compressional heating and envelope structure readjustment in response to accretion over thousands of years. Both accretion and continued hydrogen burning power these models with luminosities of a few times 10(exp 37) ergs/s. We suggest that the physical properties of these model sequences are of considerable relevance to the observed outburst and quiescent behavior of those symbiotic variables and symbiotic novae containing low-mass white dwarfs. We also suggest that our models are relevant to the observational characteristics of the growing class of low-luminosity, supersoft/ultrasoft X-ray sources in globular clusters, and the Magellanic Clouds.

Study on electrical structure and magneto-optical properties of W-doped ZnO

NASA Astrophysics Data System (ADS)

Li, Yong; Hou, Qingyu; Zhao, Chunwang; Xu, Zhenchao

2018-04-01

For W-doping amounts ranging from 0.0417 to 0.0833, experimental UV-visible absorption spectra blue shift and red shift results have been reported in the literatures. However, there is few literature reported research on magnetic mechanism. To solve this problem, this study investigates the disagreement about blue shift and red shift results and research on magnetic mechanism. The band structures, density of states, absorption spectra and magnetism have been investigated using first-principles planewave ultrasoft pseudopotential method based on the density functional theory. The calculated results showed that increased W-doping amounts first increase the volumes, and then reduce the volumes, decrease the formation energies, and stabilize the doped system. The band gaps become narrower and the absorption spectrum exhibits a significant red shift in UV and visible light emission. Moreover, the covalent bond vertical to c-axis strengthens, and the ionic bond parallel to c-axis weakens. Increased W-doping amounts decrease the magnetism of doped system. The magnetism of doped system originates from the electron exchange among W-5d, O-2p and Zn-3d orbitals of the W-doped ZnO. In W double-doped system, the ferromagnetic Curie temperature can be above room temperature when the doped system has a longer W-W distance.

Electron Transfer Mechanism in Gold Surface Modified with Self-Assembly Monolayers from First Principles

NASA Astrophysics Data System (ADS)

Lima, Filipe C. D. A.; Iost, Rodrigo M.; Crespilho, Frank N.; Caldas, Marília J.; Calzolari, Arrigo; Petrilli, Helena M.

2013-03-01

We report the investigation of electron tunneling mechanism of peptide ferrocenyl-glycylcystamine self-assembled monolayers (SAMs) onto Au (111) electrode surfaces. Recent experimental investigations showed that electron transfer in peptides can occur across long distances by separating the donor from the acceptor. This mechanism can be further fostered by the presence of electron donor terminations of Fc terminal units on SAMs but the charge transfer mechanism is still not clear. We study the interaction of the peptide ferrocenyl-glycylcystamine on the Au (111) from first principles calculations to evaluate the electron transfer mechanism. For this purpose, we used the Kohn Sham (KS) scheme for the Density Functional Theory (DFT) as implemented in the Quantum-ESPRESSO suit of codes, using Vandebilt ultrasoft pseudopotentials and GGA-PBE exchange correlation functional to evaluate the ground-state atomic and electronic structure of the system. The analysis of KS orbital at the Fermi Energy showed high electronic density localized in Fc molecules and the observation of a minor contribution from the solvent and counter ion. Based on the results, we infer evidences of electron tunneling mechanism from the molecule to the Au(111). We acknowledge FAPESP for grant support. Also, LCCA/USP, RICE and CENAPAD for computational resources.

Exact exchange plane-wave-pseudopotential calculations for slabs: Extending the width of the vacuum

NASA Astrophysics Data System (ADS)

Engel, Eberhard

2018-04-01

Standard plane-wave pseudopotential (PWPP) calculations for slabs such as graphene become extremely demanding, as soon as the exact exchange (EXX) of density functional theory is applied. Even if the Krieger-Li-Iafrate (KLI) approximation for the EXX potential is utilized, such EXX-PWPP calculations suffer from the fact that an accurate representation of the occupied states throughout the complete vacuum between the replicas of the slab is required. In this contribution, a robust and efficient extension scheme for the PWPP states is introduced, which ensures the correct exponential decay of the slab states in the vacuum for standard cutoff energies and therefore facilitates EXX-PWPP calculations for very wide vacua and rather thick slabs. Using this scheme, it is explicitly verified that the Slater component of the EXX/KLI potential decays as -1 /z over an extended region sufficiently far from the surface (assumed to be perpendicular to the z direction) and from the middle of the vacuum, thus reproducing the asymptotic behavior of the exact EXX potential of a single slab. The calculations also reveal that the orbital-shift component of the EXX/KLI potential is quite sizable in the asymptotic region. In spite of the long-range exchange potential, the replicas of the slab decouple rather quickly with increasing width of the vacuum. Relying on the identity of the work function with the Fermi energy obtained with a suitably normalized total potential, the present EXX/KLI calculations predict work functions for both graphene and the Si(111) surface which are substantially larger than the corresponding experimental data. Together with the size of the orbital-shift potential in the asymptotic region, the very large EXX/KLI work functions indicate a failure of the KLI approximation for nonmetallic slabs.

Effects on the magnetic and optical properties of Co-doped ZnO at different electronic states

NASA Astrophysics Data System (ADS)

Huo, Qingyu; Xu, Zhenchao; Qu, Linfeng

2017-12-01

Both blue and red shifts in the absorption spectrum of Co-doped ZnO have been reported at a similar concentration range of doped Co. Moreover, the sources of magnetism of Co-doped ZnO are controversial. To solve these problems, the geometry optimization and energy of different Co-doped ZnO systems were calculated at the states of electron spin polarization and nonspin polarization by adopting plane-wave ultra-soft pseudopotential technology based on density function theory. At the state of electron nonspin polarization, the total energies increased as the concentration of Co-doped increased. The doped systems also became unstable. The formation energies increased and doping became difficult. Furthermore, the band gaps widened and the absorption spectrum exhibited a blue shift. The band gaps were corrected by local-density approximation + U at the state of electron spin polarization. The magnetic moments of the doped systems weakened as the concentration of doped Co increased. The magnetic moments were derived from the coupling effects of sp-d. The band gaps narrowed and the absorption spectrum exhibited a red shift. The inconsistencies of the band gaps and absorption spectrum at the states of electron spin polarization and nonspin polarization were first discovered in this research, and the sources of Co-doped ZnO magnetism were also reinterpreted.

First-principles study on the electronic, elastic and thermodynamic properties of three novel germanium nitrides

NASA Astrophysics Data System (ADS)

Yuping, Cang; Xiaoling, Yao; Dong, Chen; Fan, Yang; Huiming, Yang

2016-07-01

The ultrasoft pseudo-potential plane wave method combined with the quasi-harmonic approach have been used to study the electronic, elastic and thermodynamic properties of the tetragonal, monoclinic and orthorhombic Ge3N4. The negative formation enthalpies, the satisfactory of Born's criteria and the linear variations of elastic constants with pressure indicate that the three polymorphs can retain their stabilities in the pressure range of 0-25 GPa. The three Ge3N4 are brittle solids at 0 GPa, while they behave in ductile manners in the pressure range of 5-25 GPa. t- and o-Ge3N4 are hard materials but anisotropic. m-Ge3N4 has the largest ductility among the three phases. The results reveal that m-Ge3N4 belongs to an indirect band gap semiconductor, while t- and o-Ge3N4 have direct band gaps. For the thermal properties, several interesting features can be observed above 300 K. o-Ge3N4 exhibits the largest heat capacity, while m-Ge3N4 shows the highest Debye temperature. The results predicted in this work can provide reference data for future experiments. Project supported by the National Natural Science Foundation of China (Nos. 61475132, 11475143, 61501392, 11304141) and the National Training Programs of Innovation and Entrepreneurship for Undergraduates (No. 201510477001).

Thermal conductivity of wurtzite and zinc blende cubic phases of BeO from ab initio calculations

NASA Astrophysics Data System (ADS)

Malakkal, Linu; Szpunar, Barbara; Siripurapu, Ravi Kiran; Zuniga, Juan Carlos; Szpunar, Jerzy A.

2017-03-01

The structural, mechanical, thermal and thermodynamic properties of Beryllium oxide (BeO) in the zinc blende (ZB) and wurtzite (WZ) form have been calculated using the density functional theory (DFT) in the general gradient approximation (GGA). The ground state structural and elastic properties of wurtzite BeO (w-BeO) is calculated using the new GGA ultrasoft pseudopotentials for solids (pbesol); the simulated results have shown excellent agreement with the experiments. The thermodynamic properties are studied using quasi-harmonic approximation (QHA), and the predicted properties agree well for the WZ phase for which the experimental data are available, while for ZB phase it remains to be validated with future experiments. Both Boltzmann transport equation (BTE) and Slack model were used to calculate the lattice thermal conductivity of wurtzite BeO (w-BeO). Furthermore, the thermal conductivity along the crystallographic 'a' and 'c' axis of wurtzite BeO is investigated using BTE. Our calculation of w-BeO agrees well with the available experimental measurements. Apart from these studies on w-BeO, we have also compared the mechanical, structural and phonon dispersions of z-BeO with previously reported theoretical studies. Additionally we report the volume thermal expansion and the heat capacity at constant pressure of z-BeO for the first time and the bulk thermal conductivity of zinc blende BeO (z-BeO) using BTE.

Modeling thermal inkjet and cell printing process using modified pseudopotential and thermal lattice Boltzmann methods.

PubMed

Sohrabi, Salman; Liu, Yaling

2018-03-01

Pseudopotential lattice Boltzmann methods (LBMs) can simulate a phase transition in high-density ratio multiphase flow systems. If coupled with thermal LBMs through equation of state, they can be used to study instantaneous phase transition phenomena with a high-temperature gradient where only one set of formulations in an LBM system can handle liquid, vapor, phase transition, and heat transport. However, at lower temperatures an unrealistic spurious current at the interface introduces instability and limits its application in real flow system. In this study, we proposed new modifications to the LBM system to minimize a spurious current which enables us to study nucleation dynamic at room temperature. To demonstrate the capabilities of this approach, the thermal ejection process is modeled as one example of a complex flow system. In an inkjet printer, a thermal pulse instantly heats up the liquid in a microfluidic chamber and nucleates bubble vapor providing the pressure pulse necessary to eject droplets at high speed. Our modified method can present a more realistic model of the explosive vaporization process since it can also capture a high-temperature/density gradient at nucleation region. Thermal inkjet technology has been successfully applied for printing cells, but cells are susceptible to mechanical damage or death as they squeeze out of the nozzle head. To study cell deformation, a spring network model, representing cells, is connected to the LBM through the immersed boundary method. Looking into strain and stress distribution of a cell membrane at its most deformed state, it is found that a high stretching rate effectively increases the rupture tension. In other words, membrane deformation energy is released through creation of multiple smaller nanopores rather than big pores. Overall, concurrently simulating multiphase flow, phase transition, heat transfer, and cell deformation in one unified LB platform, we are able to provide a better insight into the

Modeling thermal inkjet and cell printing process using modified pseudopotential and thermal lattice Boltzmann methods

NASA Astrophysics Data System (ADS)

Sohrabi, Salman; Liu, Yaling

2018-03-01

Pseudopotential lattice Boltzmann methods (LBMs) can simulate a phase transition in high-density ratio multiphase flow systems. If coupled with thermal LBMs through equation of state, they can be used to study instantaneous phase transition phenomena with a high-temperature gradient where only one set of formulations in an LBM system can handle liquid, vapor, phase transition, and heat transport. However, at lower temperatures an unrealistic spurious current at the interface introduces instability and limits its application in real flow system. In this study, we proposed new modifications to the LBM system to minimize a spurious current which enables us to study nucleation dynamic at room temperature. To demonstrate the capabilities of this approach, the thermal ejection process is modeled as one example of a complex flow system. In an inkjet printer, a thermal pulse instantly heats up the liquid in a microfluidic chamber and nucleates bubble vapor providing the pressure pulse necessary to eject droplets at high speed. Our modified method can present a more realistic model of the explosive vaporization process since it can also capture a high-temperature/density gradient at nucleation region. Thermal inkjet technology has been successfully applied for printing cells, but cells are susceptible to mechanical damage or death as they squeeze out of the nozzle head. To study cell deformation, a spring network model, representing cells, is connected to the LBM through the immersed boundary method. Looking into strain and stress distribution of a cell membrane at its most deformed state, it is found that a high stretching rate effectively increases the rupture tension. In other words, membrane deformation energy is released through creation of multiple smaller nanopores rather than big pores. Overall, concurrently simulating multiphase flow, phase transition, heat transfer, and cell deformation in one unified LB platform, we are able to provide a better insight into the

Anatase-rutile phase transformation of titanium dioxide bulk material: a DFT + U approach

NASA Astrophysics Data System (ADS)

Vu, Nam H.; Le, Hieu V.; Cao, Thi M.; Pham, Viet V.; Le, Hung M.; Nguyen-Manh, Duc

2012-10-01

The anatase-rutile phase transformation of TiO2 bulk material is investigated using a density functional theory (DFT) approach in this study. According to the calculations employing the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Vanderbilt ultrasoft pseudopotential, it is suggested that the anatase phase is more energetically stable than rutile, which is in variance with the experimental observations. Consequently, the DFT + U method is employed in order to predict the correct structural stability in titania from electronic-structure-based total energy calculations. The Hubbard U term is determined by examining the band structure of rutile with various values of U from 3 to 10 eV. At U = 5 eV, a theoretical bandgap for rutile is obtained as 3.12 eV, which is in very good agreement with the reported experimental bandgap. Hence, we choose the DFT + U method (with U = 5 eV) to investigate the transformation pathway using the newly-developed solid-state nudged elastic band (ss-NEB) method, and consequently obtain an intermediate transition structure that is 9.794 eV per four-TiO2 above the anatase phase. When the Ti-O bonds in the transition state are examined using charge density analysis, seven Ti-O bonds (out of 24 bonds in the anatase unit cell) are broken, and this result is in excellent agreement with a previous experimental study (Penn and Banfield 1999 Am. Miner. 84 871-6).

Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search.

PubMed

Skripnikov, L V

2016-12-07

A precise theoretical study of the electronic structure of heavy atom diatomic molecules is of key importance to interpret the experiments in the search for violation of time-reversal (T) and spatial-parity (P) symmetries of fundamental interactions in terms of the electron electric dipole moment, eEDM, and dimensionless constant, k T,P , characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction. The ACME collaboration has recently improved limits on these quantities using a beam of ThO molecules in the electronic H 3 Δ 1 state [J. Baron et al., Science 343, 269 (2014)]. We apply the combined direct relativistic 4-component and two-step relativistic pseudopotential/restoration approaches to a benchmark calculation of the effective electric field, E eff , parameter of the T,P-odd pseudoscalar-scalar interaction, W T,P , and hyperfine structure constant in Δ13 state of the ThO molecule. The first two parameters are required to interpret the experimental data in terms of the eEDM and k T,P constant. We have investigated the electron correlation for all of the 98 electrons of ThO simultaneously up to the level of the coupled cluster with single, double, and noniterative triple amplitudes, CCSD(T), theory. Contributions from iterative triple and noniterative quadruple cluster amplitudes for the valence electrons have been also treated. The obtained values are E eff = 79.9 GV/cm, W T,P = 113.1 kHz. The theoretical uncertainty of these values is estimated to be about two times smaller than that of our previous study [L. V. Skripnikov and A. V. Titov, J. Chem. Phys., 142, 024301 (2015)]. It was found that the correlation of the inner- and outer-core electrons contributes 9% to the effective electric field. The values of the molecule frame dipole moment of the Δ13 state and the H 3 Δ 1 →X 1 Σ + transition energy of ThO calculated within the same methods are in a very good agreement with the experiment.

Density-functional formulation of the generalized pseudopotential theory. III. Transition-metal interatomic potentials

NASA Astrophysics Data System (ADS)

Moriarty, John A.

1988-08-01

The first-principles, density-functional version of the generalized pseudopotential theory (GPT) developed in papers I and II of this series [Phys. Rev. B 16, 2537 (1977); 26, 1754 (1982)] for empty- and filled-d-band metals is here extended to pure transition metals with partially filled d bands. The present focus is on a rigorous, real-space expansion of the bulk total energy in terms of widely transferable, structure-independent interatomic potentials, including both central-force pair interactions and angular-force triplet and quadruplet interactions. To accomplish this expansion, a specialized set of starting equations is derived from the basic local-density formalism for a pure metal, including refined expansions for the exchange-correlation terms and a simplified yet accurate representation of the cohesive energy. The parent pseudo-Green's-function formalism of the GPT is then used to develop these equations in a plane-wave, localized-d-state basis. In this basis, the cohesive energy divides quite naturally into a large volume component and a smaller structural component. The volume component,which includes all one-ion intra-atomic energy contributions, already gives a good description of the cohesion in lowest order. The structural component is expanded in terms of weak interatomic matrix elements and gives rise to a multi-ion series which establishes the interatomic potentials. Special attention is focused on the dominant d-electron contributions to this series and complete formal results for the two-ion, three-ion, and four-ion d-state potentials (vd2, vd3, and vd4) are derived. In addition, a simplified model is used to demonstrate that while vd3 can be of comparable importance to vd2, vd4 is inherently small and the series is rapidly convergent beyond three-ion interactions. Analytic model forms are also derived for vd2 and vd3 in the case of canonical d bands. In this limit, vd2 is purely attractive and varies with interatomic distance as r-10, while

Metallic lithium by quantum Monte Carlo

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

Sugiyama, G.; Zerah, G.; Alder, B.J.

Lithium was chosen as the simplest known metal for the first application of quantum Monte Carlo methods in order to evaluate the accuracy of conventional one-electron band theories. Lithium has been extensively studied using such techniques. Band theory calculations have certain limitations in general and specifically in their application to lithium. Results depend on such factors as charge shape approximations (muffin tins), pseudopotentials (a special problem for lithium where the lack of rho core states requires a strong pseudopotential), and the form and parameters chosen for the exchange potential. The calculations are all one-electron methods in which the correlation effectsmore » are included in an ad hoc manner. This approximation may be particularly poor in the high compression regime, where the core states become delocalized. Furthermore, band theory provides only self-consistent results rather than strict limits on the energies. The quantum Monte Carlo method is a totally different technique using a many-body rather than a mean field approach which yields an upper bound on the energies. 18 refs., 4 figs., 1 tab.« less

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

Rakhecha, Shalu, E-mail: shalurakhecha@yahoo.com; Vyas, P. R.; Gohel, V. B.

In the present communication, we have computed static and dynamic properties (binding energy-E, bulk modulus-B and second moment- ) as well as first order pressure induced phase transition (FCC-BCC) using local form of pseudopotential for Calcium and Strontium. The form of pseudopotential used for the computation is directly extracted from Generalized Pseudopotential Theory (GPT) which contains three parameters (r{sub c}, r{sub d} and β). We have suggested a simple method using which pseudopotential is determined by single parameter (β). Our computed results for binding energy and bulk modulii are in excellent agreement with experimental findings and are better than othermore » theoretical results. The present study confirms that s-d hybridization is accounted properly in the presently used pseudopotential and can be extended for the study of lattice mechanical properties of these metals.« less

Power counting and modes in SCET

NASA Astrophysics Data System (ADS)

Goerke, Raymond; Luke, Michael

2018-02-01

We present a formulation of soft-collinear effective theory (SCET) in the two-jet sector as a theory of decoupled sectors of QCD coupled to Wilson lines. The formulation is manifestly boost-invariant, does not require the introduction of ultrasoft modes at the hard matching scale Q, and has manifest power counting in inverse powers of Q. The spurious infrared divergences which arise in SCET when ultrasoft modes are not included in loops disappear when the overlap between the sectors is correctly subtracted, in a manner similar to the familiar zero-bin subtraction of SCET. We illustrate this approach by analyzing deep inelastic scattering in the endpoint region in SCET and comment on other applications.

Ideal flux field dielectric concentrators.

PubMed

García-Botella, Angel

2011-10-01

The concept of the vector flux field was first introduced as a photometrical theory and later developed in the field of nonimaging optics; it has provided new perspectives in the design of concentrators, overcoming standard ray tracing techniques. The flux field method has shown that reflective concentrators with the geometry of the field lines achieve the theoretical limit of concentration. In this paper we study the role of surfaces orthogonal to the field vector J. For rotationally symmetric systems J is orthogonal to its curl, and then a family of surfaces orthogonal to the lines of J exists, which can be called the family of surfaces of constant pseudopotential. Using the concept of the flux tube, it is possible to demonstrate that refractive concentrators with the shape of these pseudopotential surfaces achieve the theoretical limit of concentration.

Prolongation structures of nonlinear evolution equations

NASA Technical Reports Server (NTRS)

Wahlquist, H. D.; Estabrook, F. B.

1975-01-01

A technique is developed for systematically deriving a 'prolongation structure' - a set of interrelated potentials and pseudopotentials - for nonlinear partial differential equations in two independent variables. When this is applied to the Korteweg-de Vries equation, a new infinite set of conserved quantities is obtained. Known solution techniques are shown to result from the discovery of such a structure: related partial differential equations for the potential functions, linear 'inverse scattering' equations for auxiliary functions, Backlund transformations. Generalizations of these techniques will result from the use of irreducible matrix representations of the prolongation structure.

The stability of alloying additions in Zirconium

NASA Astrophysics Data System (ADS)

Lumley, S. C.; Murphy, S. T.; Burr, P. A.; Grimes, R. W.; Chard-Tuckey, P. R.; Wenman, M. R.

2013-06-01

The interactions of Cr, Fe, Nb, Ni, Sn, V and Y with Zr are simulated using density functional theory. Thermodynamic stabilities of various different Zr based intermetallic compounds, including multiple Laves phase structures and solutions of alloying additions in both α and β-Zr were investigated. The thermodynamic driving forces in this system can be correlated with trends in atomic radii and the relative electronegativities of the different species. Formation energies of Fe, Ni and Sn based intermetallic compounds were found to be negative, and the ZrFe and ZrNi intermetallics were metastable. Most elements displayed negative energies of solution in β-Zr but positive energies in the α-phase, with the exception of Sn (which was negative for both) and Y (which was positive for both). Solutions formed from intermetallics showed a similar trend. Cr -3s23p64s13d5. Fe -4s23d6. Nb -4s24p65s14d4. Ni -4s23d8. Sn -5s25p2. V -3s23p64s23d3. Y -4s24p65s24d1. Zr -4s24p65s24d2. The pseudopotential scheme used is "on-the-fly" generation, in which an isolated all-electron calculation is carried out before the main calculation and used as a starting point to generate a pseudopotential. This was carried out for all pseudopotentials except Cr and V, as the default on-the-fly pseudopotentials for these elements required a much higher cut-off energy. Instead, standard ultrasoft pseudopotentials, as found in the CASTEP pseudopotential library, were used for Cr and V. All pseudopotentials (both on-the-fly and library) are of the ultrasoft type [15], and so are compatible with each-other. Exchange-correlation was modelled using the Perdew, Burke and Ernzerhof formalisation of the Generalised Gradient Approximation [16].A series of simulations were run to establish an appropriate basis set cut-off energy, and the density of sampling in the Brillouin zone. The results were converged to within two decimal places for a cut-off energy of 450 eV and a k-point spacing of 0.003 nm-1. The k

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.

2017-12-01

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

Theoretical Investigations of Si-Ge Alloys in P42/ncm Phase: First-Principles Calculations

PubMed Central

Ma, Zhenyang; Liu, Xuhong; Yu, Xinhai; Shi, Chunlei; Yan, Fang

2017-01-01

The structural, mechanical, anisotropic, electronic and thermal properties of Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase are investigated in this work. The calculations have been performed with an ultra-soft pseudopotential by using the generalized gradient approximation and local density approximation in the framework of density functional theory. The achieved results for the lattice constants and band gaps of P42/ncm-Si and P42/ncm-Ge in this research have good accordance with other results. The calculated elastic constants and elastic moduli of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase are better than that of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/mnm phase. The Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase exhibit varying degrees of mechanical anisotropic properties in Poisson’s ratio, shear modulus, Young’s modulus, and universal anisotropic index. The band structures of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase show that they are all indirect band gap semiconductors with band gap of 1.46 eV, 1.25 eV, 1.36 eV and 1.00 eV, respectively. In addition, we also found that the minimum thermal conductivity κmin of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase exhibit different degrees of anisotropic properties in (001), (010), (100) and (01¯0) planes. PMID:28772964

Study on the effects of Ga-2N high co-doping and preferred orientation on the stability, bandgap and absorption spectrum of ZnO

NASA Astrophysics Data System (ADS)

Hou, Qing-Yu; Li, Wen-Cai; Qu, Ling-Feng; Zhao, Chun-Wang

2017-06-01

Currently, the stability and visible light properties of Ga-2N co-doped ZnO systems have been studied extensively by experimental analysis and theoretical calculations. However, previous theoretical calculations arbitrarily assigned Ga- and 2N-doped sites in ZnO. In addition, the most stable and possible doping orientations of doped systems have not been fully and systematically considered. Therefore, in this paper, the electron structure and absorption spectra of the unit cells of doped and pure systems were calculated by first-principles plane-wave ultrasoft pseudopotential with the GGA+U method. Calculations were performed for pure ZnO, Ga-2N supercells heavily co-doped with Zn1-xGaxO1-yNy (x = 0.03125 - 0.0625, y = 0.0625 - 0.125) under different co-doping orientations and conditions, and the Zn16GaN2O14 interstitial model. The results indicated that under different orientations and constant Ga-2N co-doping concentrations, the systems co-doped with Ga-N atoms vertically oriented to the c-axis and with another N atom located in the nearest-neighboring site exhibited higher stability over the others, thus lowering formation energy and facilitating doping. Moreover, Ga-interstitial- and 2N-co-doped ZnO systems easily formed chemical compounds. Increasing co-doping concentration while the co-doping method remained constant decreased doped system volume and lowered formation energies. Meantime, co-doped systems were more stable and doping was facilitated. The bandgap was also narrower and red shifting of the absorption spectrum was more significant. These results agreed with previously reported experimental results. In addition, the absorption spectra of Ga-interstitial- and 2N-co-doped ZnO both blue shifted in the UV region compared with that of the pure ZnO system.

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

NASA Astrophysics Data System (ADS)

Motamarri, Phani; Gavini, Vikram

2018-04-01

We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

Ab-initio study of liquid systems: Concentration dependence of electrical resistivity of binary liquid alloy Rb1-xCsx

NASA Astrophysics Data System (ADS)

Thakur, Anil; Sharma, Nalini; Chandel, Surjeet; Ahluwalia, P. K.

2013-02-01

The electrical resistivity (ρL) of Rb1-XCsX binary alloys has been made calculated using Troullier Martins ab-initio pseudopotentials. The present results of the electrical resistivity (ρL) of Rb1-XCsX binary alloys have been found in good agreement with the experimental results. These results suggest that ab-initio approach for calculating electrical resistivity is quite successful in explaining the electronic transport properties of binary Liquid alloys. Hence ab-initio pseudopotentials can be used instead of model pseudopotentials having problem of transferability.

Effective core potential calculations on small molecules containing transition metal atoms

NASA Astrophysics Data System (ADS)

Gropen, O.; Wahlgren, U.; Pettersson, L.

1982-04-01

A series of test calculations on diatomic oxides and hydrides of Sc, Ti, Cr, Ni and Zn have been carried out in order to test the reliability of some pseudopotential methods. Several different forms of some pseudopotential operators were used. Only the highest valence orbitals of each atomic symmetry were explicitly included in the calculations. The results indicate that there are problems associated with all the investigated operators particularly for the lighter transition elements. It is suggested that more reliable results may be obtained with pseudopotential methods using smaller cores.

Magnetic resonance force microscopy of paramagnetic electron spins at millikelvin temperatures.

PubMed

Vinante, A; Wijts, G; Usenko, O; Schinkelshoek, L; Oosterkamp, T H

2011-12-06

Magnetic resonance force microscopy (MRFM) is a powerful technique to detect a small number of spins that relies on force detection by an ultrasoft magnetically tipped cantilever and selective magnetic resonance manipulation of the spins. MRFM would greatly benefit from ultralow temperature operation, because of lower thermomechanical noise and increased thermal spin polarization. Here we demonstrate MRFM operation at temperatures as low as 30 mK, thanks to a recently developed superconducting quantum interference device (SQUID)-based cantilever detection technique, which avoids cantilever overheating. In our experiment, we detect dangling bond paramagnetic centres on a silicon surface down to millikelvin temperatures. Fluctuations of such defects are supposedly linked to 1/f magnetic noise and decoherence in SQUIDs, as well as in several superconducting and single spin qubits. We find evidence that spin diffusion has a key role in the low-temperature spin dynamics.

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

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

Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif, E-mail: ertekin@illinois.edu

2015-12-14

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlledmore » and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.« less

Interaction and particle{endash}hole symmetry of Laughlin quasiparticles

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

Wojs, Arkadiusz

2001-06-15

The pseudopotentials describing interaction of Laughlin quasielectrons (QE) and quasiholes (QH) in an infinite fractional quantum Hall system are studied. The QE and QH pseudopotentials are similar, which suggests the (approximate) particle{endash}hole symmetry recovered in the thermodynamical limit. The problem of the hypothetical symmetry-breaking QE hard-core repulsion is resolved by the estimate that the {open_quotes}forbidden{close_quotes} QE pair state has too high an energy and is unstable. Strong oscillations of the QE and QH pseudopotentials persist in an infinite system, and the analogous QE and QH pair states with small relative angular momentum and nearly vanishing interaction energy are predicted.

Ultrahigh- and high-speed photography, videography, and photonics '91; Proceedings of the Meeting, San Diego, CA, July 24-26, 1991

NASA Astrophysics Data System (ADS)

Jaanimagi, Paul A.

1992-01-01

This volume presents papers grouped under the topics on advances in streak and framing camera technology, applications of ultrahigh-speed photography, characterizing high-speed instrumentation, high-speed electronic imaging technology and applications, new technology for high-speed photography, high-speed imaging and photonics in detonics, and high-speed velocimetry. The papers presented include those on a subpicosecond X-ray streak camera, photocathodes for ultrasoft X-ray region, streak tube dynamic range, high-speed TV cameras for streak tube readout, femtosecond light-in-flight holography, and electrooptical systems characterization techniques. Attention is also given to high-speed electronic memory video recording techniques, high-speed IR imaging of repetitive events using a standard RS-170 imager, use of a CCD array as a medium-speed streak camera, the photography of shock waves in explosive crystals, a single-frame camera based on the type LD-S-10 intensifier tube, and jitter diagnosis for pico- and femtosecond sources.

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

Kent, Paul R.; Krogel, Jaron T.

Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energymore » and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+/4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Finally, our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.« less

Supplementary Material for Finding the Stable Structures of N1-xWX with an Ab-initio High-Throughput Approach

DTIC Science & Technology

2015-05-08

around errors ENMAX=560 # 1.4*ENMAX (400) of pseudopotentials LREAL=.FALSE. # reciprocal space projection technique EDIFF=1E-6 # high accuracy...required ALGO=Fast # ALGO = Fast SYMPREC=1e-7 # Precise Symmetry ISPIN=1 # SPIN=OFF ISMEAR=-1 # Fermi broadening SIGMA =0.0272 # About 0.002 Ry The vdW-DF29...GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S

Ultrasoft microgels displaying emergent platelet-like behaviours

NASA Astrophysics Data System (ADS)

Brown, Ashley C.; Stabenfeldt, Sarah E.; Ahn, Byungwook; Hannan, Riley T.; Dhada, Kabir S.; Herman, Emily S.; Stefanelli, Victoria; Guzzetta, Nina; Alexeev, Alexander; Lam, Wilbur A.; Lyon, L. Andrew; Barker, Thomas H.

2014-12-01

Efforts to create platelet-like structures for the augmentation of haemostasis have focused solely on recapitulating aspects of platelet adhesion; more complex platelet behaviours such as clot contraction are assumed to be inaccessible to synthetic systems. Here, we report the creation of fully synthetic platelet-like particles (PLPs) that augment clotting in vitro under physiological flow conditions and achieve wound-triggered haemostasis and decreased bleeding times in vivo in a traumatic injury model. PLPs were synthesized by combining highly deformable microgel particles with molecular-recognition motifs identified through directed evolution. In vitro and in silico analyses demonstrate that PLPs actively collapse fibrin networks, an emergent behaviour that mimics in vivo clot contraction. Mechanistically, clot collapse is intimately linked to the unique deformability and affinity of PLPs for fibrin fibres, as evidenced by dissipative particle dynamics simulations. Our findings should inform the future design of a broader class of dynamic, biosynthetic composite materials.

Cooperative dynamics in ultrasoft 2D crystals

NASA Astrophysics Data System (ADS)

Sprakel, Joris; van der Meer, Berend; Dijkstra, Marjolein; van der Gucht, Jasper

2015-03-01

The creation, annihilation, and diffusion of defects in crystal lattices play an important role during crystal melting and deformation. Although it is well understood how defects form and react when crystals are subjected to external stresses, it remains unclear how crystals cope with internal stresses. We report a study in which we create a highly localized internal stress, by means of optical tweezing, in a crystal formed from micrometer-sized colloidal spheres and directly observe how the solid reacts using microscopy. We find that, even though the excitation is highly localized, a collective dance of colloidal particles results; these collective modes take the form of closed rings or open-ended strings, depending on the sequence of events which nucleate the rearrangements. Surprisingly, we find from Brownian Dynamics simulations that these cooperative dynamics are thermally-activated modes inherent to the crystal, and can even occur through a single, sufficiently large thermal fluctuation, resulting in the irreversible displacement of 100s of particles from their lattice sites.

Two atoms in an anisotropic harmonic trap

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

Idziaszek, Z.; Centrum Fizyki Teoretycznej, Polska Akademia Nauk, 02-668 Warsaw; Calarco, T.

2005-05-15

We consider the system of two interacting atoms confined in axially symmetric harmonic trap. Within the pseudopotential approximation, we solve the Schroedinger equation exactly, discussing the limits of quasi-one-and quasi-two-dimensional geometries. Finally, we discuss the application of an energy-dependent pseudopotential, which allows us to extend the validity of our results to the case of tight traps and large scattering lengths.

First-Principle Calculation of Quasiparticle Excitations and Optical Absorption in NiO

NASA Astrophysics Data System (ADS)

Li, Je-Luen; Rignanese, Gian-Marco; Louie, Steven G.

2001-03-01

We present a first-principle study of the quasiparticle excitations and optical absorption spectrum in NiO. The ground state electronic structure is calculated with the generalized gradient approximation in density functional theory and ab initio pseudopotential. The quasiparticle energies are then computed employing the GW approximation. In addition to comparing to photoemisson result, comparison between the measured and calculated complex dielectric function helps to identify the onset of excitations in this system. We illustrate some subtleties of pseudopotential calculations: the effect of including 3 s and 3p electrons in Ni pseudopotential; the difference between using velocity and momentum operators in the RPA dielectric function. Finally, we discuss a recent effort to solve the Bethe-Salpeter equation for the optical spectrum in this spin polarized system to address the remaining discrepancy between theory and experiment.

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

NASA Astrophysics Data System (ADS)

Hung, Linda; Huang, Chen; Shin, Ilgyou; Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.

2010-12-01

: Intel with ifort; AMD Opteron with pathf90 Operating system: Linux Has the code been vectorized or parallelized?: Yes. Parallelization is implemented through domain composition using MPI. RAM: Problem dependent, but 2 GB is sufficient for up to 10,000 ions. Classification: 7.3 External routines: FFTW 2.1.5 ( http://www.fftw.org) Catalogue identifier of previous version: AEBN_v1_0 Journal reference of previous version: Comput. Phys. Comm. 179 (2008) 839 Does the new version supersede the previous version?: Yes Nature of problem: Given a set of coordinates describing the initial ion positions under periodic boundary conditions, recovers the ground state energy, electron density, ion positions, and cell lattice vectors predicted by orbital-free density functional theory. The computation of all terms is effectively linear scaling. Parallelization is implemented through domain decomposition, and up to ˜10,000 ions may be included in the calculation on just a single processor, limited by RAM. For example, when optimizing the geometry of ˜50,000 aluminum ions (plus vacuum) on 48 cores, a single iteration of conjugate gradient ion geometry optimization takes ˜40 minutes wall time. However, each CG geometry step requires two or more electron density optimizations, so step times will vary. Solution method: Computes energies as described in text; minimizes this energy with respect to the electron density, ion positions, and cell lattice vectors. Reasons for new version: To allow much larger systems to be simulated using PROFESS. Restrictions: PROFESS cannot use nonlocal (such as ultrasoft) pseudopotentials. A variety of local pseudopotential files are available at the Carter group website ( http://www.princeton.edu/mae/people/faculty/carter/homepage/research/localpseudopotentials/). Also, due to the current state of the kinetic energy functionals, PROFESS is only reliable for main group metals and some properties of semiconductors. Running time: Problem dependent: the test

Exact Exchange calculations for periodic systems: a real space approach

NASA Astrophysics Data System (ADS)

Natan, Amir; Marom, Noa; Makmal, Adi; Kronik, Leeor; Kuemmel, Stephan

2011-03-01

We present a real-space method for exact-exchange Kohn-Sham calculations of periodic systems. The method is based on self-consistent solutions of the optimized effective potential (OEP) equation on a three-dimensional non-orthogonal grid, using norm conserving pseudopotentials. These solutions can be either exact, using the S-iteration approach, or approximate, using the Krieger, Li, and Iafrate (KLI) approach. We demonstrate, using a variety of systems, the importance of singularity corrections and use of appropriate pseudopotentials.

Squishy nanotraps: hybrid cellulose nanocrystal-zirconium metallogels for controlled trapping of biomacromolecules.

PubMed

Sheikhi, A; van de Ven, T G M

2017-08-11

A brick-and-mortar-like ultrasoft nanocomposite metallogel is formed by crosslinking cellulose nanocrystals (CNC) with ammonium zirconium carbonate (AZC) to trap and reconfigure dextran, a model biomacromolecule. The bricks (CNC) reinforce the metallogel, compete with dextran in reacting with AZC, and decouple long-time dextran dynamics from network formation, while the mortar (AZC) imparts bimodality to the dextran diffusion.

Predicting lanthanide cluster properties: a comparison with the observed optical spectra of HO 2

NASA Astrophysics Data System (ADS)

Nemukhin, A. V.; Ermilov, A. Yu.; Petrukhina, M. A.; Klotzbücher, W. E.; Smets, J.

1997-10-01

Ab initio pseudopotential calculations for HO and HO 2 have been carried out in order to support an assignment of the bands observed in UV-visible spectra of matrix isolated holmium species. SCF, MCSCF and configuration interaction (CI) procedures have been used with quasirelativistic pseudopotentials to compute the ground and excited state energies of HO and HO 2, together with the dipole transition moments. For HO 2, using a Q = 11 pseudopotential (describing the holmium atom in the 4f 106s 25d 1 electronic state), two transitions from the ground state σg2σu2πu2 to the states with principal excitations σu → πg and π u → σ g∗ are predicted at 499 and 524 nm. These two lines, with predicted close intensities, correlate nicely with the observed features at 498/504 and 558/563nm in the spectrum of matrix-isolated HO 2.

Dr. John H. Hopps Jr. Defense Research Scholars Program

DTIC Science & Technology

2014-12-16

Summer 2011) Post -Graduation Plans • Employed as a mechanical engineer at Allegion. • Applying to graduate programs in industrial design and mechanical...Summer 2010) • Multi-Layer Mirror Design for Ultra-Soft X-Rays, Ecole Polytechnique (Summer 2011) Post -Graduation Plans • Post Baccalaureate Research...the year off to work while others planned on strengthening their applications by broadening their research skills in post baccalaureate programs

SIEST-A-RT: a study of vacancy diffusion in crystalline silicon using a local-basis first-principle (SIESTA) activation technique (ART).

NASA Astrophysics Data System (ADS)

El Mellouhi, Fedwa; Mousseau, Normand; Ordejón, Pablo

2003-03-01

We report on a first-principle study of vacancy-induced self-diffusion in crystalline silicon. Our simulations are performed on supercells containing 63 and 215 atoms. We generate the diffusion paths using the activation-relaxation technique (ART) [1], which can sample efficiently the energy landscape of complex systems. The forces and energy are evaluated using SIESTA [2], a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible numerical linear combination of atomic orbitals basis set. Combining these two methods allows us to identify diffusion paths that would not be reachable with this degree of accuracy, using other methods. After a full relaxation of the neutral vacancy, we proceed to search for local diffusion paths. We identify various mechanisms like the formation of the four fold coordinated defect, and the recombination of dangling bonds by WWW process. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.69 eV. This work is funded in part by NSERC and NATEQ. NM is a Cottrell Scholar of the Research Corporation. [1] G. T. Barkema and N. Mousseau, Event-based relaxation of continuous disordered systems, Phys. Rev. Lett. 77, 4358 (1996); N. Mousseau and G. T. Barkema, Traveling through potential energy landscapes of disordered materials: ART, Phys. Rev. E 57, 2419 (1998). [2] Density functional method for very large systems with LCAO basis sets D. Sánchez-Portal, P. Ordejón, E. Artacho and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).

RNA-LIM: a novel procedure for analyzing protein/single-stranded RNA propensity data with concomitant estimation of interface structure.

PubMed

Hall, Damien; Li, Songling; Yamashita, Kazuo; Azuma, Ryuzo; Carver, John A; Standley, Daron M

2015-03-01

RNA-LIM is a procedure that can analyze various pseudo-potentials describing the affinity between single-stranded RNA (ssRNA) ribonucleotides and surface amino acids to produce a coarse-grained estimate of the structure of the ssRNA at the protein interface. The search algorithm works by evolving an ssRNA chain, of known sequence, as a series of walks between fixed sites on a protein surface. Optimal routes are found by application of a set of minimal "limiting" restraints derived jointly from (i) selective sampling of the ribonucleotide amino acid affinity pseudo-potential data, (ii) limited surface path exploration by prior determination of surface arc lengths, and (iii) RNA structural specification obtained from a statistical potential gathered from a library of experimentally determined ssRNA structures. We describe the general approach using a NAST (Nucleic Acid Simulation Tool)-like approximation of the ssRNA chain and a generalized pseudo-potential reflecting the location of nucleic acid binding residues. Minimum and maximum performance indicators of the methodology are established using both synthetic data, for which the pseudo-potential defining nucleic acid binding affinity is systematically degraded, and a representative real case, where the RNA binding sites are predicted by the amplified antisense RNA (aaRNA) method. Some potential uses and extensions of the routine are discussed. RNA-LIM analysis programs along with detailed instructions for their use are available on request from the authors. Crown Copyright © 2014. Published by Elsevier Inc. All rights reserved.

Absolute sensitivity calibration of an extreme ultraviolet spectrometer for tokamak measurements

NASA Astrophysics Data System (ADS)

Guirlet, R.; Schwob, J. L.; Meyer, O.; Vartanian, S.

2017-01-01

An extreme ultraviolet spectrometer installed on the Tore Supra tokamak has been calibrated in absolute units of brightness in the range 10-340 Å. This has been performed by means of a combination of techniques. The range 10-113 Å was absolutely calibrated by using an ultrasoft-X ray source emitting six spectral lines in this range. The calibration transfer to the range 113-182 Å was performed using the spectral line intensity branching ratio method. The range 182-340 Å was calibrated thanks to radiative-collisional modelling of spectral line intensity ratios. The maximum sensitivity of the spectrometer was found to lie around 100 Å. Around this wavelength, the sensitivity is fairly flat in a 80 Å wide interval. The spatial variations of sensitivity along the detector assembly were also measured. The observed trend is related to the quantum efficiency decrease as the angle of the incoming photon trajectories becomes more grazing.

Quasiparticle interactions in fractional quantum Hall systems: Justification of different hierarchy schemes

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

Wojs, Arkadiusz; Institute of Physics, Wroclaw University of Technology, 50-370 Wroclaw,; Quinn, John J.

2000-01-15

The pseudopotentials describing the interactions of quasiparticles in fractional quantum Hall (FQH) states are studied. Rules for the identification of incompressible quantum fluid ground states are found, based upon the form of the pseudopotentials. States belonging to the Jain sequence {nu}=n(1+2pn){sup -1}, where n and p are integers, appear to be the only incompressible states in the thermodynamic limit, although other FQH hierarchy states occur for finite size systems. This explains the success of the composite Fermion picture. (c) 2000 The American Physical Society.

Cygnus X-1

NASA Astrophysics Data System (ADS)

Bolton, C.; Murdin, P.

2000-11-01

Cygnus X-1 is one of the strongest x-ray sources. It is the first celestial object for which we had reasonably convincing evidence that it is a BLACK HOLE. Its x-ray properties include an ultra-soft spectrum, compared to massive x-ray binaries containing a neutron star, rapid (˜1 s) flickering, and high/low flux states with different spectral characteristics. In 1971, a RADIO SOURCE appeared at...

Equilibrium carbon and hydrogen isotope fractionation in iron

NASA Astrophysics Data System (ADS)

Schauble, E. A.

2009-12-01

Recent theoretical and experimental studies (e.g., [1-3]) have suggested that Si- and Fe-isotopic signatures can be used to characterize the compositions and conditions of segregation of metallic cores in planetary interiors. This study expands the theoretical framework to include carbon and hydrogen, which may also be alloying elements. Hydrogen (D/H) and carbon (13C/12C) fractionations in iron-rich metallic melts are estimated by modeling analogous iron-rich crystals, i.e., dhcp-FeH and η-Fe2C. C- and H-atoms in these crystals are completely coordinated by iron. The driving energy for equilibrium fractionation is assumed to come from the reduction of vibrational frequencies when heavy isotopes are substituted for light ones; vibrations are assumed to be harmonic. This treatment is crude at high temperature, and for the relatively anharmonic vibrations typical of hydrogen-bearing substances, but may provide a reasonably accurate, semi-quantitative approximation of real fractionation behavior. Vibrational frequencies of all crystals are modeled with density functional theory, using gradient-corrected functionals and ultrasoft pseudopotentials. For both carbon and hydrogen, the models suggest that the metal phase will be strongly depleted in heavy isotopes. At 2000 K, 1 atm, η-Fe2C will have 3‰ lower 13C/12C than coexisting diamond. Combining this result with previous high-temperature theoretical and experimental studies (e.g., [4]), metal-graphite fractionation is expected to be very similar, while metal-CO2 fractionation will be almost twice as large, ca. -5‰. Deuterium/hydrogen fractionations are expected to be an order of magnitude larger, with 50-70‰ lower D/H in dhcp-FeH than in coexisting H2 gas at 2000 K, and approximately 100‰ lower D/H than water vapor. These fractionations are much larger than those inferred for silicon and iron, as expected given the differences in atomic mass. References: 1. Georg et al. (2007) Nature 447:1102; 2. Rustad & Yin

Effects on the optical properties and conductivity of Ag-N co-doped ZnO

NASA Astrophysics Data System (ADS)

Xu, Zhenchao; Hou, Qingyu; Qu, Lingfeng

2017-01-01

Nowadays, the studies of the effects on the optical bandgap, absorption spectrum, and electrical properties of Ag-N co-doped ZnO have been extensively investigated. However, Ag and N atoms in doped systems are randomly doped, and the asymmetric structure of ZnO is yet to be explored. In this paper, the geometric structure, stability, density of states, absorption spectra and conductivity of pure and Ag-N co-doped Zn1-xAgxO1-xNx(x=0.03125, 0.0417 and 0.0625) in different orientations are calculated by using plane-wave ultrasoft pseudopotential on the basis of density functional theory with GGA+U method. Results show that the volume, equivalent total energy and formation energy of the doped system increase as the concentration of Ag-N co-doped Zn1-xAgxO1-xNx increases at the same doping mode. The doped systems also become unstable, and difficulty in doping. At the same concentration of Ag-N co-doped Zn1-xAgxO1-xNx, the systems with Ag-N along the c-axis orientation is unstable, and doping is difficult. The optical bandgap of Ag-N co-doped systems is narrower than that of the pure ZnO. At the same doping mode, the optical bandgap of the systems with Ag-N perpendicular to the c-axis orientation becomes narrow as the concentration of Ag-N co-doped Zn1-xAgxO1-xNx increases. The absorption spectra of the doped systems exhibit a red shift, and this red shift becomes increasingly significant as the concentration of Ag-N co-doped Zn1-xAgxO1-xNx increases. Under the same condition, the relative hole concentrations of the doped systems increases, the hole effective mass in valence band maximum decreases, the hole mobility decreases, the ionization energy decreases, Bohr radius increases, the conductance increases and the conductivity become better. Our results may be used as a basis for the designing and preparation of new optical and electrical materials for Ag-N co-doped ZnO applied in low temperature end of temperature difference battery.

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

Filinov, A.V.; Golubnychiy, V.O.; Bonitz, M.

Extending our previous work [A.V. Filinov et al., J. Phys. A 36, 5957 (2003)], we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are discussed: (i) the diagonal Kelbg potential, (ii) the off-diagonal Kelbg potential, (iii) the improved diagonal Kelbg potential, (iv) an effective potential obtained with the Feynman-Kleinert variational principle, and (v) the 'exact' quantum pair potential derived from the two-particle density matrix. For the improved diagonal Kelbg potential, a simple temperature-dependent fit is derived which accurately reproduces the 'exact' pair potential in the whole temperature range. The derivedmore » pseudopotentials are then used in path integral Monte Carlo and molecular-dynamics (MD) simulations to obtain thermodynamical properties of strongly coupled hydrogen. It is demonstrated that classical MD simulations with spin-dependent interaction potentials for the electrons allow for an accurate description of the internal energy of hydrogen in the difficult regime of partial ionization down to the temperatures of about 60 000 K. Finally, we point out an interesting relationship between the quantum potentials and the effective potentials used in density-functional theory.« less

An investigation of impurity centers in semiconductors of variable composition. Part 1: General theory and some applications

NASA Technical Reports Server (NTRS)

Vonroos, O. H.

1982-01-01

A theory of deep point defects imbedded in otherwise perfect semiconductor crystals is developed with the aid of pseudopotentials. The dominant short-range forces engendered by the impurity are sufficiently weakened in all cases where the cancellation theorem of the pseudopotential formalism is operative. Thus, effective-mass-like equations exhibiting local effective potentials derived from nonlocal pseudopotentials are shown to be valid for a large class of defects. A two-band secular determinant for the energy eigenvalues of deep defects is also derived from the set of integral equations which corresponds to the set of differential equations of the effective-mass type. Subsequently, the theory in its simplest form, is applied to the system Al(x)Ga(1-x)As:Se. It is shown that the one-electron donor level of Se within the forbidden gap of Al(x)Ga(1-x)As as a function of the AlAs mole fraction x reaches its maximum of about 300 meV (as measured from the conduction band edge) at the cross-over from the direct to the indirect band-gap at x = 0.44 in agreement with experiments.

Higher-order adaptive finite-element methods for Kohn–Sham density functional theory

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

Motamarri, P.; Nowak, M.R.; Leiter, K.

2013-11-15

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn–Sham density-functional theory (DFT). To this end, we develop an a priori mesh-adaption technique to construct a close to optimal finite-element discretization of the problem. We further propose an efficient solution strategy for solving the discrete eigenvalue problem by using spectral finite-elements in conjunction with Gauss–Lobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. The proposed approach has been observed to provide a staggering 100–200-fold computational advantage over the solution of a generalized eigenvalue problem. Using the proposedmore » solution procedure, we investigate the computational efficiency afforded by higher-order finite-element discretizations of the Kohn–Sham DFT problem. Our studies suggest that staggering computational savings—of the order of 1000-fold—relative to linear finite-elements can be realized, for both all-electron and local pseudopotential calculations, by using higher-order finite-element discretizations. On all the benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy, suggesting that the hexic spectral-element may be an optimal choice for the finite-element discretization of the Kohn–Sham DFT problem. A comparative study of the computational efficiency of the proposed higher-order finite-element discretizations suggests that the performance of finite-element basis is competing with the plane-wave discretization for non-periodic local pseudopotential calculations, and compares to the Gaussian basis for all-electron calculations to within an order of magnitude. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of a metallic system

Electronic and mechanical properties of ZnX (X = S, Se and Te)—An ab initio study

NASA Astrophysics Data System (ADS)

Verma, Ajay Singh; Sharma, Sheetal; Sarkar, Bimal Kumar; Jindal, Vijay Kumar

2011-12-01

Zinc chalcogenides (ZnX, X = S, Se and Te) have been increasing attention as wide and direct band gap semiconductor for blue and ultraviolet optical devices. This paper analyzes electronic and mechanical properties of these materials by ab initio pseudo-potential method that uses non conserving pseudopotentials in fully nonlocal form, as implemented in SIESTA code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. The calculations are given for band gap, elastic constants (C11, C12 and C44), shear modulus, and Young's modulus. The results are in very good agreement with previous theoretical calculations and available experimental data.

Arbitrary amplitude dust kinetic Alfvén solitary waves in the presence of polarization force

NASA Astrophysics Data System (ADS)

Singh, Manpreet; Kaur, Nimardeep; Saini, N. S.

2018-02-01

In this investigation, the effect of polarization force on dust kinetic Alfvén solitary waves (DKASWs) in a magnetized dusty plasma consisting of dust fluid, electrons, and positively charged ions is studied. By incorporating density non-uniformity and polarization force in the fluid model equations, the energy balance equation is derived, and from the expression for Sagdeev pseudopotential, the existence conditions for solitary structures in terms of Mach number are determined. From the numerical analysis of Sagdeev pseudopotential, compressive and rarefactive DKASWs at sub- and super-Alfvénic speeds are observed. These waves are significantly affected by varying polarization force, angle of propagation, plasma beta, and Mach number.

Thermodynamic properties of rhodium at high temperature and pressure by using mean field potential approach

NASA Astrophysics Data System (ADS)

Kumar, Priyank; Bhatt, Nisarg K.; Vyas, Pulastya R.; Gohel, Vinod B.

2016-10-01

The thermophysical properties of rhodium are studied up to melting temperature by incorporating anharmonic effects due to lattice ions and thermally excited electrons. In order to account anharmonic effects due to lattice vibrations, we have employed mean field potential (MFP) approach and for thermally excited electrons Mermin functional. The local form of the pseudopotential with only one effective adjustable parameter rc is used to construct MFP and hence vibrational free energy due to ions - Fion. We have studied equation of state at 300 K and further, to access the applicability of present conjunction scheme, we have also estimated shock-Hugoniot and temperature along principle Hugoniot. We have carried out the study of temperature variation of several thermophysical properties like thermal expansion (βP), enthalpy (EH), specific heats at constant pressure and volume (CP and CV), specific heats due to lattice ions and thermally excited electrons ( and , isothermal and adiabatic bulk moduli (BT and Bs) and thermodynamic Gruneisen parameter (γth) in order to examine the inclusion of anharmonic effects in the present study. The computed results are compared with available experimental results measured by using different methods and previously obtained theoretical results using different theoretical philosophy. Our computed results are in good agreement with experimental findings and for some physical quantities better or comparable with other theoretical results. We conclude that local form of the pseudopotential used accounts s-p-d hybridization properly and found to be transferable at extreme environment without changing the values of the parameter. Thus, even the behavior of transition metals having complexity in electronic structure can be well understood with local pseudopotential without any modification in the potential at extreme environment. Looking to the success of present scheme (MFP + pseudopotential) we would like to extend it further for the

DFT investigation on the electronic structure of Faujasite

NASA Astrophysics Data System (ADS)

Popeneciu, Horea; Calborean, Adrian; Tudoran, Cristian; Buimaga-Iarinca, Luiza

2013-11-01

We report here first-principle pseudopotential DFT calculations to investigate relevant aspects of the electronic structure of zeolites based FAU. Fundamental molecular issues of the band-gap and electronic population analysis were reviewed under GGA/RPBE level of theory, corroborated with a DZP basis set and Troullier-Martins norm conserving pseudo-potentials. The atom-projected density of states and the analysis of HOMO-LUMO frontier orbitals at Gamma point were performed. Their electronic transfers are discussed through the alignment and relative positions of orbitals in order to determine the way that the molecule interacts with adsorbed molecules and other practical applications. Mulliken population analysis was employed for describing atomic charge distribution in the chosen systems.

Simulating condensation on microstructured surfaces using Lattice Boltzmann Method

NASA Astrophysics Data System (ADS)

Alexeev, Alexander; Vasyliv, Yaroslav

2017-11-01

We simulate a single component fluid condensing on 2D structured surfaces with different wettability. To simulate the two phase fluid, we use the athermal Lattice Boltzmann Method (LBM) driven by a pseudopotential force. The pseudopotential force results in a non-ideal equation of state (EOS) which permits liquid-vapor phase change. To account for thermal effects, the athermal LBM is coupled to a finite volume discretization of the temperature evolution equation obtained using a thermal energy rate balance for the specific internal energy. We use the developed model to probe the effect of surface structure and surface wettability on the condensation rate in order to identify microstructure topographies promoting condensation. Financial support is acknowledged from Kimberly-Clark.

Low frequency solitons and double layers in a magnetized plasma with two temperature electrons

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

Rufai, O. R.; Bharuthram, R.; Singh, S. V.

2012-12-15

Finite amplitude non-linear ion-acoustic solitary waves and double layers are studied in a magnetized plasma with cold ions fluid and two distinct groups of Boltzmann electrons, using the Sagdeev pseudo-potential technique. The conditions under which the solitary waves and double layers can exist are found both analytically and numerically. We have shown the existence of negative potential solitary waves and double layers for subsonic Mach numbers, whereas in the unmagnetized plasma they can only in the supersonic Mach number regime. For the plasma parameters in the auroral region, the electric field amplitude of the solitary structures comes out to bemore » 49 mV/m which is in agreement of the Viking observations in this region.« less

Phase transition studies of germanium to 1. 25 Mbar

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

Vohra, Y.K.; Brister, K.E.; Desgreniers, S.

1986-05-05

New phase transitions in Ge were observed by energy-dispersive x-ray diffraction techniques for pressures up to 125 GPa (1.25 Mbar) as follows: the ..beta..-Sn structure to the simple hexagonal (sh) phase at 75 +- 3 GPa and to the double hexagonal close-packed structure (dhcp) at 102 +- 5 GPa. These are the highest pressures for which a crystalline structure change has been directly observed in any material by x-ray diffraction. Total-energy pseudopotential calculations predict 84 +- 10 GPa for the ..beta..-Sn to sh phase transition and 105 +- 21 GPa for sh to hcp (not dhcp) transition. The role ofmore » 3d core electrons in increasing the transformation pressures in Ge, as compared to Si, is emphasized.« less

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Fast Model Generalized Pseudopotential Theory Interatomic Potential Routine

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

2015-03-18

MGPT is an unclassified source code for the fast evaluation and application of quantum-based MGPT interatomic potentials for mrtals. The present version of MGPT has been developed entirely at LLNL, but is specifically designed for implementation in the open-source molecular0dynamics code LAMMPS maintained by Sandia National Laboratories. Using MGPT in LAMMPS, with separate input potential data, one can perform large-scale atomistic simulations of the structural, thermodynamic, defeat and mechanical properties of transition metals with quantum-mechanical realism.

DFT investigation on the electronic structure of Faujasite

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

Popeneciu, Horea; Calborean, Adrian; Tudoran, Cristian

2013-11-13

We report here first-principle pseudopotential DFT calculations to investigate relevant aspects of the electronic structure of zeolites based FAU. Fundamental molecular issues of the band-gap and electronic population analysis were reviewed under GGA/RPBE level of theory, corroborated with a DZP basis set and Troullier-Martins norm conserving pseudo-potentials. The atom-projected density of states and the analysis of HOMO-LUMO frontier orbitals at Gamma point were performed. Their electronic transfers are discussed through the alignment and relative positions of orbitals in order to determine the way that the molecule interacts with adsorbed molecules and other practical applications. Mulliken population analysis was employed formore » describing atomic charge distribution in the chosen systems.« less

High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2018-05-01

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

Embryo Transfer Catheters: Softer is Easier.

PubMed

Ruhlmann, Claudio; Gnocchi, Diego C; Cattaneo, Antonio R; Molina, Lucas G; Rivadeneira, Luciano Ruiz; Tessari, Lautaro; Martínez, Alejandro G

2015-11-01

This study aimed to compare the use of semi-rigid and flexible catheters in terms of pregnancy rate and level of difficulty of the embryo transfer (ET) procedure. Seven hundred and thirty-nine consecutive follicular aspirations for IVF or ICSI performed in our private fertility clinic within a 30-month period were randomly divided into two groups. Patients were allocated to either of the groups at the time of follicular retrieval with the aid of a random number generator according to the catheter used in ET: Group 1 (n = 370) - Frydman Classic Catheter 4.5 catheters; and Group 2 (n = 369) - Frydman Ultrasoft 4.5 catheters. Only patients offered ET in the randomized cycle were included (Group 1 = 363 and Group 2 = 340). Patients did not change groups after catheter allocation. Statistical analysis was carried out using an unpaired t-test or a chi square test as appropriate. Differences with P<0.05 were considered. A statistically significant difference in favor of the use of the Ultrasoft catheter was evident for parameters use of a tenaculum (19.8% vs. 5.9%) or a hysterometer (5.0% vs. 1.2%), presence of blood during post-ET inspection of the catheter (9.9% vs. 3.8%), and implantation rate (13.0% vs. 16.4%). Clinical pregnancy and delivery rates were comparable in both groups. Our results suggest that a softer catheter may help with difficult ETs. Softer catheters, as also reported by other authors, resulted in better implantation rates.

Structure and stability of small Li2 +(X2Σ+ g )-Xen (n = 1-6) clusters

NASA Astrophysics Data System (ADS)

Saidi, Sameh; Ghanmi, Chedli; Berriche, Hamid

2014-04-01

We have studied the structure and stability of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters for special symmetry groups. The potential energy surfaces of these clusters, are described using an accurate ab initio approach based on non-empirical pseudopotential, parameterized l-dependent polarization potential and analytic potential forms for the Li+Xe and Xe-Xe interactions. The pseudopotential technique has reduced the number of active electrons of Li2 +(X2Σ+ g )-Xe n ( n = 1-6) clusters to only one electron, the Li valence electron. The core-core interactions for Li+Xe are included using accurate CCSD(T) potential fitted using the analytical form of Tang and Toennies. For the Xe-Xe potential interactions we have used the analytical form of Lennard Jones (LJ6 - 12). The potential energy surfaces of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters are performed for a fixed distance of the Li2 +(X2Σ+ g ) alkali dimer, its equilibrium distance. They are used to extract information on the stability of the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters. For each n, the stability of the different isomers is examined by comparing their potential energy surfaces. Moreover, we have determined the quantum energies ( D 0), the zero-point-energies (ZPE) and the ZPE%. To our best knowledge, there are neither experimental nor theoretical works realized for the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters, our results are presented for the first time.

Nonlinear Waves in the Terrestrial Quasiparallel Foreshock.

PubMed

Hnat, B; Kolotkov, D Y; O'Connell, D; Nakariakov, V M; Rowlands, G

2016-12-02

We provide strongly conclusive evidence that the cubic nonlinearity plays an important part in the evolution of the large amplitude magnetic structures in the terrestrial foreshock. Large amplitude nonlinear wave trains at frequencies above the proton cyclotron frequency are identified after nonharmonic slow variations are filtered out by applying the empirical mode decomposition. Numerical solutions of the derivative nonlinear Schrödinger equation, predicted analytically by the use of a pseudopotential approach, are found to be consistent with the observed wave forms. The approximate phase speed of these nonlinear waves, indicated by the parameters of numerical solutions, is of the order of the local Alfvén speed. We suggest that the feedback of the large amplitude fluctuations on background plasma is reflected in the evolution of the pseudopotential.

Aerodynamic measurement techniques. [laser based diagnostic techniques

NASA Technical Reports Server (NTRS)

Hunter, W. W., Jr.

1976-01-01

Laser characteristics of intensity, monochromatic, spatial coherence, and temporal coherence were developed to advance laser based diagnostic techniques for aerodynamic related research. Two broad categories of visualization and optical measurements were considered, and three techniques received significant attention. These are holography, laser velocimetry, and Raman scattering. Examples of the quantitative laser velocimeter and Raman scattering measurements of velocity, temperature, and density indicated the potential of these nonintrusive techniques.

Conjugate-gradient optimization method for orbital-free density functional calculations.

PubMed

Jiang, Hong; Yang, Weitao

2004-08-01

Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent extended Thomas-Fermi problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster Na216 with a local pseudopotential demonstrate that the method is accurate and efficient. (c) 2004 American Institute of Physics.

Characteristics of Electronegative Plasma Sheath with q-Nonextensive Electron Distribution

NASA Astrophysics Data System (ADS)

Borgohain, D. R.; Saharia, K.

2018-01-01

The characteristics of sheath in a plasma system containing q-nonextensive electrons, cold fluid ions, and Boltzmann-distributed negative ions are investigated. A modified Bohm sheath criterion is derived by using the Sagdeev pseudopotential technique. It is found that the proposed Bohm velocity depends on the degree of nonextensivity ( q), negative ion temperature to nonextensive electron temperature ratio (σ), and negative ion density ( B). Using the modified Bohm sheath criterion, the sheath characteristics, such as the spatial distribution of the potential, positive ion velocity, and density profile, have been numerically investigated, which clearly shows the effect of negative ions, as well as the nonextensive distribution of electrons. It is found that, as the nonextensivity parameter and the electronegativity increases, the electrostatic sheath potential increases sharply and the sheath width decreases.

Nonlinear low frequency electrostatic structures in a magnetized two-component auroral plasma

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

Rufai, O. R., E-mail: rajirufai@gmail.com; Scientific Computing, Memorial University of Newfoundland, St John's, Newfoundland and Labrador A1C 5S7; Bharuthram, R., E-mail: rbharuthram@uwc.ac.za

2016-03-15

Finite amplitude nonlinear ion-acoustic solitons, double layers, and supersolitons in a magnetized two-component plasma composed of adiabatic warm ions fluid and energetic nonthermal electrons are studied by employing the Sagdeev pseudopotential technique and assuming the charge neutrality condition at equilibrium. The model generates supersoliton structures at supersonic Mach numbers regime in addition to solitons and double layers, whereas in the unmagnetized two-component plasma case only, soliton and double layer solutions can be obtained. Further investigation revealed that wave obliqueness plays a critical role for the evolution of supersoliton structures in magnetized two-component plasmas. In addition, the effect of ion temperaturemore » and nonthermal energetic electron tends to decrease the speed of oscillation of the nonlinear electrostatic structures. The present theoretical results are compared with Viking satellite observations.« less

Advanced capabilities for materials modelling with Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.

2017-11-01

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, I; Dal Corso, A; de Gironcoli, S; Delugas, P; DiStasio, R A; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, H-Y; Kokalj, A; Küçükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, N L; Nguyen, H-V; Otero-de-la-Roza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, A P; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, X; Baroni, S

2017-10-24

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Andreussi, Oliviero; Brumme, Thomas; Bunau, Oana; Buongiorno Nardelli, Marco; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Cococcioni, Matteo; Colonna, Nicola; Carnimeo, Ivan; Dal Corso, Andrea; de Gironcoli, Stefano; Delugas, Pietro; DiStasio, Robert; Ferretti, Andrea; Floris, Andrea; Fratesi, Guido; Fugallo, Giorgia; Gebauer, Ralph; Gerstmann, Uwe; Giustino, Feliciano; Gorni, Tommaso; Jia, Junteng; Kawamura, Mitsuaki; Ko, Hsin-Yu; Kokalj, Anton; Küçükbenli, Emine; Lazzeri, Michele; Marsili, Margherita; Marzari, Nicola; Mauri, Francesco; Nguyen, Ngoc Linh; Nguyen, Huy-Viet; Otero-de-la-Roza, Alberto; Paulatto, Lorenzo; Poncé, Samuel; Giannozzi, Paolo; Rocca, Dario; Sabatini, Riccardo; Santra, Biswajit; Schlipf, Martin; Seitsonen, Ari Paavo; Smogunov, Alexander; Timrov, Iurii; Thonhauser, Timo; Umari, Paolo; Vast, Nathalie; Wu, Xifan; Baroni, Stefano

2017-09-27

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software. © 2017 IOP Publishing Ltd.

Multigrid based First-Principles Molecular Dynamics

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

Fattebert, Jean-Luc; Osei-Kuffuor, Daniel; Dunn, Ian

2017-06-01

MGmol ls a First-Principles Molecular Dynamics code. It relies on the Born-Oppenheimer approximation and models the electronic structure using Density Functional Theory, either LDA or PBE. Norm-conserving pseudopotentials are used to model atomic cores.

Formulation of the relativistic quantum Hall effect and parity anomaly

NASA Astrophysics Data System (ADS)

Yonaga, Kouki; Hasebe, Kazuki; Shibata, Naokazu

2016-06-01

We present a relativistic formulation of the quantum Hall effect on Haldane sphere. An explicit form of the pseudopotential is derived for the relativistic quantum Hall effect with/without mass term. We clarify particular features of the relativistic quantum Hall states with the use of the exact diagonalization study of the pseudopotential Hamiltonian. Physical effects of the mass term to the relativistic quantum Hall states are investigated in detail. The mass term acts as an interpolating parameter between the relativistic and nonrelativistic quantum Hall effects. It is pointed out that the mass term unevenly affects the many-body physics of the positive and negative Landau levels as a manifestation of the "parity anomaly." In particular, we explicitly demonstrate the instability of the Laughlin state of the positive first relativistic Landau level with the reduction of the charge gap.

Identification of ultradilute dopants in ceramics.

PubMed

Tanaka, Isao; Mizoguchi, Teruyasu; Matsui, Masafumi; Yoshioka, Satoru; Adachi, Hirohiko; Yamamoto, Tomoyuki; Okajima, Toshihiro; Umesaki, Masanori; Ching, Wai Yim; Inoue, Yoshiyuki; Mizuno, Masataka; Araki, Hideki; Shirai, Yasuharu

2003-08-01

The properties of ceramic materials are strongly influenced by the presence of ultradilute impurities (dopants). Near-edge X-ray absorption fine structure (NEXAFS) measurements using third-generation synchotron sources can be used to identify ultradilute dopants, provided that a good theoretical tool is available to interpret the spectra. Here, we use NEXAFS analysis and first-principles calculations to study the local environments of Ga dopants at levels of 10 p.p.m in otherwise high-purity MgO. This analysis suggests that the extra charge associated with substitutional Ga on a Mg site is compensated by the formation of a Mg vacancy. This defect model is then confirmed by positron lifetime measurements and plane-wave pseudopotential calculations. This powerful combination of techniques should provide a general method of identifying the defect states of ultradilute dopants in ceramics.

Chemical Vapor Deposition of Atomically-Thin Molybdenum Disulfide (MoS2)

DTIC Science & Technology

2015-03-01

of the system . All pseudopotentials were tested and resulted in calculated parameters that were in good agreement with previous results. The...UNCLASSIFIED Approved for public release; distribution is unlimited. 7 BIBLIOGRAPHY Soler , J.M., Artacho, E., Gale, J.D., Garcia, A., Junquera, J

First-principles study of the elastic and thermodynamic properties of CaSiO(3) perovskite.

PubMed

Liu, Z J; Sun, X W; Chen, Q F; Cai, L C; Wu, H Y; Ge, S H

2007-06-20

The thermodynamic and elastic properties of CaSiO(3) perovskite are investigated at high pressures and temperatures using the plane wave pseudopotential method within the local density approximation. The athermal elastic moduli of CaSiO(3) perovskite are calculated as a function of pressure up to 200 GPa. The calculated results are in excellent agreement with available experimental data at high pressure, and compare favourably with other pseudopotential predictions over the pressure regime studied. It is also found that the elastic anisotropy drops rapidly with the increase of pressure initially, and then decreases more slowly at higher pressures. The thermodynamic properties of CaSiO(3) perovskite are predicted using the quasi-harmonic Debye model for the first time; the heat capacity and the thermal expansion coefficient agree with the observed values at ambient conditions and the other calculations at high pressures and temperatures.

G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table.

PubMed

Pereira, Douglas Henrique; Rocha, Carlos Murilo Romero; Morgon, Nelson Henrique; Custodio, Rogério

2015-08-01

The compact effective potential (CEP) pseudopotential was adapted to the G3(MP2) theory, herein referred to as G3(MP2)-CEP, and applied to the calculation of enthalpies of formation, ionization energies, atomization energies, and electron and proton affinities for 446 species containing elements of the 1st, 2nd, and 3rd rows of the periodic table. A total mean absolute deviation of 1.67 kcal mol(-1) was achieved with G3(MP2)-CEP, compared with 1.47 kcal mol(-1) for G3(MP2). Electron affinities and enthalpies of formation are the properties exhibiting the lowest deviations with respect to the original G3(MP2) theory. The use of pseudopotentials and composite theories in the framework of the G3 theory is feasible and compatible with the all electron approach. Graphical Abstract Application of composite methods in high-level ab initio calculations.

Data analysis techniques

NASA Technical Reports Server (NTRS)

Park, Steve

1990-01-01

A large and diverse number of computational techniques are routinely used to process and analyze remotely sensed data. These techniques include: univariate statistics; multivariate statistics; principal component analysis; pattern recognition and classification; other multivariate techniques; geometric correction; registration and resampling; radiometric correction; enhancement; restoration; Fourier analysis; and filtering. Each of these techniques will be considered, in order.

Decomposition techniques

USGS Publications Warehouse

Chao, T.T.; Sanzolone, R.F.

1992-01-01

Sample decomposition is a fundamental and integral step in the procedure of geochemical analysis. It is often the limiting factor to sample throughput, especially with the recent application of the fast and modern multi-element measurement instrumentation. The complexity of geological materials makes it necessary to choose the sample decomposition technique that is compatible with the specific objective of the analysis. When selecting a decomposition technique, consideration should be given to the chemical and mineralogical characteristics of the sample, elements to be determined, precision and accuracy requirements, sample throughput, technical capability of personnel, and time constraints. This paper addresses these concerns and discusses the attributes and limitations of many techniques of sample decomposition along with examples of their application to geochemical analysis. The chemical properties of reagents as to their function as decomposition agents are also reviewed. The section on acid dissolution techniques addresses the various inorganic acids that are used individually or in combination in both open and closed systems. Fluxes used in sample fusion are discussed. The promising microwave-oven technology and the emerging field of automation are also examined. A section on applications highlights the use of decomposition techniques for the determination of Au, platinum group elements (PGEs), Hg, U, hydride-forming elements, rare earth elements (REEs), and multi-elements in geological materials. Partial dissolution techniques used for geochemical exploration which have been treated in detail elsewhere are not discussed here; nor are fire-assaying for noble metals and decomposition techniques for X-ray fluorescence or nuclear methods be discussed. ?? 1992.

Ultra high speed image processing techniques. [electronic packaging techniques

NASA Technical Reports Server (NTRS)

Anthony, T.; Hoeschele, D. F.; Connery, R.; Ehland, J.; Billings, J.

1981-01-01

Packaging techniques for ultra high speed image processing were developed. These techniques involve the development of a signal feedthrough technique through LSI/VLSI sapphire substrates. This allows the stacking of LSI/VLSI circuit substrates in a 3 dimensional package with greatly reduced length of interconnecting lines between the LSI/VLSI circuits. The reduced parasitic capacitances results in higher LSI/VLSI computational speeds at significantly reduced power consumption levels.

Electronic structure of metals and semiconductors: bulk, surface, and interface properties

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

Louie, S.G.S.

1976-09-01

A theoretical study of the electronic structure of various metals and semiconductors is presented with the emphasis on understanding the properties of these materials when they are subjected to extreme conditions and in various different configurations. Among the bulk systems studied, the properties of cesium under high pressure are discussed in terms of the electronic structure calculated at various cell volumes using the pseudopotential method. Local fields or umklapp processes in semiconductors are studied within the random phase approximation (RPA). Specifically the dielectric response matrix epsilon/sub GG'/ (q = 0,omega) is evaluated numerically to determine the effects of local-field correctionsmore » in the optical spectrum of Si. Also, some comments on the excitonic mechanism of superconductivity are presented and the role of local fields is discussed. The pseudo-potential method is next extended to calculate the electronic structure of a transition metal Nb. The calculation is performed self-consistently with the use of a non-local ionic potential determined from atomic spectra. Finally the theory of the superconducting transition temperature T/sub c/ is discussed in the strong-coupling formulation of the BCS theory. The Eliashberg equations in the Matsubara representation are solved analytically and a general T/sub c/ equation is obtained. A new method is developed using pseudopotentials in a self-consistent manner to describe non-periodic systems. The method is applicable to localized configurations such as molecules, surfaces, impurities, vacancies, finite chains of atoms, adsorbates, and solid interfaces. Specific applications to surfaces, metal-semiconductor interfaces and vacancies are presented.« less

Ab initio calculations of the lattice dynamics of silver halides

NASA Astrophysics Data System (ADS)

Gordienko, A. B.; Kravchenko, N. G.; Sedelnikov, A. N.

2010-12-01

Based on ab initio pseudopotential calculations, the results of investigations of the lattice dynamics of silver halides AgHal (Hal = Cl, Br, I) are presented. Equilibrium lattice parameters, phonon spectra, frequency densities and effective atomic-charge values are obtained for all types of crystals under study.

Quantum Monte Carlo calculations of NiO

NASA Astrophysics Data System (ADS)

Maezono, Ryo; Towler, Mike D.; Needs, Richard. J.

2008-03-01

We describe variational and diffusion quantum Monte Carlo (VMC and DMC) calculations [1] of NiO using a 1024-electron simulation cell. We have used a smooth, norm-conserving, Dirac-Fock pseudopotential [2] in our work. Our trial wave functions were of Slater-Jastrow form, containing orbitals generated in Gaussian-basis UHF periodic calculations. Jastrow factor is optimized using variance minimization with optimized cutoff lengths using the same scheme as our previous work. [4] We apply the lattice regulated scheme [5] to evaluate non-local pseudopotentials in DMC and find the scheme improves the smoothness of the energy-volume curve. [1] CASINO ver.2.1 User Manual, University of Cambridge (2007). [2] J.R. Trail et.al., J. Chem. Phys. 122, 014112 (2005). [3] CRYSTAL98 User's Manual, University of Torino (1998). [4] Ryo Maezono et.al., Phys. Rev. Lett., 98, 025701 (2007). [5] Michele Casula, Phys. Rev. B 74, 161102R (2006).

Temperature dependent structural and dynamical properties of liquid Cu80Si20 binary alloy

NASA Astrophysics Data System (ADS)

Suthar, P. H.; Shah, A. K.; Gajjar, P. N.

2018-05-01

Ashcroft and Langreth binary structure factor have been used to study for pair correlation function and the study of dynamical variable: velocity auto correlation functions, power spectrum and mean square displacement calculated based on the static harmonic well approximation in liquid Cu80Si20 binary alloy at wide temperature range (1140K, 1175K, 1210K, 1250K, 1373K, 1473K.). The effective interaction for the binary alloy is computed by our well established local pseudopotential along with the exchange and correction functions Sarkar et al(S). The negative dip in velocity auto correlation decreases as the various temperature is increases. For power spectrum as temperature increases, the peak of power spectrum shifts toward lower ω. Good agreement with the experiment is observed for the pair correlation functions. Velocity auto correlation showing the transferability of the local pseudopotential used for metallic liquid environment in the case of copper based binary alloys.

Ab initio study on structural stability of uranium carbide

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

2013-06-01

First principles calculations have been performed using plane wave pseudopotential and full potential linearized augmented plane wave (FP-LAPW) methods to analyze structural, elastic and dynamic stability of UC under hydrostatic compression. Our calculations within pseudopotential method suggest that the rocksalt (B1) structure will transform to body centered orthorhombic (bco) structure at ˜21.5 GPa. The FP-LAPW calculations put this transition at 23 GPa. The transition pressures determined from our calculations though agree reasonably with the experimental value of 27 GPa, the high pressure bco structure suggested by theory differs slightly from the experimentally reported pseudo bco phase. The elastic stability analysis of B1 phase suggests that the B1 to bco transition is driven by the failure of C44 modulus. This finding is further substantiated by the lattice dynamic calculations which demonstrate that the B1 phase becomes dynamically unstable around the transition pressure and the instability is of long wavelength nature.

Analytical techniques: A compilation

NASA Technical Reports Server (NTRS)

1975-01-01

A compilation, containing articles on a number of analytical techniques for quality control engineers and laboratory workers, is presented. Data cover techniques for testing electronic, mechanical, and optical systems, nondestructive testing techniques, and gas analysis techniques.

Ultrasoft magnetic films investigated with Lorentz tranmission electron microscopy and electron holography.

PubMed

De Hosson, Jeff Th M; Chechenin, Nicolai G; Alsem, Daan-Hein; Vystavel, Tomas; Kooi, Bart J; Chezan, Antoni R; Boerma, Dik O

2002-08-01

As a tribute to the scientific work of Professor Gareth Thomas in the field of structure-property relationships this paper delineates a new possibility of Lorentz transmission electron microscopy (LTEM) to study the magnetic properties of soft magnetic films. We show that in contrast to the traditional point of view, not only does the direction of the magnetization vector in nano-crystalline films make a correlated small-angle wiggling, but also the magnitude of the magnetization modulus fluctuates. This fluctuation produces a rapid modulation in the LTEM image. A novel analysis of the ripple structure in nano-crystalline Fe-Zr-N film corresponds to an amplitude of the transversal component of the magnetization deltaMy of 23 mT and a longitudinal fluctuation of the magnetization of the order of deltaMx = 30 mT. The nano-crystalline (Fe99Zr1)1-xNx films have been prepared by DC magnetron reactive sputtering with a thickness between 50 and 1000 nm. The grain size decreased monotonically with N content from typically 100 nm in the case of N-free films to less than 10 nm for films containing 8 at%. The specimens were examined with a JEOL 2010F 200 kV transmission electron microscope equipped with a post column energy filter (GIF 2000 Gatan Imaging Filter). For holography, the microscope is mounted with a biprism (JEOL biprism with a 0.6 microm diameter platinum wire).

Theorists and Techniques: Connecting Education Theories to Lamaze Teaching Techniques

PubMed Central

Podgurski, Mary Jo

2016-01-01

ABSTRACT Should childbirth educators connect education theory to technique? Is there more to learning about theorists than memorizing facts for an assessment? Are childbirth educators uniquely poised to glean wisdom from theorists and enhance their classes with interactive techniques inspiring participant knowledge and empowerment? Yes, yes, and yes. This article will explore how an awareness of education theory can enhance retention of material through interactive learning techniques. Lamaze International childbirth classes already prepare participants for the childbearing year by using positive group dynamics; theory will empower childbirth educators to address education through well-studied avenues. Childbirth educators can provide evidence-based learning techniques in their classes and create true behavioral change. PMID:26848246

Nondestructive evaluation technique guide

NASA Technical Reports Server (NTRS)

Vary, A.

1973-01-01

A total of 70 individual nondestructive evaluation (NDE) techniques are described. Information is presented that permits ease of comparison of the merits and limitations of each technique with respect to various NDE problems. An NDE technique classification system is presented. It is based on the system that was adopted by the National Materials Advisory Board (NMAB). The classification system presented follows the NMAB system closely with the exception of additional categories that have been added to cover more advanced techniques presently in use. The rationale of the technique is explained. The format provides for a concise description of each technique, the physical principles involved, objectives of interrogation, example applications, limitations of each technique, a schematic illustration, and key reference material. Cross-index tabulations are also provided so that particular NDE problems can be referred to appropriate techniques.

Formation of orbital-selective electron states in LaTiO3/SrTiO3 superlattices

NASA Astrophysics Data System (ADS)

Lechermann, Frank; Boehnke, Lewin; Grieger, Daniel

2013-06-01

The interface electronic structure of correlated LaTiO3/SrTiO3 superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory with dynamical mean-field theory. Utilizing a pseudopotential technique together with a continuous-time quantum Monte Carlo approach, the resulting complex multiorbital electronic states are addressed in a coherent fashion beyond static mean field. General structural relaxations are taken into account on the LDA level and cooperate with the driving forces from strong electronic correlations. This alliance leads to a Ti(3dxy) dominated low-energy quasiparticle peak and a lower Hubbard band in line with photoemission studies. Furthermore correlation effects close to the band-insulating bulk SrTiO3 limit as well as the Mott-insulating bulk LaTiO3 limit are studied via realistic single-layer embeddings.

Port closure techniques.

PubMed

Shaher, Z

2007-08-01

Laparoscopic trocars do create wounds. This article aims to review and list different techniques used for closure of the fascia incision at trocar sites. A literature search was performed for articles dealing with closure techniques. The author searched this subject in English on Medline by combining the words "trocar" and "hernia," as well as "Deschamps" and "Reverdin." All articles reporting techniques with their references were reviewed. The articles described many techniques in addition to classical closure using curved needles, including Grice needle, Maciol needles, Endoclose device, Carter-Thomason device, Tahoe ligature device, Endo-Judge device, eXit puncture closure device, Lowsley retractor, spinal cord needles, dual hemostat, suture carrier, Riverdin and Deschamps needles, and Gore-Tex closure device. Three main groups of techniques were found with favor of extracorporeal manipulations under direct visualization. Old methods are sufficient and cost-effective.

New technique to prevent prolonged air leak: use of 'Tachosuture' technique.

PubMed

Nishida, Tatsuya; Mikami, Iwao; Fujii, Yoshitaka

2017-02-01

Prolonged air leak (defined as air leak >7 days), caused by pulmonary resection or alveolar-pleural fistula, increases postoperative morbidity, prolongs hospital stay and increases healthcare costs. We describe a new technique ('Tachosuture' technique) to prevent prolonged air leak. The key point of this new technique is that air leak is classified into three types and an absorbable suture is added to a TachoSil ® patch in each type to prevent detachment from the lung parenchyma. Between August 2013 and March 2016, 40 patients underwent thoracoscopic surgery using 'Tachosuture' technique. Postoperative air leak always stopped within 3 days (95% confidence interval for the absence of prolonged air leak: 92.5-100%). It is considered that this simple technique is useful to prevent prolonged air leak.

Simulation verification techniques study: Simulation self test hardware design and techniques report

NASA Technical Reports Server (NTRS)

1974-01-01

The final results are presented of the hardware verification task. The basic objectives of the various subtasks are reviewed along with the ground rules under which the overall task was conducted and which impacted the approach taken in deriving techniques for hardware self test. The results of the first subtask and the definition of simulation hardware are presented. The hardware definition is based primarily on a brief review of the simulator configurations anticipated for the shuttle training program. The results of the survey of current self test techniques are presented. The data sources that were considered in the search for current techniques are reviewed, and results of the survey are presented in terms of the specific types of tests that are of interest for training simulator applications. Specifically, these types of tests are readiness tests, fault isolation tests and incipient fault detection techniques. The most applicable techniques were structured into software flows that are then referenced in discussions of techniques for specific subsystems.

EDITORIAL: Imaging Systems and Techniques Imaging Systems and Techniques

NASA Astrophysics Data System (ADS)

Giakos, George; Yang, Wuqiang; Petrou, M.; Nikita, K. S.; Pastorino, M.; Amanatiadis, A.; Zentai, G.

2011-10-01

This special feature on Imaging Systems and Techniques comprises 27 technical papers, covering essential facets in imaging systems and techniques both in theory and applications, from research groups spanning three different continents. It mainly contains peer-reviewed articles from the IEEE International Conference on Imaging Systems and Techniques (IST 2011), held in Thessaloniki, Greece, as well a number of articles relevant to the scope of this issue. The multifaceted field of imaging requires drastic adaptation to the rapid changes in our society, economy, environment, and the technological revolution; there is an urgent need to address and propose dynamic and innovative solutions to problems that tend to be either complex and static or rapidly evolving with a lot of unknowns. For instance, exploration of the engineering and physical principles of new imaging systems and techniques for medical applications, remote sensing, monitoring of space resources and enhanced awareness, exploration and management of natural resources, and environmental monitoring, are some of the areas that need to be addressed with urgency. Similarly, the development of efficient medical imaging techniques capable of providing physiological information at the molecular level is another important area of research. Advanced metabolic and functional imaging techniques, operating on multiple physical principles, using high resolution and high selectivity nanoimaging techniques, can play an important role in the diagnosis and treatment of cancer, as well as provide efficient drug-delivery imaging solutions for disease treatment with increased sensitivity and specificity. On the other hand, technical advances in the development of efficient digital imaging systems and techniques and tomographic devices operating on electric impedance tomography, computed tomography, single-photon emission and positron emission tomography detection principles are anticipated to have a significant impact on a

Protaper--hybrid technique.

PubMed

Simon, Stephane; Lumley, Philip; Tomson, Phillip; Pertot, Wilhelm-Joseph; Machtou, Pierre

2008-03-01

Crown down preparation is the most known and described technique since the introduction of Nickel Titanium (NiTi) rotary instruments in endodontics. This technique gives good results but has limitations, such as not addressing the initial anatomy of oval or dumb-bell shaped canals. The specific design of the Protaper instruments allows use of them with a different technique and, specifically, with a brushing motion in the body of the canal. The recent introduction of hand Protaper files has expanded the range of application of this system, especially in curved canals. The 'hybrid technique', using rotary and hand files, and the advantages of the combination of both instruments, are clearly described in this article. Used with this technique, the Protaper is a very safe system to use, and more controllable, for both inexperienced and experienced practitioners alike, than other systems. To understand the precautions needed with rotary files, and how to use them to preserve the anatomy of the canal and get a tapered shaping, even in severely curved canals.

Stapedectomy technique.

PubMed

House, J W

1993-06-01

This article reviews the evolution of the author's stapedectomy technique from total footplate removal with single loop wire prosthesis and Gelfoam seal to small fenestra stapedectomy with platinum ribbon piston prosthesis and blood seal. The author concludes that the microdrill is effective, safe, and cost effective for performing this procedure. Since using this technique, the author has had no cases of sensorineural hearing loss and few complaints of dizziness or vertigo.

Emerging optical nanoscopy techniques

PubMed Central

Montgomery, Paul C; Leong-Hoi, Audrey

2015-01-01

To face the challenges of modern health care, new imaging techniques with subcellular resolution or detection over wide fields are required. Far field optical nanoscopy presents many new solutions, providing high resolution or detection at high speed. We present a new classification scheme to help appreciate the growing number of optical nanoscopy techniques. We underline an important distinction between superresolution techniques that provide improved resolving power and nanodetection techniques for characterizing unresolved nanostructures. Some of the emerging techniques within these two categories are highlighted with applications in biophysics and medicine. Recent techniques employing wider angle imaging by digital holography and scattering lens microscopy allow superresolution to be achieved for subcellular and even in vivo, imaging without labeling. Nanodetection techniques are divided into four subcategories using contrast, phase, deconvolution, and nanomarkers. Contrast enhancement is illustrated by means of a polarized light-based technique and with strobed phase-contrast microscopy to reveal nanostructures. Very high sensitivity phase measurement using interference microscopy is shown to provide nanometric surface roughness measurement or to reveal internal nanometric structures. Finally, the use of nanomarkers is illustrated with stochastic fluorescence microscopy for mapping intracellular structures. We also present some of the future perspectives of optical nanoscopy. PMID:26491270

Applications of Electromigration Techniques: Applications of Electromigration Techniques in Food Analysis

NASA Astrophysics Data System (ADS)

Wieczorek, Piotr; Ligor, Magdalena; Buszewski, Bogusław

Electromigration techniques, including capillary electrophoresis (CE), are widely used for separation and identification of compounds present in food products. These techniques may also be considered as alternate and complementary with respect to commonly used analytical techniques, such as high-performance liquid chromatography (HPLC), or gas chromatography (GC). Applications of CE concern the determination of high-molecular compounds, like polyphenols, including flavonoids, pigments, vitamins, food additives (preservatives, antioxidants, sweeteners, artificial pigments) are presented. Also, the method developed for the determination of proteins and peptides composed of amino acids, which are basic components of food products, are studied. Other substances such as carbohydrates, nucleic acids, biogenic amines, natural toxins, and other contaminations including pesticides and antibiotics are discussed. The possibility of CE application in food control laboratories, where analysis of the composition of food and food products are conducted, is of great importance. CE technique may be used during the control of technological processes in the food industry and for the identification of numerous compounds present in food. Due to the numerous advantages of the CE technique it is successfully used in routine food analysis.

Quality Attribute Techniques Framework

NASA Astrophysics Data System (ADS)

Chiam, Yin Kia; Zhu, Liming; Staples, Mark

The quality of software is achieved during its development. Development teams use various techniques to investigate, evaluate and control potential quality problems in their systems. These “Quality Attribute Techniques” target specific product qualities such as safety or security. This paper proposes a framework to capture important characteristics of these techniques. The framework is intended to support process tailoring, by facilitating the selection of techniques for inclusion into process models that target specific product qualities. We use risk management as a theory to accommodate techniques for many product qualities and lifecycle phases. Safety techniques have motivated the framework, and safety and performance techniques have been used to evaluate the framework. The evaluation demonstrates the ability of quality risk management to cover the development lifecycle and to accommodate two different product qualities. We identify advantages and limitations of the framework, and discuss future research on the framework.

Titration Techniques

NASA Astrophysics Data System (ADS)

Jacobsen, Jerrold J.; Houston Jetzer, Kelly; Patani, Néha; Zimmerman, John; Zweerink, Gerald

1995-07-01

Significant attention is paid to the proper technique for reading a meniscus. Video shows meniscus-viewing techniques for colorless and dark liquids and the consequences of not reading a meniscus at eye level. Lessons are provided on approaching the end point, focusing on end point colors produced via different commonly used indicators. The concept of a titration curve is illustrated by means of a pH meter. Carefully recorded images of the entire range of meniscus values in a buret, pipet, and graduated cylinder are included so that you can show your students, in lecture or pre-lab discussion, any meniscus and discuss how to read the buret properly. These buret meniscus values are very carefully recorded at the rate of one video frame per hundredth of a milliliter, so that an image showing any given meniscus value can be obtained. These images can be easily incorporated into a computer-based multimedia environment for testing or meniscus-reading exercises. Two of the authors have used this technique and found the exercise to be very well received by their students. Video on side two shows nearly 100 "bloopers", demonstrating both the right way and wrong ways to do tasks associated with titration. This material can be used in a variety of situations: to show students the correct way to do something; to test students by asking them "What is this person doing wrong?"; or to develop multimedia, computer-based lessons. The contents of Titration Techniques are listed below: Side 1 Titration: what it is. A simple titration; Acid-base titration animation; A brief redox titration; Redox titration animation; A complete acid-base titration. Titration techniques. Hand technique variations; Stopcock; Using a buret to measure liquid volumes; Wait before reading meniscus; Dirty and clean burets; Read meniscus at eye level (see Fig. 1); Meniscus viewing techniques--light colored liquids; Meniscus viewing techniques--dark liquids; Using a magnetic stirrer; Rough titration

Electrical termination techniques

NASA Technical Reports Server (NTRS)

Oakey, W. E.; Schleicher, R. R.

1976-01-01

A technical review of high reliability electrical terminations for electronic equipment was made. Seven techniques were selected from this review for further investigation, experimental work, and preliminary testing. From the preliminary test results, four techniques were selected for final testing and evaluation. These four were: (1) induction soldering, (2) wire wrap, (3) percussive arc welding, and (4) resistance welding. Of these four, induction soldering was selected as the best technique in terms of minimizing operator errors, controlling temperature and time, minimizing joint contamination, and ultimately producing a reliable, uniform, and reusable electrical termination.

Simulation verification techniques study

NASA Technical Reports Server (NTRS)

Schoonmaker, P. B.; Wenglinski, T. H.

1975-01-01

Results are summarized of the simulation verification techniques study which consisted of two tasks: to develop techniques for simulator hardware checkout and to develop techniques for simulation performance verification (validation). The hardware verification task involved definition of simulation hardware (hardware units and integrated simulator configurations), survey of current hardware self-test techniques, and definition of hardware and software techniques for checkout of simulator subsystems. The performance verification task included definition of simulation performance parameters (and critical performance parameters), definition of methods for establishing standards of performance (sources of reference data or validation), and definition of methods for validating performance. Both major tasks included definition of verification software and assessment of verification data base impact. An annotated bibliography of all documents generated during this study is provided.

Spectroscopic properties of Arx-Zn and Arx-Ag+ (x = 1,2) van der Waals complexes

NASA Astrophysics Data System (ADS)

Oyedepo, Gbenga A.; Peterson, Charles; Schoendorff, George; Wilson, Angela K.

2013-03-01

Potential energy curves have been constructed using coupled cluster with singles, doubles, and perturbative triple excitations (CCSD(T)) in combination with all-electron and pseudopotential-based multiply augmented correlation consistent basis sets [m-aug-cc-pV(n + d)Z; m = singly, doubly, triply, n = D,T,Q,5]. The effect of basis set superposition error on the spectroscopic properties of Ar-Zn, Ar2-Zn, Ar-Ag+, and Ar2-Ag+ van der Waals complexes was examined. The diffuse functions of the doubly and triply augmented basis sets have been constructed using the even-tempered expansion. The a posteriori counterpoise scheme of Boys and Bernardi and its generalized variant by Valiron and Mayer has been utilized to correct for basis set superposition error (BSSE) in the calculated spectroscopic properties for diatomic and triatomic species. It is found that even at the extrapolated complete basis set limit for the energetic properties, the pseudopotential-based calculations still suffer from significant BSSE effects unlike the all-electron basis sets. This indicates that the quality of the approximations used in the design of pseudopotentials could have major impact on a seemingly valence-exclusive effect like BSSE. We confirm the experimentally determined equilibrium internuclear distance (re), binding energy (De), harmonic vibrational frequency (ωe), and C1Π ← X1Σ transition energy for ArZn and also predict the spectroscopic properties for the low-lying excited states of linear Ar2-Zn (X1Σg, 3Πg, 1Πg), Ar-Ag+ (X1Σ, 3Σ, 3Π, 3Δ, 1Σ, 1Π, 1Δ), and Ar2-Ag+ (X1Σg, 3Σg, 3Πg, 3Δg, 1Σg, 1Πg, 1Δg) complexes, using the CCSD(T) and MR-CISD + Q methods, to aid in their experimental characterizations.

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

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

Timrov, Iurii; Biancardi, Alessandro; Andreussi, Oliviero

2015-01-21

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model. The former allows one to obtain the absorption spectrum over a whole wide frequency range, using a recently proposed Lanczos-based technique, or selected excitation energies, using the Casida equation, without having to ever compute any unoccupied molecular orbitals. The latter is conceptually similar to the polarizable continuum model and offers the further advantages of allowing an easy computation of atomic forces via the Hellmann-Feynman theorem andmore » a ready implementation in periodic-boundary conditions. The new method has been implemented using pseudopotentials and plane-wave basis sets, benchmarked against polarizable continuum model calculations on 4-aminophthalimide, alizarin, and cyanin and made available through the QUANTUM ESPRESSO distribution of open-source codes.« less

Structure variation of the index of refraction of GaAs-AlAs superlattices and multiple quantum wells

NASA Technical Reports Server (NTRS)

Kahen, K. B.; Leburton, J. P.

1985-01-01

A detailed calculation of the index refraction of various GaAs-AlAs superlattices is presented for the first time. The calculation is performed by using a hybrid approach which combines the k-p method with the pseudopotential technique. Appropriate quantization conditions account for the influence of the superstructures on the electronic properties of the systems. The results of the model are in very good agreement with the experimental data. In comparison with the index of refraction of the corresponding AlGaAs alloy, characterized by the same average mole fraction of Al, the results indicate that the superlattice index of refraction values attain maxima at the various quantized transition energies. For certain structures the difference can be as large as 2 percent. These results suggest that the waveguiding and dispersion relation properties of optoelectronic devices can be tailored to design for specific optical application by an appropriate choice of the superlattice structure parameters.

FEAST fundamental framework for electronic structure calculations: Reformulation and solution of the muffin-tin problem

NASA Astrophysics Data System (ADS)

Levin, Alan R.; Zhang, Deyin; Polizzi, Eric

2012-11-01

In a recent article Polizzi (2009) [15], the FEAST algorithm has been presented as a general purpose eigenvalue solver which is ideally suited for addressing the numerical challenges in electronic structure calculations. Here, FEAST is presented beyond the “black-box” solver as a fundamental modeling framework which can naturally address the original numerical complexity of the electronic structure problem as formulated by Slater in 1937 [3]. The non-linear eigenvalue problem arising from the muffin-tin decomposition of the real-space domain is first derived and then reformulated to be solved exactly within the FEAST framework. This new framework is presented as a fundamental and practical solution for performing both accurate and scalable electronic structure calculations, bypassing the various issues of using traditional approaches such as linearization and pseudopotential techniques. A finite element implementation of this FEAST framework along with simulation results for various molecular systems is also presented and discussed.

Ion acoustic solitons and supersolitons in a magnetized plasma with nonthermal hot electrons and Boltzmann cool electrons

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

Rufai, O. R., E-mail: rajirufai@gmail.com; Bharuthram, R., E-mail: rbharuthram@uwc.ac.za; Singh, S. V., E-mail: satyavir@iigs.iigm.res.in

2014-08-15

Arbitrary amplitude, ion acoustic solitons, and supersolitons are studied in a magnetized plasma with two distinct groups of electrons at different temperatures. The plasma consists of a cold ion fluid, cool Boltzmann electrons, and nonthermal energetic hot electrons. Using the Sagdeev pseudo-potential technique, the effect of nonthermal hot electrons on soliton structures with other plasma parameters is studied. Our numerical computation shows that negative potential ion-acoustic solitons and double layers can exist both in the subsonic and supersonic Mach number regimes, unlike the case of an unmagnetized plasma where they can only exist in the supersonic Mach number regime. Formore » the first time, it is reported here that in addition to solitions and double layers, the ion-acoustic supersoliton solutions are also obtained for certain range of parameters in a magnetized three-component plasma model. The results show good agreement with Viking satellite observations of the solitary structures with density depletions in the auroral region of the Earth's magnetosphere.« less

Bound and resonance states of the dipolar anion of hydrogen cyanide: Competition between threshold effects and rotation in an open quantum system

DOE PAGES

Fossez, K.; Michel, N.; Nazarewicz, W.; ...

2015-01-12

In this paper, bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN – are studied using a nonadiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and nonresonant scattering continuum. We devise an algorithm to identify the resonant states in the complex energy plane. To characterize spatial distributions of electronic wave functions, we introduce the body-fixed density and use it to assign families of resonant states into collective rotational bands. We find that the nonadiabatic coupling of electronic motion to molecular rotation results in a transition from the strong-coupling to weak-coupling regime.more » In the strong-coupling limit, the electron moving in a subthreshold, spatially extended halo state follows the rotational motion of the molecule. Above the ionization threshold, the electron's motion in a resonance state becomes largely decoupled from molecular rotation. Finally, the widths of resonance-band members depend primarily on the electron orbital angular momentum.« less

ELM mitigation techniques

NASA Astrophysics Data System (ADS)

Evans, T. E.

2013-07-01

Large edge-localized mode (ELM) control techniques must be developed to help ensure the success of burning and ignited fusion plasma devices such as tokamaks and stellarators. In full performance ITER tokamak discharges, with QDT = 10, the energy released by a single ELM could reach ˜30 MJ which is expected to result in an energy density of 10-15 MJ/m2on the divertor targets. This will exceed the estimated divertor ablation limit by a factor of 20-30. A worldwide research program is underway to develop various types of ELM control techniques in preparation for ITER H-mode plasma operations. An overview of the ELM control techniques currently being developed is discussed along with the requirements for applying these techniques to plasmas in ITER. Particular emphasis is given to the primary approaches, pellet pacing and resonant magnetic perturbation fields, currently being considered for ITER.

Drilling technique for crystals

NASA Technical Reports Server (NTRS)

Hunter, T.; Miyagawa, I.

1977-01-01

Hole-drilling technique uses special crystal driller in which drill bit rotates at fixed position at speed of 30 rpm while crystal slowly advances toward drill. Technique has been successfully applied to crystal of Rochell salt, Triglycine sulfate, and N-acetyglycine. Technique limits heat buildup and reduces strain on crystal.

Ride quality research techniques: Section on general techniques

NASA Technical Reports Server (NTRS)

1977-01-01

Information is gathered about the methods currently used for the study of ride quality in a variety of transportation modes by a variety of research organizations, including universities, Federal agencies, contracting firms, and private industries. Detailed descriptions of these techniques and their strengths and weaknesses, and identifying the organizations using such methods are presented. The specific efforts of the Group's participants, as well as a variety of feasible approaches not currently in use, are presented as methodological alternatives under the three basic factors which must be considered in ride quality studies: research techniques, research environments, and choice of subjects.

Importance of Unit Cells in Accurate Evaluation of the Characteristics of Graphene

NASA Astrophysics Data System (ADS)

Sabzyan, Hassan; Sadeghpour, Narges

2016-04-01

Effects of the size of the unit cell on energy, atomic charges, and phonon frequencies of graphene at the Γ point of the Brillouin zone are studied in the absence and presence of an electric field using density functional theory (DFT) methods (LDA and DFT-PBE functionals with Goedecker-Teter-Hutter (GTH) and Troullier-Martins (TM) norm-conserving pseudopotentials). Two types of unit cells containing nC=4-28 carbon atoms are considered. Results show that stability of graphene increases with increasing size of the unit cell. Energy, atomic charges, and phonon frequencies all converge above nC=24 for all functional-pseudopotentials used. Except for the LDA-GTH calculations, application of an electric field of 0.4 and 0.9 V/nm strengths does not change the trends with the size of the unit cell but instead slightly decreases the binding energy of graphene. Results of this study show that the choice of unit cell size and type is critical for calculation of reliable characteristics of graphene.

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

NASA Technical Reports Server (NTRS)

Ferrante, J.

1978-01-01

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

Precise positioning of an ion in an integrated Paul trap-cavity system using radiofrequency signals

NASA Astrophysics Data System (ADS)

Kassa, Ezra; Takahashi, Hiroki; Christoforou, Costas; Keller, Matthias

2018-03-01

We report a novel miniature Paul ion trap design with an integrated optical fibre cavity which can serve as a building block for a fibre-linked quantum network. In such cavity quantum electrodynamic set-ups, the optimal coupling of the ions to the cavity mode is of vital importance and this is achieved by moving the ion relative to the cavity mode. The trap presented herein features an endcap-style design complemented with extra electrodes on which additional radiofrequency voltages are applied to fully control the pseudopotential minimum in three dimensions. This method lifts the need to use three-dimensional translation stages for moving the fibre cavity with respect to the ion and achieves high integrability, mechanical rigidity and scalability. Not based on modifying the capacitive load of the trap, this method leads to precise control of the pseudopotential minimum allowing the ion to be moved with precisions limited only by the ion's position spread. We demonstrate this by coupling the ion to the fibre cavity and probing the cavity mode profile.

Few-layer and symmetry-breaking effects on the electrical properties of ordered CF3Cl phases on graphene

NASA Astrophysics Data System (ADS)

Morales-Cifuentes, Josue; Wang, Yilin; Reutt-Robey, Janice; Einstein, T. L.

2014-03-01

An effective pseudopotential mechanism for breaking the inherent sub-lattice symmetry of graphene has been studied using DFT calculations on hexagonal boron nitride. Electrical detection of CF3Cl phase transitions on graphene shows the existence of a commensurate ordered phase in which this can be tested. We study the electronic properties of this phase using VASP ver 5.3.3, with ab initio van der Waals density functionals (vdW-DF1 and vdW-DF2). Consistent with a physisorbed phase, binding energies and charge transfer per CF3Cl molecule are calculated to be on the order of 280meV and 0.01e, respectively. By exploring different coverages and orientations of this ordered phase we are able to open a band gap in some configurations; said gap is in the range of 8 to 80meV depending on the strength of the effective pseudopotential. Furthermore, we calculate the screening of these effects in bi-layer and tri-layer graphene. Work supported by NSF-MRSEC at UMD, grant DMR 05-20471 and NSF-CHE 13-05892.

Cascaded lattice Boltzmann method with improved forcing scheme for large-density-ratio multiphase flow at high Reynolds and Weber numbers.

PubMed

Lycett-Brown, Daniel; Luo, Kai H

2016-11-01

A recently developed forcing scheme has allowed the pseudopotential multiphase lattice Boltzmann method to correctly reproduce coexistence curves, while expanding its range to lower surface tensions and arbitrarily high density ratios [Lycett-Brown and Luo, Phys. Rev. E 91, 023305 (2015)PLEEE81539-375510.1103/PhysRevE.91.023305]. Here, a third-order Chapman-Enskog analysis is used to extend this result from the single-relaxation-time collision operator, to a multiple-relaxation-time cascaded collision operator, whose additional relaxation rates allow a significant increase in stability. Numerical results confirm that the proposed scheme enables almost independent control of density ratio, surface tension, interface width, viscosity, and the additional relaxation rates of the cascaded collision operator. This allows simulation of large density ratio flows at simultaneously high Reynolds and Weber numbers, which is demonstrated through binary collisions of water droplets in air (with density ratio up to 1000, Reynolds number 6200 and Weber number 440). This model represents a significant improvement in multiphase flow simulation by the pseudopotential lattice Boltzmann method in which real-world parameters are finally achievable.

Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity

NASA Astrophysics Data System (ADS)

Sclauzero, Gabriele; Dal Corso, Andrea

2013-02-01

An efficient method for computing the Landauer-Büttiker conductance of an open quantum system within DFT+U is presented. The Hubbard potential is included in electronic-structure and transport calculations as a simple renormalization of the nonlocal pseudopotential coefficients by restricting the integration for the onsite occupations within the cutoff spheres of the pseudopotential. We apply the methodology to the case of an Au monatomic chain in the presence of a CO molecule adsorbed on it. We show that the Hubbard U correction removes the spurious magnetization in the pristine Au chain at the equilibrium spacing, as well as the unphysical contribution of d electrons to the conductance, resulting in a single (spin-degenerate) transmission channel and a more realistic conductance of 1G0. We find that the conductance reduction due to CO adsorption is much larger for the atop site than for the bridge site, so that the general picture of electron transport in stretched Au chains given by the local density approximation remains valid at the equilibrium Au-Au spacing within DFT+U.

Influence of collective nonideal shielding on fusion reaction in partially ionized classical nonideal plasmas

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2017-04-01

The collective nonideal effects on the nuclear fusion reaction process are investigated in partially ionized classical nonideal hydrogen plasmas. The effective pseudopotential model taking into account the collective and plasma shielding effects is applied to describe the interaction potential in nonideal plasmas. The analytic expressions of the Sommerfeld parameter, the fusion penetration factor, and the cross section for the nuclear fusion reaction in nonideal plasmas are obtained as functions of the nonideality parameter, Debye length, and relative kinetic energy. It is found that the Sommerfeld parameter is suppressed due to the influence of collective nonideal shielding. However, the collective nonideal shielding is found to enhance the fusion penetration factor in partially ionized classical nonideal plasmas. It is also found that the fusion penetration factors in nonideal plasmas represented by the pseudopotential model are always greater than those in ideal plasmas represented by the Debye-Hückel model. In addition, it is shown that the collective nonideal shielding effect on the fusion penetration factor decreases with an increase of the kinetic energy.

Quasiparticle semiconductor band structures including spin-orbit interactions.

PubMed

Malone, Brad D; Cohen, Marvin L

2013-03-13

We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.

The backcross sterility technique

Treesearch

V. C. Mastro; A. Pellegrini-Toole

1991-01-01

The sterile insect technique (SIT) and the induced inherited (F1) sterility technique have been investigated for a number of lepidopterous pests, including the gypsy moths. Another technique, backcross sterility, which could potentially prove as or more useful for control of pest species has been developed for the control of only one lepidopteran...

Techniques for characterizing lignin

Treesearch

Nicole M. Stark; Daniel J. Yelle; Umesh P. Agarwal

2016-01-01

Many techniques are available to characterize lignin. The techniques presented in this chapter are considered nondegradative, which are commonly applied to lignin. A brief discussion of lignin structure is included with this chapter to aid the reader in understanding why the discussed characterization techniques are appropriate for the study of lignin. Because the...

Separation techniques: Chromatography

PubMed Central

Coskun, Ozlem

2016-01-01

Chromatography is an important biophysical technique that enables the separation, identification, and purification of the components of a mixture for qualitative and quantitative analysis. Proteins can be purified based on characteristics such as size and shape, total charge, hydrophobic groups present on the surface, and binding capacity with the stationary phase. Four separation techniques based on molecular characteristics and interaction type use mechanisms of ion exchange, surface adsorption, partition, and size exclusion. Other chromatography techniques are based on the stationary bed, including column, thin layer, and paper chromatography. Column chromatography is one of the most common methods of protein purification. PMID:28058406

Microalgae harvesting techniques: A review.

PubMed

Singh, Gulab; Patidar, S K

2018-07-01

Microalgae with wide range of commercial applications have attracted a lot of attention of the researchers in the last few decades. However, microalgae utilization is not economically sustainable due to high cost of harvesting. A wide range of solid - liquid separation techniques are available for microalgae harvesting. The techniques include coagulation and flocculation, flotation, centrifugation and filtration or a combination of various techniques. Despite the importance of harvesting to the economics and energy balance, there is no universal harvesting technique for microalgae. Therefore, this review focuses on assessing technical, economical and application potential of various harvesting techniques so as to allow selection of an appropriate technology for cost effectively harvesting of microalgae from their culture medium. Various harvesting and concentrating techniques of microalgae were reviewed to suggest order of suitability of the techniques for four main microalgae applications i.e biofuel, human and animal food, high valued products, and water quality restoration. For deciding the order of suitability, a comparative analysis of various harvesting techniques based on the six common criterions (i.e biomass quality, cost, biomass quantity, processing time, species specific and toxicity) has been done. Based on the order of various techniques vis-a-vis various criteria and preferred order of criteria for various applications, order of suitability of harvesting techniques for various applications has been decided. Among various harvesting techniques, coagulation and flocculation, centrifugation and filtration were found to be most suitable for considered applications. These techniques may be used alone or in combination for increasing the harvesting efficiency. Copyright © 2018 Elsevier Ltd. All rights reserved.

UIAGM Ropehandling Techniques.

ERIC Educational Resources Information Center

Cloutier, K. Ross

The Union Internationale des Associations des Guides de Montagne's (UIAGM) rope handling techniques are intended to form the standard for guiding ropework worldwide. These techniques have become the legal standard for instructional institutions and commercial guiding organizations in UIAGM member countries: Austria, Canada, France, Germany, Great…

Method for automatically evaluating a transition from a batch manufacturing technique to a lean manufacturing technique

DOEpatents

Ivezic, Nenad; Potok, Thomas E.

2003-09-30

A method for automatically evaluating a manufacturing technique comprises the steps of: receiving from a user manufacturing process step parameters characterizing a manufacturing process; accepting from the user a selection for an analysis of a particular lean manufacturing technique; automatically compiling process step data for each process step in the manufacturing process; automatically calculating process metrics from a summation of the compiled process step data for each process step; and, presenting the automatically calculated process metrics to the user. A method for evaluating a transition from a batch manufacturing technique to a lean manufacturing technique can comprise the steps of: collecting manufacturing process step characterization parameters; selecting a lean manufacturing technique for analysis; communicating the selected lean manufacturing technique and the manufacturing process step characterization parameters to an automatic manufacturing technique evaluation engine having a mathematical model for generating manufacturing technique evaluation data; and, using the lean manufacturing technique evaluation data to determine whether to transition from an existing manufacturing technique to the selected lean manufacturing technique.

Comparison of a new noncoplanar intensity-modulated radiation therapy technique for craniospinal irradiation with 3 coplanar techniques

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

Hansen, Anders T., E-mail: andehans@rm.dk; Lukacova, Slavka; Lassen-Ramshad, Yasmin

2015-01-01

When standard conformal x-ray technique for craniospinal irradiation is used, it is a challenge to achieve satisfactory dose coverage of the target including the area of the cribriform plate, while sparing organs at risk. We present a new intensity-modulated radiation therapy (IMRT), noncoplanar technique, for delivering irradiation to the cranial part and compare it with 3 other techniques and previously published results. A total of 13 patients who had previously received craniospinal irradiation with standard conformal x-ray technique were reviewed. New treatment plans were generated for each patient using the noncoplanar IMRT-based technique, a coplanar IMRT-based technique, and a coplanarmore » volumetric-modulated arch therapy (VMAT) technique. Dosimetry data for all patients were compared with the corresponding data from the conventional treatment plans. The new noncoplanar IMRT technique substantially reduced the mean dose to organs at risk compared with the standard radiation technique. The 2 other coplanar techniques also reduced the mean dose to some of the critical organs. However, this reduction was not as substantial as the reduction obtained by the noncoplanar technique. Furthermore, compared with the standard technique, the IMRT techniques reduced the total calculated radiation dose that was delivered to the normal tissue, whereas the VMAT technique increased this dose. Additionally, the coverage of the target was significantly improved by the noncoplanar IMRT technique. Compared with the standard technique, the coplanar IMRT and the VMAT technique did not improve the coverage of the target significantly. All the new planning techniques increased the number of monitor units (MU) used—the noncoplanar IMRT technique by 99%, the coplanar IMRT technique by 122%, and the VMAT technique by 26%—causing concern for leak radiation. The noncoplanar IMRT technique covered the target better and decreased doses to organs at risk compared with the other

Comparison of three different adenoidectomy techniques in children - has the conventional technique been surpassed?

PubMed

Ferreira, Mayra Soares; Mangussi-Gomes, João; Ximendes, Roberta; Evangelista, Anne Rosso; Miranda, Eloá Lumi; Garcia, Leonardo Bomediano; Stamm, Aldo C

2018-01-01

Pharyngeal tonsil hyperplasia is the most frequent cause of nasal obstruction and chronic mouth breathing during childhood. Adenoidectomy is the procedure of choice for the resolution of these symptoms. It is not yet known, however, whether the conventional technique ("blind curettage") has been surpassed by more modern adenoidectomy techniques (video-assisted, with the aid of instruments). This study aimed to compare the conventional adenoidectomy technique with two other emerging techniques, performed in a reference otorhinolaryngology center. This is a prospective and observational study of 33 children submitted to adenoidectomy using 3 different techniques that were followed up for a period of 3 months after surgery. The patients were divided into 3 different groups, according to the adenoidectomy technique: Group A (conventional technique - "blind curettage"); Group B (video-assisted adenoidectomy with microdebrider); Group C (video-assisted adenoidectomy with radiofrequency - Coblation ® ). The surgical time of each procedure was measured, being considered from the moment of insertion of the mouth gag until complete hemostasis was achieved. The questionnaire for quality of life OSA-18 was applied to all caregivers on the day of the surgery and 30-90 days after the procedure. Postoperative complications were also analyzed. For the entire patient sample, there was an improvement in quality of life after the surgery (p < 0.05). When analyzing the evolution of OSA-18 index, all groups showed statistically significant improvement, for all assessed domains. There were no statistically significant differences between the 3 techniques assessed for quality of life improvement after the surgery (p > 0.05). Regarding the duration of the procedure, the conventional technique showed the shortest surgical time when compared to the others (p < 0.05). No postoperative complications were noted, for any patient. The adenoidectomy resulted in improvement of quality of

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

Strubbe, David

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

Dynamic assembly of ultrasoft colloidal networks enables cell invasion within restrictive fibrillar polymers

PubMed Central

Douglas, Alison M.; Fragkopoulos, Alexandros A.; Gaines, Michelle K.; Lyon, L. Andrew; Fernandez-Nieves, Alberto

2017-01-01

In regenerative medicine, natural protein-based polymers offer enhanced endogenous bioactivity and potential for seamless integration with tissue, yet form weak hydrogels that lack the physical robustness required for surgical manipulation, making them difficult to apply in practice. The use of higher concentrations of protein, exogenous cross-linkers, and blending synthetic polymers has all been applied to form more mechanically robust networks. Each relies on generating a smaller network mesh size, which increases the elastic modulus and robustness, but critically inhibits cell spreading and migration, hampering tissue regeneration. Here we report two unique observations; first, that colloidal suspensions, at sufficiently high volume fraction (ϕ), dynamically assemble into a fully percolated 3D network within high-concentration protein polymers. Second, cells appear capable of leveraging these unique domains for highly efficient cell migration throughout the composite construct. In contrast to porogens, the particles in our system remain embedded within the bulk polymer, creating a network of particle-filled tunnels. Whereas this would normally physically restrict cell motility, when the particulate network is created using ultralow cross-linked microgels, the colloidal suspension displays viscous behavior on the same timescale as cell spreading and migration and thus enables efficient cell infiltration of the construct through the colloidal-filled tunnels. PMID:28100492

Dynamic assembly of ultrasoft colloidal networks enables cell invasion within restrictive fibrillar polymers

NASA Astrophysics Data System (ADS)

Douglas, Alison M.; Fragkopoulos, Alexandros A.; Gaines, Michelle K.; Lyon, L. Andrew; Fernandez-Nieves, Alberto; Barker, Thomas H.

2017-01-01

In regenerative medicine, natural protein-based polymers offer enhanced endogenous bioactivity and potential for seamless integration with tissue, yet form weak hydrogels that lack the physical robustness required for surgical manipulation, making them difficult to apply in practice. The use of higher concentrations of protein, exogenous cross-linkers, and blending synthetic polymers has all been applied to form more mechanically robust networks. Each relies on generating a smaller network mesh size, which increases the elastic modulus and robustness, but critically inhibits cell spreading and migration, hampering tissue regeneration. Here we report two unique observations; first, that colloidal suspensions, at sufficiently high volume fraction (ϕ), dynamically assemble into a fully percolated 3D network within high-concentration protein polymers. Second, cells appear capable of leveraging these unique domains for highly efficient cell migration throughout the composite construct. In contrast to porogens, the particles in our system remain embedded within the bulk polymer, creating a network of particle-filled tunnels. Whereas this would normally physically restrict cell motility, when the particulate network is created using ultralow cross-linked microgels, the colloidal suspension displays viscous behavior on the same timescale as cell spreading and migration and thus enables efficient cell infiltration of the construct through the colloidal-filled tunnels.

Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis

NASA Astrophysics Data System (ADS)

Paula Leite, Rodolfo; Santos-Flórez, Pedro Antonio; de Koning, Maurice

2017-09-01

Using molecular dynamics simulations and nonequilibrium thermodynamic-integration techniques we compute the Helmholtz free energies of the body-centered-cubic (bcc), face-centered-cubic (fcc), hexagonal close-packed, and fluid phases of the Uhlenbeck-Ford model (UFM) and use the results to construct its phase diagram. The pair interaction associated with the UFM is characterized by an ultrasoft, purely repulsive pair potential that diverges logarithmically at the origin. We find that the bcc and fcc are the only thermodynamically stable crystalline phases in the phase diagram. Furthermore, we report the existence of two reentrant transition sequences as a function of the number density, one featuring a fluid-bcc-fluid succession and another displaying a bcc-fcc-bcc sequence near the triple point. We find strong resemblances to the phase behavior of other soft, purely repulsive systems such as the Gaussian-core model (GCM), inverse-power-law, and Yukawa potentials. In particular, we find that the fcc-bcc-fluid triple point and the phase boundaries in its vicinity are in good agreement with the prediction supplied by a recently proposed corresponding-states principle [J. Chem. Phys. 134, 241101 (2011), 10.1063/1.3605659; Europhys. Lett. 100, 66004 (2012), 10.1209/0295-5075/100/66004]. The particularly strong resemblance between the behavior of the UFM and GCM models are also discussed.

Fog dispersion. [charged particle technique

NASA Technical Reports Server (NTRS)

Christensen, L. S.; Frost, W.

1980-01-01

The concept of using the charged particle technique to disperse warm fog at airports is investigated and compared with other techniques. The charged particle technique shows potential for warm fog dispersal, but experimental verification of several significant parameters, such as particle mobility and charge density, is needed. Seeding and helicopter downwash techniques are also effective for warm fog disperals, but presently are not believed to be viable techniques for routine airport operations. Thermal systems are currently used at a few overseas airports; however, they are expensive and pose potential environmental problems.

Shore hardness and tensile bond strength of long-term soft denture lining materials.

PubMed

Kim, Bong-Jun; Yang, Hong-So; Chun, Min-Geoung; Park, Yeong-Joon

2014-11-01

Reduced softness and separation from the denture base are the most significant problems of long-term soft lining materials. The purpose of this study was to evaluate the durometer Shore A hardness and tensile bond strength of long-term soft denture lining materials and to investigate the correlation between these 2 properties. A group of 7 soft lining materials, 6 silicone based (Dentusil, GC Reline Soft, GC Reline Ultrasoft, Mucopren Soft, Mucosoft, Sofreliner Tough) and 1 acrylic resin based (Durabase), were evaluated for durometer Shore A hardness and tensile bond strength to heat-polymerized denture base resin (Lucitone 199). A specially designed split mold and loading assembly with a swivel connector were used for the durometer Shore A hardness test and tensile bond strength test to improve accuracy and facilitate measurement. Three specimens of each product were stored in a 37°C water bath, and durometer Shore A hardness tests were carried out after 24 hours and 28 days. A tensile bond strength test was carried out for 10 specimens of each product, which were stored in a 37°C water bath for 24 hours before the test. Repeated-measures ANOVA, the Kruskal-Wallis and Duncan multiple range tests, and the Spearman correlation were used for statistical analyses. The repeated-measures ANOVA found significant durometer Shore A hardness differences for the materials (P<.001) and the interaction effect (aging×materials) (P<.001). GC Reline Ultrasoft showed the lowest mean durometer Shore A hardness (21.30 ±0.29 for 24 hours, 34.73 ±0.47 for 28 days), and GC Reline Soft showed the highest mean durometer Shore A hardness (50.13 ±0.48 for 24 hours, 57.20 ±0.28 for 28 days). The Kruskal-Wallis test found a significant difference in the mean tensile bond strength values (P<.001). GC Reline Ultrasoft (0.82 ±0.32 MPa) and Mucopren Soft (0.96 ±0.46 MPa) had a significantly lower mean tensile bond strength (P<.05). GC Reline Soft had the highest mean tensile bond

A novel side branch protection technique in coronary stent implantation: Jailed Corsair technique.

PubMed

Numasawa, Yohei; Sakakura, Kenichi; Yamamoto, Kei; Yamamoto, Shingo; Taniguchi, Yousuke; Fujita, Hideo; Momomura, Shin-Ichi

2017-06-01

Side branch occlusion, which was one of the common complications in percutaneous coronary interventions, was closely associated with cardiac death and myocardial infarction. Clinical guidelines also support the importance of preservation of physiologic blood flow in SB during PCI to bifurcation lesions. In order to avoid side branch occlusion during stent implantation, we often performed the jailed wire technique, in which a conventional guide wire was inserted to the side branch before stent implantation to the main vessel. However, the jailed wire technique could not always prevent side branch occlusion. In this case report, we described a case of 72-year-old male suffering from angina pectoris. Coronary angiography revealed the diffuse calcified stenosis in the proximal and middle of left anterior descending coronary artery, and the large diagonal branch originated from the middle of the stenosis. To prevent side branch occlusion, we performed a novel side branch protection technique by using the Corsair microcatheter (Asahi Intecc, Nagoya, Japan). In this case report, we illustrated this "Jailed Corsair technique", and discussed the advantage compared to other side branch protection techniques such as the jailed balloon technique. Copyright © 2017 Elsevier Inc. All rights reserved.

Next generation initiation techniques

NASA Technical Reports Server (NTRS)

Warner, Tom; Derber, John; Zupanski, Milija; Cohn, Steve; Verlinde, Hans

1993-01-01

Four-dimensional data assimilation strategies can generally be classified as either current or next generation, depending upon whether they are used operationally or not. Current-generation data-assimilation techniques are those that are presently used routinely in operational-forecasting or research applications. They can be classified into the following categories: intermittent assimilation, Newtonian relaxation, and physical initialization. It should be noted that these techniques are the subject of continued research, and their improvement will parallel the development of next generation techniques described by the other speakers. Next generation assimilation techniques are those that are under development but are not yet used operationally. Most of these procedures are derived from control theory or variational methods and primarily represent continuous assimilation approaches, in which the data and model dynamics are 'fitted' to each other in an optimal way. Another 'next generation' category is the initialization of convective-scale models. Intermittent assimilation systems use an objective analysis to combine all observations within a time window that is centered on the analysis time. Continuous first-generation assimilation systems are usually based on the Newtonian-relaxation or 'nudging' techniques. Physical initialization procedures generally involve the use of standard or nonstandard data to force some physical process in the model during an assimilation period. Under the topic of next-generation assimilation techniques, variational approaches are currently being actively developed. Variational approaches seek to minimize a cost or penalty function which measures a model's fit to observations, background fields and other imposed constraints. Alternatively, the Kalman filter technique, which is also under investigation as a data assimilation procedure for numerical weather prediction, can yield acceptable initial conditions for mesoscale models. The

Mathematical Optimization Techniques

NASA Technical Reports Server (NTRS)

Bellman, R. (Editor)

1963-01-01

The papers collected in this volume were presented at the Symposium on Mathematical Optimization Techniques held in the Santa Monica Civic Auditorium, Santa Monica, California, on October 18-20, 1960. The objective of the symposium was to bring together, for the purpose of mutual education, mathematicians, scientists, and engineers interested in modern optimization techniques. Some 250 persons attended. The techniques discussed included recent developments in linear, integer, convex, and dynamic programming as well as the variational processes surrounding optimal guidance, flight trajectories, statistical decisions, structural configurations, and adaptive control systems. The symposium was sponsored jointly by the University of California, with assistance from the National Science Foundation, the Office of Naval Research, the National Aeronautics and Space Administration, and The RAND Corporation, through Air Force Project RAND.

A New Approach to an Old Technique-The S.U.T.R. First Technique.

PubMed

Jones, Frank; Lewis, Catherine; Knight, Darryl; Bacon, Louise; Patel, Vijay; Moore, Carolyn

2018-04-01

Ventral and incisional hernias of the abdominal wall are common problems treated by surgeons around the globe. Incisional hernias are common postoperative complications of abdominal laparotomies with a reported incidence of up to 20 per cent. The increasing use of prosthetic mesh in open ventral hernia repairs necessitated the development of different operative techniques used in the repairs. It also required that surgeons become facile with placement of the mesh in different anatomical positions on the abdominal wall. One of the most common locations is placement of the mesh in the underlay position. Many surgeons who use the underlay technique have expressed significant concerns. Among these are fear of an inadvertent bowel injury while placing the mesh, poor visualization during mesh placement, and the inability to use the underlay technique for difficult hernias. We present a very useful, if not, novel technique of open hernia repair using mesh in the underlay position that helps to 1) prevent complications, 2) facilitate easier mesh fixation, 3) simplify open repair of atypical ventral hernias, and 4) reduce total operative time while still adhering to the important fundamental principles of a tension-free hernia repair. This technique as we describe it has been compared with the old parachute technique, but we think this is a significant improvement of that seldom used technique. We believe the use of this technique for the underlay position makes open ventral hernia repair safer, faster, and easier; however, our goal for this article is to describe the procedure in detail. In addition, we recently have started using this technique to fix the mesh when doing the retrorectus approach as well.

Volcano deformation--Geodetic monitoring techniques

USGS Publications Warehouse

Dzurisin, Daniel; Lu, Zhong

2007-01-01

This book describes the techniques used by volcanologists to successfully predict several recent volcanic eruptions by combining information from various scientific disciplines, including geodetic techniques. Many recent developments in the use of state-of-the-art and emerging techniques, including Global Positioning System and Synthetic Aperture Radar Interferometry, mean that most books on volcanology are out of date, and this book includes chapters devoted entirely to these two techniques.

Managerial Techniques in Educational Administration.

ERIC Educational Resources Information Center

Lane, John J.

1983-01-01

Management techniques developed during the past 20 years assume the rational bureaucratic model. School administration requires contingent techniques. Quality Circle, Theory Z, and the McKenzie 7-Framework are discussed as techniques to increase school productivity. (MD)

Molecular structure of bottlebrush polymers in melts

PubMed Central

Paturej, Jarosław; Sheiko, Sergei S.; Panyukov, Sergey; Rubinstein, Michael

2016-01-01

Bottlebrushes are fascinating macromolecules that display an intriguing combination of molecular and particulate features having vital implications in both living and synthetic systems, such as cartilage and ultrasoft elastomers. However, the progress in practical applications is impeded by the lack of knowledge about the hierarchic organization of both individual bottlebrushes and their assemblies. We delineate fundamental correlations between molecular architecture, mesoscopic conformation, and macroscopic properties of polymer melts. Numerical simulations corroborate theoretical predictions for the effect of grafting density and side-chain length on the dimensions and rigidity of bottlebrushes, which effectively behave as a melt of flexible filaments. These findings provide quantitative guidelines for the design of novel materials that allow architectural tuning of their properties in a broad range without changing chemical composition. PMID:28861466

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

Song, Bo; Yao, Shurong; Nie, Xu

In this paper, a new type of highly stretchable strain sensor was developed to measure large strains. The sensor was based on the piezo-resistive response of carbon nanotube (CNT)/polydimethylsiloxane (PDMS) composite thin films. The piezo-resistive response of CNT composite gives accurate strain measurement with high frequency response, while the ultra-soft PDMS matrix provides high flexibility and ductility for large strain measurement. Experimental results show that the CNT/PDMS sensor measures large strains (up to 8 %) with an excellent linearity and a fast frequency response. The new miniature strain sensor also exhibits much higher sensitivities than the conventional foil strain gages,more » as its gauge factor is 500 times of that of the conventional foil strain gages.« less

Highly stretchable miniature strain sensor for large dynamic strain measurement

DOE PAGES

Song, Bo; Yao, Shurong; Nie, Xu; ...

2016-01-01

In this paper, a new type of highly stretchable strain sensor was developed to measure large strains. The sensor was based on the piezo-resistive response of carbon nanotube (CNT)/polydimethylsiloxane (PDMS) composite thin films. The piezo-resistive response of CNT composite gives accurate strain measurement with high frequency response, while the ultra-soft PDMS matrix provides high flexibility and ductility for large strain measurement. Experimental results show that the CNT/PDMS sensor measures large strains (up to 8 %) with an excellent linearity and a fast frequency response. The new miniature strain sensor also exhibits much higher sensitivities than the conventional foil strain gages,more » as its gauge factor is 500 times of that of the conventional foil strain gages.« less

Impact of Beads and Drops on a Repellent Solid Surface: A Unified Description

NASA Astrophysics Data System (ADS)

Arora, S.; Fromental, J.-M.; Mora, S.; Phou, Ty; Ramos, L.; Ligoure, C.

2018-04-01

We investigate freely expanding sheets formed by ultrasoft gel beads, and liquid and viscoelastic drops, produced by the impact of the bead or drop on a silicon wafer covered with a thin layer of liquid nitrogen that suppresses viscous dissipation thanks to an inverse Leidenfrost effect. Our experiments show a unified behavior for the impact dynamics that holds for solids, liquids, and viscoelastic fluids and that we rationalize by properly taking into account elastocapillary effects. In this framework, the classical impact dynamics of solids and liquids, as far as viscous dissipation is negligible, appears as the asymptotic limits of a universal theoretical description. A novel material-dependent characteristic velocity that includes both capillary and bulk elasticity emerges from this unified description of the physics of impact.

Loop technique.

PubMed

Seeburger, Joerg; Noack, Thilo; Winkfein, Michael; Ender, Joerg; Mohr, Friedrich Wilhelm

2010-01-01

The loop technique facilitates mitral valve repair for leaflet prolapse by implantation of Gore-Tex neo-chordae. The key feature of the technique is a premade bundle of four loops made out of one suture. The loops are available in different lengths ranging from 10 to 26 mm. After assessment of the ideal length of neo-chordae with a caliper the loops are then secured to the body of the papillary muscle over an additional felt pledget. In the following step, the free ends of the loops are distributed along the free margin of the prolapsing segment using one additional suture for each loop.

FP core carrier technique: thermoplasticized gutta-percha root canal obturation technique using polypropylene core.

PubMed

Kato, Hiroshi; Nakagawa, Kan-Ichi

2010-01-01

Core carrier techniques are unique among the various root canal filling techniques for delivering and compacting gutta-percha in the prepared root canal system. Thermafil (TF), considered the major core carrier device, is provided as an obturator consisting of a master core coated with thermoplasticized gutta-percha. We have devised a thermoplasticized gutta-percha filling technique using a polypropylene core, FlexPoint® NEO (FP), which was developed as a canal filling material that can be sterilized in an autoclave. Therefore, FP can be coated onto thermoplasticized gutta-percha and inserted into the prepared canal as a core carrier. The FP core carrier technique offers many advantages over the TF system: the core can be tested in the root canal and verified radiographically; the core can be adjusted to fit and surplus material easily removed; furthermore the core can be easily removed for retreatment. The clinical procedure of the FP core carrier technique is simple, and similar that with the TF system. Thermoplasticized gutta-percha in a syringe is heated in an oven and extruded onto the FP core carrier after a trial insertion. The FP core carrier is inserted into the root canal to the working length. Excess FP is then removed with a red-hot plastic instrument at the orifice of the root canal. The FP core carrier technique incorporates the clinical advantages of the existing TF system while minimizing the disadvantages. Hence the FP core carrier technique is very useful in clinical practice. This paper describes the FP core carrier technique as a new core based method.

Thermodynamics properties of lanthanide series near melting point-A pseudopotential approach

NASA Astrophysics Data System (ADS)

Suthar, P. H.; Gajjar, P. N.

2018-04-01

The present paper deals with computational study of thermodynamics properties for fifteen elements of lanthanide series. The Helmholtz free energy (F), Internal energy (E) and Entropy (S)have been computed using variational method based on the Gibbs-Bogoliubov (GB) along with Percus-Yevick hard sphere reference system and Gajjar's model potential. The local field correction function proposed by Taylor is applied to introduce the exchange and correlation effects in the study of thermodynamics of these metals. The present results in comparison with available theoretical and experimental are found to be in good agreement and confirm the ability of the model potential.

Seals and Sealing Techniques

NASA Technical Reports Server (NTRS)

1972-01-01

Developments by the aerospace industry in seals and sealing techniques are announced for possible use in other areas. The announcements presented are grouped as: sealing techniques for cryogenic fluids, high pressure applications, and modification for improved performance.

DCT-based cyber defense techniques

NASA Astrophysics Data System (ADS)

Amsalem, Yaron; Puzanov, Anton; Bedinerman, Anton; Kutcher, Maxim; Hadar, Ofer

2015-09-01

With the increasing popularity of video streaming services and multimedia sharing via social networks, there is a need to protect the multimedia from malicious use. An attacker may use steganography and watermarking techniques to embed malicious content, in order to attack the end user. Most of the attack algorithms are robust to basic image processing techniques such as filtering, compression, noise addition, etc. Hence, in this article two novel, real-time, defense techniques are proposed: Smart threshold and anomaly correction. Both techniques operate at the DCT domain, and are applicable for JPEG images and H.264 I-Frames. The defense performance was evaluated against a highly robust attack, and the perceptual quality degradation was measured by the well-known PSNR and SSIM quality assessment metrics. A set of defense techniques is suggested for improving the defense efficiency. For the most aggressive attack configuration, the combination of all the defense techniques results in 80% protection against cyber-attacks with PSNR of 25.74 db.

Review of advanced imaging techniques

PubMed Central

Chen, Yu; Liang, Chia-Pin; Liu, Yang; Fischer, Andrew H.; Parwani, Anil V.; Pantanowitz, Liron

2012-01-01

Pathology informatics encompasses digital imaging and related applications. Several specialized microscopy techniques have emerged which permit the acquisition of digital images (“optical biopsies”) at high resolution. Coupled with fiber-optic and micro-optic components, some of these imaging techniques (e.g., optical coherence tomography) are now integrated with a wide range of imaging devices such as endoscopes, laparoscopes, catheters, and needles that enable imaging inside the body. These advanced imaging modalities have exciting diagnostic potential and introduce new opportunities in pathology. Therefore, it is important that pathology informaticists understand these advanced imaging techniques and the impact they have on pathology. This paper reviews several recently developed microscopic techniques, including diffraction-limited methods (e.g., confocal microscopy, 2-photon microscopy, 4Pi microscopy, and spatially modulated illumination microscopy) and subdiffraction techniques (e.g., photoactivated localization microscopy, stochastic optical reconstruction microscopy, and stimulated emission depletion microscopy). This article serves as a primer for pathology informaticists, highlighting the fundamentals and applications of advanced optical imaging techniques. PMID:22754737

Sensorimotor System Measurement Techniques

PubMed Central

Riemann, Bryan L.; Myers, Joseph B.; Lephart, Scott M.

2002-01-01

Objective: To provide an overview of currently available sensorimotor assessment techniques. Data Sources: We drew information from an extensive review of the scientific literature conducted in the areas of proprioception, neuromuscular control, and motor control measurement. Literature searches were conducted using MEDLINE for the years 1965 to 1999 with the key words proprioception, somatosensory evoked potentials, nerve conduction testing, electromyography, muscle dynamometry, isometric, isokinetic, kinetic, kinematic, posture, equilibrium, balance, stiffness, neuromuscular, sensorimotor, and measurement. Additional sources were collected using the reference lists of identified articles. Data Synthesis: Sensorimotor measurement techniques are discussed with reference to the underlying physiologic mechanisms, influential factors and locations of the variable within the system, clinical research questions, limitations of the measurement technique, and directions for future research. Conclusions/Recommendations: The complex interactions and relationships among the individual components of the sensorimotor system make measuring and analyzing specific characteristics and functions difficult. Additionally, the specific assessment techniques used to measure a variable can influence attained results. Optimizing the application of sensorimotor research to clinical settings can, therefore, be best accomplished through the use of common nomenclature to describe underlying physiologic mechanisms and specific measurement techniques. PMID:16558672

Advantage of the modified Lunn-McNeil technique over Kalbfleisch-Prentice technique in competing risks

NASA Astrophysics Data System (ADS)

Lukman, Iing; Ibrahim, Noor A.; Daud, Isa B.; Maarof, Fauziah; Hassan, Mohd N.

2002-03-01

Survival analysis algorithm is often applied in the data mining process. Cox regression is one of the survival analysis tools that has been used in many areas, and it can be used to analyze the failure times of aircraft crashed. Another survival analysis tool is the competing risks where we have more than one cause of failure acting simultaneously. Lunn-McNeil analyzed the competing risks in the survival model using Cox regression with censored data. The modified Lunn-McNeil technique is a simplify of the Lunn-McNeil technique. The Kalbfleisch-Prentice technique is involving fitting models separately from each type of failure, treating other failure types as censored. To compare the two techniques, (the modified Lunn-McNeil and Kalbfleisch-Prentice) a simulation study was performed. Samples with various sizes and censoring percentages were generated and fitted using both techniques. The study was conducted by comparing the inference of models, using Root Mean Square Error (RMSE), the power tests, and the Schoenfeld residual analysis. The power tests in this study were likelihood ratio test, Rao-score test, and Wald statistics. The Schoenfeld residual analysis was conducted to check the proportionality of the model through its covariates. The estimated parameters were computed for the cause-specific hazard situation. Results showed that the modified Lunn-McNeil technique was better than the Kalbfleisch-Prentice technique based on the RMSE measurement and Schoenfeld residual analysis. However, the Kalbfleisch-Prentice technique was better than the modified Lunn-McNeil technique based on power tests measurement.

Laser two focus techniques

NASA Astrophysics Data System (ADS)

Schodl, R.

The development of the laser two focus velocimetry are reviewed. The fundamentals of this nonintrusive fluid flow velocity measurement technique are described. Emphasis is placed upon the advances of this technique. Results of measurements in a very small flow channel and in a small turbocharger compressor rotor are presented. The influence of beam diameter - beam separation ratio on the measuring accuracy and on the measuring time is treated. A multicolor two dimensional system with selectable beam separation is presented. The laser Doppler and the laser two focus techniques are compared.

Island custom blocking technique

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

Carabetta, R.J.

The technique of Island blocking is being used more frequently since the advent of our new head and neck blocking techniques and the implementation of a newly devised lung protocol. The system presented affords the mould room personnel a quick and accurate means of island block fabrication without the constant remeasuring or subtle shifting to approximate correct placement. The cookie cutter is easily implemented into any department's existing block cutting techniques. The device is easily and inexpensively made either in a machine shop or acquired by contacting the author.

The radiocarbon hydroxyl technique

NASA Technical Reports Server (NTRS)

Campbell, Malcolm J.; Sheppard, John C.

1994-01-01

The Radiocarbon Technique depends upon measuring the rate of oxidation of CO in an essentially unperturbed sample of air. The airborne technique is slightly different. Hydroxyl concentrations can be calculated directly; peroxyl concentrations can be obtained by NO doping.

Photogrammetric techniques for aerospace applications

NASA Astrophysics Data System (ADS)

Liu, Tianshu; Burner, Alpheus W.; Jones, Thomas W.; Barrows, Danny A.

2012-10-01

Photogrammetric techniques have been used for measuring the important physical quantities in both ground and flight testing including aeroelastic deformation, attitude, position, shape and dynamics of objects such as wind tunnel models, flight vehicles, rotating blades and large space structures. The distinct advantage of photogrammetric measurement is that it is a non-contact, global measurement technique. Although the general principles of photogrammetry are well known particularly in topographic and aerial survey, photogrammetric techniques require special adaptation for aerospace applications. This review provides a comprehensive and systematic summary of photogrammetric techniques for aerospace applications based on diverse sources. It is useful mainly for aerospace engineers who want to use photogrammetric techniques, but it also gives a general introduction for photogrammetrists and computer vision scientists to new applications.

EDITORIAL: Imaging systems and techniques Imaging systems and techniques

NASA Astrophysics Data System (ADS)

Yang, Wuqiang; Giakos, George; Nikita, Konstantina; Pastorino, Matteo; Karras, Dimitrios

2009-10-01

The papers in this special issue focus on providing the state-of-the-art approaches and solutions to some of the most challenging imaging areas, such as the design, development, evaluation and applications of imaging systems, measuring techniques, image processing algorithms and instrumentation, with an ultimate aim of enhancing the measurement accuracy and image quality. This special issue explores the principles, engineering developments and applications of new imaging systems and techniques, and encourages broad discussion of imaging methodologies, shaping the future and identifying emerging trends. The multi-faceted field of imaging requires drastic adaptation to the rapid changes in our society, economy, environment and technological evolution. There is an urgent need to address new problems, which tend to be either static but complex, or dynamic, e.g. rapidly evolving with time, with many unknowns, and to propose innovative solutions. For instance, the battles against cancer and terror, monitoring of space resources and enhanced awareness, management of natural resources and environmental monitoring are some of the areas that need to be addressed. The complexity of the involved imaging scenarios and demanding design parameters, e.g. speed, signal-to-noise ratio (SNR), specificity, contrast, spatial resolution, scatter rejection, complex background and harsh environments, necessitate the development of a multi-functional, scalable and efficient imaging suite of sensors, solutions driven by innovation, and operation on diverse detection and imaging principles. Efficient medical imaging techniques capable of providing physiological information at the molecular level present another important research area. Advanced metabolic and functional imaging techniques, operating on multiple physical principles, and using high-resolution, high-selectivity nano-imaging methods, quantum dots, nanoparticles, biomarkers, nanostructures, nanosensors, micro-array imaging chips

21 CFR 820.250 - Statistical techniques.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Statistical techniques. 820.250 Section 820.250...) MEDICAL DEVICES QUALITY SYSTEM REGULATION Statistical Techniques § 820.250 Statistical techniques. (a... statistical techniques required for establishing, controlling, and verifying the acceptability of process...

21 CFR 820.250 - Statistical techniques.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Statistical techniques. 820.250 Section 820.250...) MEDICAL DEVICES QUALITY SYSTEM REGULATION Statistical Techniques § 820.250 Statistical techniques. (a... statistical techniques required for establishing, controlling, and verifying the acceptability of process...

EDITORIAL: Measurement techniques for multiphase flows Measurement techniques for multiphase flows

NASA Astrophysics Data System (ADS)

Okamoto, Koji; Murai, Yuichi

2009-11-01

Research on multiphase flows is very important for industrial applications, including power stations, vehicles, engines, food processing and so on. Multiphase flows originally have nonlinear features because of multiphase systems. The interaction between the phases plays a very interesting role in the flows. The nonlinear interaction causes the multiphase flows to be very complicated. Therefore techniques for measuring multiphase flows are very useful in helping to understand the nonlinear phenomena. The state-of-the-art measurement techniques were presented and discussed at the sixth International Symposium on Measurement Techniques for Multiphase Flows (ISMTMF2008) held in Okinawa, Japan, on 15-17 December 2008. This special feature of Measurement Science and Technology includes selected papers from ISMTMF2008. Okinawa has a long history as the Ryukyus Kingdom. China, Japan and many western Pacific countries have had cultural and economic exchanges through Okinawa for over 1000 years. Much technical and scientific information was exchanged at the symposium in Okinawa. The proceedings of ISMTMF2008 apart from these special featured papers were published in Journal of Physics: Conference Series vol. 147 (2009). We would like to express special thanks to all the contributors to the symposium and this special feature. This special feature will be a milestone in measurement techniques for multiphase flows.

Biomechanical comparison of the double-push technique and the conventional skate skiing technique in cross-country sprint skiing.

PubMed

Stöggl, Thomas; Müller, Erich; Lindinger, Stefan

2008-09-01

The aims of the study were to: (1) adapt the "double-push" technique from inline skating to cross-country skiing; (2) compare this new skiing technique with the conventional skate skiing cross-country technique; and (3) test the hypothesis that the double-push technique improves skiing speed in a short sprint. 13 elite skiers performed maximum-speed sprints over 100 m using the double-push skate skiing technique and using the conventional "V2" skate skiing technique. Pole and plantar forces, knee angle, cycle characteristics, and electromyography of nine lower body muscles were analysed. We found that the double-push technique could be successfully transferred to cross-country skiing, and that this new technique is faster than the conventional skate skiing technique. The double-push technique was 2.9 +/- 2.2% faster (P < 0.001), which corresponds to a time advantage of 0.41 +/- 0.31 s over 100 m. The double-push technique had a longer cycle length and a lower cycle rate, and it was characterized by higher muscle activity, higher knee extension amplitudes and velocities, and higher peak foot forces, especially in the first phase of the push-off. Also, the foot was more loaded laterally in the double-push technique than in the conventional skate skiing technique.

Nondestructive testing techniques

NASA Astrophysics Data System (ADS)

Bray, Don E.; McBride, Don

A comprehensive reference covering a broad range of techniques in nondestructive testing is presented. Based on years of extensive research and application at NASA and other government research facilities, the book provides practical guidelines for selecting the appropriate testing methods and equipment. Topics discussed include visual inspection, penetrant and chemical testing, nuclear radiation, sonic and ultrasonic, thermal and microwave, magnetic and electromagnetic techniques, and training and human factors. (No individual items are abstracted in this volume)

Fabrication of fixed implant prostheses using function bite impression technique (FBI technique).

PubMed

Suzuki, Yasunori; Shimpo, Hidemasa; Ohkubo, Chikahiro; Kurtz, Kenneth S

2012-10-01

The patient was partially edentulous, lacking both the first mandibular molars. The FBI and the conventional impression technique were used for the fabrication of implant-fixed prosthesis replacing the right and left molars, respectively. In the FBI technique, the definitive impression was made under occlusal force and functionally generated path (FGP) recording at the same time. The right and left occlusal contact areas were compared after completing the implant-fixed prosthesis rehabilitation. It has been suggested that accuracy of the impression and maxillomandibular registration is necessary to ensure a satisfactory long-term clinical outcome. The transfer of the exact position of the implants to the working cast is even more important because implants lack the mobility of natural teeth. There are displacement differences between implants and natural teeth under occlusal force. The FBI technique may compensate for this difference in accuracy. Using the FBI technique, a precise prosthesis could be produced by completing simultaneously the maxillomandibular registration, impression and FGP. Copyright © 2012 Japan Prosthodontic Society. All rights reserved.

Laser Doppler measurement techniques for spacecraft

NASA Technical Reports Server (NTRS)

Kinman, Peter W.; Gagliardi, Robert M.

1986-01-01

Two techniques are proposed for using laser links to measure the relative radial velocity of two spacecraft. The first technique determines the relative radial velocity from a measurement of the two-way Doppler shift on a transponded radio-frequency subcarrier. The subcarrier intensity-modulates reciprocating laser beams. The second technique determines the relative radial velocity from a measurement of the two-way Doppler shift on an optical frequency carrier which is transponded between spacecraft using optical Costas loops. The first technique might be used in conjunction with noncoherent optical communications, while the second technique is compatible with coherent optical communications. The first technique simultaneously exploits the diffraction advantage of laser beams and the maturity of radio-frequency phase-locked loop technology. The second technique exploits both the diffraction advantage of laser beams and the large Doppler effect at optical frequencies. The second technique has the potential for greater accuracy; unfortunately, it is more difficult to implement since it involves optical Costas loops.

Interactive algebraic grid-generation technique

NASA Technical Reports Server (NTRS)

Smith, R. E.; Wiese, M. R.

1986-01-01

An algebraic grid generation technique and use of an associated interactive computer program are described. The technique, called the two boundary technique, is based on Hermite cubic interpolation between two fixed, nonintersecting boundaries. The boundaries are referred to as the bottom and top, and they are defined by two ordered sets of points. Left and right side boundaries which intersect the bottom and top boundaries may also be specified by two ordered sets of points. when side boundaries are specified, linear blending functions are used to conform interior interpolation to the side boundaries. Spacing between physical grid coordinates is determined as a function of boundary data and uniformly space computational coordinates. Control functions relating computational coordinates to parametric intermediate variables that affect the distance between grid points are embedded in the interpolation formulas. A versatile control function technique with smooth-cubic-spline functions is presented. The technique works best in an interactive graphics environment where computational displays and user responses are quickly exchanged. An interactive computer program based on the technique and called TBGG (two boundary grid generation) is also described.

Presentation-Oriented Visualization Techniques.

PubMed

Kosara, Robert

2016-01-01

Data visualization research focuses on data exploration and analysis, yet the vast majority of visualizations people see were created for a different purpose: presentation. Whether we are talking about charts showing data to help make a presenter's point, data visuals created to accompany a news story, or the ubiquitous infographics, many more people consume charts than make them. Traditional visualization techniques treat presentation as an afterthought, but are there techniques uniquely suited to data presentation but not necessarily ideal for exploration and analysis? This article focuses on presentation-oriented techniques, considering their usefulness for presentation first and any other purposes as secondary.

Mean-field potential approach for thermodynamic properties of lanthanide: Europium as a prototype

NASA Astrophysics Data System (ADS)

Kumar, Priyank; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

2018-03-01

In the present paper, a simple conjunction scheme [mean-field potential (MFP) + local pseudopotential] is used to study the thermodynamic properties of divalent lanthanide europium (Eu) at extreme environment. Present study has been carried out due to the fact that divalent nature of Eu arises because of stable half-filled 4f-shell at ambient condition, which has great influence on the thermodynamic properties at extreme environment. Due to such electronic structure, it is different from remaining lanthanides having incomplete 4f-shell. The presently computed results of thermodynamic properties of Eu are in good agreement with the experimental results. Looking to such success, it seems that the concept of MFP approach is successful to account contribution due to nuclear motion to the total Helmholtz free energy at finite temperatures and pressure-induced inter-band transfer of electrons for condensed state of matter. The local pseudopotential is used to evaluate cold energy and hence MFP accounts the s-p-d-f hybridization properly. Looking to the reliability and transferability along with its computational and conceptual simplicity, we would like to extend the present scheme for the study of thermodynamic properties of remaining lanthanides and actinides at extreme environment.

Electronic structure and spectra of the RbHe van der Waals system including spin orbit interaction

NASA Astrophysics Data System (ADS)

Dhiflaoui, Jamila; Bejaoui, Mohamed; Berriche, Hamid

2017-12-01

The potential energy interaction, the spectroscopic properties and dipole functions of the RbHe van der Waals dimer have been investigated. We used a one-electron pseudopotential approach and large Gaussian basis sets to represent the two atoms Rb and He. The Rb+ core and the electron-He interactions were replaced by semi-local pseudopotentials and a core-core interaction is included. Therefore, the number of active electrons of RbHe is reduced to only one electron. Consequently, the potential energy curves and dipole moments for many electronic states dissociating into Rb(5s,5p,4d,6s,6p,5d,7s)+He are performed at the SCF level. In addition, the spin-orbit coupling is included in the calculation. The Rb+He interaction, in its ground state, is taken from accurate CCSD (T) calculations and fitted to an analytical expression for a better description of the potential in all internuclear ranges. The spectroscopic properties of the RbHe electronic states are extracted. The comparison of these constants has shown a very good agreement for the ground state as well as for the lower excited states when compared with existing theoretical and experimental studies.

Uranium phase diagram from first principles

NASA Astrophysics Data System (ADS)

Yanilkin, Alexey; Kruglov, Ivan; Migdal, Kirill; Oganov, Artem; Pokatashkin, Pavel; Sergeev, Oleg

2017-06-01

The work is devoted to the investigation of uranium phase diagram up to pressure of 1 TPa and temperature of 15 kK based on density functional theory. First of all the comparison of pseudopotential and full potential calculations is carried out for different uranium phases. In the second step, phase diagram at zero temperature is investigated by means of program USPEX and pseudopotential calculations. Stable and metastable structures with close energies are selected. In order to obtain phase diagram at finite temperatures the preliminary selection of stable phases is made by free energy calculation based on small displacement method. For remaining candidates the accurate values of free energy are obtained by means of thermodynamic integration method (TIM). For this purpose quantum molecular dynamics are carried out at different volumes and temperatures. Interatomic potentials based machine learning are developed in order to consider large systems and long times for TIM. The potentials reproduce the free energy with the accuracy 1-5 meV/atom, which is sufficient for prediction of phase transitions. The equilibrium curves of different phases are obtained based on free energies. Melting curve is calculated by modified Z-method with developed potential.

Superconducting state parameters of bulk amorphous alloys

NASA Astrophysics Data System (ADS)

Vora, A. M.

2012-12-01

Well recognized empty core pseudopotential of Ashcroft is used to investigate the superconducting state parameters viz; electron-phonon coupling strength λ, Coulomb pseudopotential μ*, transition temperature T C , isotope effect exponent α and effective interaction strength N O V of some (Ni33Zr67)1- x V x ( x = 0, 0.05, 0.1, 0.15) bulk amorphous alloys. We have incorporated five different types of local field correction functions, proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) to show the effect of exchange and correlation on the aforesaid properties. Very strong influence of the various exchange and correlation functions is concluded from the present study. The T C obtained from local field correction function proposed by Sarkar et al. (S) is in excellent agreement with available theoretical data. Quadratic T C equation has been proposed providing successfully the T C values of bulk amorphous alloys under consideration. Also, the present results are found in qualitative agreement with other such earlier reported data, which confirm the superconducting phase in the s bulk amorphous alloys.

First principles study of Al and C-doped MgB2: evolution of two gaps and critical temperature

NASA Astrophysics Data System (ADS)

de La Peña-Seaman, Omar; de Coss, Romeo; Heid, Rolf; Bohnen, Klaus-Peter

2008-03-01

We have studied the electron-phonon and superconducting properties of the Mg1-xAlxB2 and MgB2(1-x)C2x alloys within the framework of density functional perturbation theory, using a mixed-basis pseudopotential method and the virtual crystal approximation (VCA) for modeling the alloys. For both systems, the Eliashberg spectral function (2̂F(φ)) and the electron-phonon coupling parameter (λ) have been calculated in the two band model (σ,π) for several concentrations until x(Al)=0.55 and x(C)=0.175. Using the calculated 2̂ijF(φ) and a diagonal expression for the Coulomb pseudopotential matrix, &*circ;, we solved numerically the Eliashberg gap equations in the two band model without interband scattering. We reproduce the experimental decreasing behavior of δσ(x), δπ(x), and Tc(x) for both alloy systems. The role of the interband scattering in the observed behavior of the superconducting gaps and Tc in the Al- and C-MgB2 alloys is discussed. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 43830-F.

Ethical Use of Gestalt Techniques.

ERIC Educational Resources Information Center

Given, Jane A.

The purpose of this paper is to engender a healthy respect for Gestalt theory and techniques and the use of the techniques in the client's best interest and in the interest of positive professional and self-development in the practitioner. An overview of Gestalt techniques is provided, concentrating on the two category divisions of experiments and…

Nanosecond Pulse Technique

DTIC Science & Technology

1989-03-17

along line. As is evident, input resistance of parabolic line differs from input resistance of usual uniform forming line only by presence of term - 1...i.e., the same problem, which stands also before pulse technique in usual understanding of this term , i.e., before microsecond pulse technique...frequencies occurs inequality i,<Lw. Therefore it is possible to record DOC - 88076701 PAGE 17 I L.-Vi=zsV(L,+L.)C z -/L-C (j+ 2Law or, using expression (1.4

Anatomic partial nephrectomy: technique evolution.

PubMed

Azhar, Raed A; Metcalfe, Charles; Gill, Inderbir S

2015-03-01

Partial nephrectomy provides equivalent long-term oncologic and superior functional outcomes as radical nephrectomy for T1a renal masses. Herein, we review the various vascular clamping techniques employed during minimally invasive partial nephrectomy, describe the evolution of our partial nephrectomy technique and provide an update on contemporary thinking about the impact of ischemia on renal function. Recently, partial nephrectomy surgical technique has shifted away from main artery clamping and towards minimizing/eliminating global renal ischemia during partial nephrectomy. Supported by high-fidelity three-dimensional imaging, novel anatomic-based partial nephrectomy techniques have recently been developed, wherein partial nephrectomy can now be performed with segmental, minimal or zero global ischemia to the renal remnant. Sequential innovations have included early unclamping, segmental clamping, super-selective clamping and now culminating in anatomic zero-ischemia surgery. By eliminating 'under-the-gun' time pressure of ischemia for the surgeon, these techniques allow an unhurried, tightly contoured tumour excision with point-specific sutured haemostasis. Recent data indicate that zero-ischemia partial nephrectomy may provide better functional outcomes by minimizing/eliminating global ischemia and preserving greater vascularized kidney volume. Contemporary partial nephrectomy includes a spectrum of surgical techniques ranging from conventional-clamped to novel zero-ischemia approaches. Technique selection should be tailored to each individual case on the basis of tumour characteristics, surgical feasibility, surgeon experience, patient demographics and baseline renal function.

TECHNIQUES FOR EFFECTIVE TEACHING.

ERIC Educational Resources Information Center

HASTINGS, GERALDINE; AND OTHERS

A COMPENDIUM OF WORKABLE AND REASONABLE TECHNIQUES TO PROVIDE TEACHERS WITH ALTERNATIVES IN SELECTING LEARNING EXPERIENCES IS PRESENTED. MATERIALS ARE DESIGNED TO AID TEACHERS AND LEARNERS IN ALL SUBJECT MATTER AREAS. TEACHING TECHNIQUES DESCRIBED ARE (1) THE CASE STUDY, (2) DISCUSSIONS SUCH AS SYMPOSIUM, COLLOQUIUM, BUZZ SESSIONS, AND…

Techniques for Teachers Section

ERIC Educational Resources Information Center

Tait, A., Ed.

1973-01-01

Includes a simple technique to demonstrate Millikan's oil drop experiment, an environmental studies experiment to measure dissolved oxygen in water samples, and a technique to demonstrate action-reaction. Science materials described are the Pol-A-Star Tomiscope, Nuffield chemistry film loops, air pucks and pH meters. (JR)

Active cleaning technique device

NASA Technical Reports Server (NTRS)

Shannon, R. L.; Gillette, R. B.

1973-01-01

The objective of this program was to develop a laboratory demonstration model of an active cleaning technique (ACT) device. The principle of this device is based primarily on the technique for removing contaminants from optical surfaces. This active cleaning technique involves exposing contaminated surfaces to a plasma containing atomic oxygen or combinations of other reactive gases. The ACT device laboratory demonstration model incorporates, in addition to plasma cleaning, the means to operate the device as an ion source for sputtering experiments. The overall ACT device includes a plasma generation tube, an ion accelerator, a gas supply system, a RF power supply and a high voltage dc power supply.

The energy gap in a-Si 1 - xC g: H alloys

NASA Astrophysics Data System (ADS)

Valladares, Ariel A.; Valladares, Alexander; Enrique Sansores, L.; Nelis, Mary Ann Me

1997-02-01

The electronic structure of amorphous tetrahedral clusters of the type a-Si 1 - xC g: H are studied using the pseudopotential SCF Hartree-Fock approximation. The reduced energy gap isgiven by Egr( x) - 1 + 0.84 x for x ⩽ 0.5, whereas experimentally Egr( x) = 1 + 0.96 x. For x ⩾ 0.5 the dip in the gap value reported experimentally is verified.

Theoretical Studies of High Field, High Energy Transport in Gallium Arsenide, Silicon and Heterostructures,

DTIC Science & Technology

1983-01-01

Springfield Ave. Urbana. IL 61801 11. CONTROLLING OFFICE NAME AND ADDRESS 12. REPORT DATE January 1983 13. NUMBER OF PAGES 163 14. MONITORING AGENCY NAME...AOORESS(II different from Controlling Office) IS. SECURITY CLASS. (of this report) IUnclassified ISa. DECLASSIFICATION OOWNGRADING 16. OIST IUTIO...understood and quantitatively calculated by the same approach: A Monte Carlo simulation inclu g a pseudopotential band structure. The Monte Carlo simulation

Does technique matter; a pilot study exploring weighting techniques for a multi-criteria decision support framework.

PubMed

van Til, Janine; Groothuis-Oudshoorn, Catharina; Lieferink, Marijke; Dolan, James; Goetghebeur, Mireille

2014-01-01

There is an increased interest in the use of multi-criteria decision analysis (MCDA) to support regulatory and reimbursement decision making. The EVIDEM framework was developed to provide pragmatic multi-criteria decision support in health care, to estimate the value of healthcare interventions, and to aid in priority-setting. The objectives of this study were to test 1) the influence of different weighting techniques on the overall outcome of an MCDA exercise, 2) the discriminative power in weighting different criteria of such techniques, and 3) whether different techniques result in similar weights in weighting the criteria set proposed by the EVIDEM framework. A sample of 60 Dutch and Canadian students participated in the study. Each student used an online survey to provide weights for 14 criteria with two different techniques: a five-point rating scale and one of the following techniques selected randomly: ranking, point allocation, pairwise comparison and best worst scaling. The results of this study indicate that there is no effect of differences in weights on value estimates at the group level. On an individual level, considerable differences in criteria weights and rank order occur as a result of the weight elicitation method used, and the ability of different techniques to discriminate in criteria importance. Of the five techniques tested, the pair-wise comparison of criteria has the highest ability to discriminate in weights when fourteen criteria are compared. When weights are intended to support group decisions, the choice of elicitation technique has negligible impact on criteria weights and the overall value of an innovation. However, when weights are used to support individual decisions, the choice of elicitation technique influences outcome and studies that use dissimilar techniques cannot be easily compared. Weight elicitation through pairwise comparison of criteria is preferred when taking into account its superior ability to discriminate between

Remote Leak Detection: Indirect Thermal Technique

NASA Technical Reports Server (NTRS)

Clements, Sandra

2002-01-01

Remote sensing technologies are being considered for efficient, low cost gas leak detection. Eleven specific techniques have been identified for further study and evaluation of several of these is underway. The Indirect Thermal Technique is one of the techniques that is being explored. For this technique, an infrared camera is used to detect the temperature change of a pipe or fitting at the site of a gas leak. This temperature change is caused by the change in temperature of the gas expanding from the leak site. During the 10-week NFFP program, the theory behind the technique was further developed, experiments were performed to determine the conditions for which the technique might be viable, and a proof-of-concept system was developed and tested in the laboratory.

Two sampling techniques for game meat.

PubMed

van der Merwe, Maretha; Jooste, Piet J; Hoffman, Louw C; Calitz, Frikkie J

2013-03-20

A study was conducted to compare the excision sampling technique used by the export market and the sampling technique preferred by European countries, namely the biotrace cattle and swine test. The measuring unit for the excision sampling was grams (g) and square centimetres (cm2) for the swabbing technique. The two techniques were compared after a pilot test was conducted on spiked approved beef carcasses (n = 12) that statistically proved the two measuring units correlated. The two sampling techniques were conducted on the same game carcasses (n = 13) and analyses performed for aerobic plate count (APC), Escherichia coli and Staphylococcus aureus, for both techniques. A more representative result was obtained by swabbing and no damage was caused to the carcass. Conversely, the excision technique yielded fewer organisms and caused minor damage to the carcass. The recovery ratio from the sampling technique improved 5.4 times for APC, 108.0 times for E. coli and 3.4 times for S. aureus over the results obtained from the excision technique. It was concluded that the sampling methods of excision and swabbing can be used to obtain bacterial profiles from both export and local carcasses and could be used to indicate whether game carcasses intended for the local market are possibly on par with game carcasses intended for the export market and therefore safe for human consumption.

Vascular corrosion casting technique steps.

PubMed

Verli, Flaviana Dornela; Rossi-Schneider, Tissiana Raquel; Schneider, Felipe Luís; Yurgel, Liliane Soares; de Souza, Maria Antonieta Lopes

2007-01-01

The vascular corrosion casting technique produces a replica of vascular beds of normal or pathological tissues. Once associated with scanning electron microscopy (SEM), this technique provides details of the three-dimensional anatomic arrangement of the vascular replica, which is the main advantage of this method. The present study is intended to describe the steps of the vascular corrosion casting technique and the different ways to perform them. them.

Hyphenated analytical techniques for materials characterisation

NASA Astrophysics Data System (ADS)

Armstrong, Gordon; Kailas, Lekshmi

2017-09-01

This topical review will provide a survey of the current state of the art in ‘hyphenated’ techniques for characterisation of bulk materials, surface, and interfaces, whereby two or more analytical methods investigating different properties are applied simultaneously to the same sample to better characterise the sample than can be achieved by conducting separate analyses in series using different instruments. It is intended for final year undergraduates and recent graduates, who may have some background knowledge of standard analytical techniques, but are not familiar with ‘hyphenated’ techniques or hybrid instrumentation. The review will begin by defining ‘complementary’, ‘hybrid’ and ‘hyphenated’ techniques, as there is not a broad consensus among analytical scientists as to what each term means. The motivating factors driving increased development of hyphenated analytical methods will also be discussed. This introduction will conclude with a brief discussion of gas chromatography-mass spectroscopy and energy dispersive x-ray analysis in electron microscopy as two examples, in the context that combining complementary techniques for chemical analysis were among the earliest examples of hyphenated characterisation methods. The emphasis of the main review will be on techniques which are sufficiently well-established that the instrumentation is commercially available, to examine physical properties including physical, mechanical, electrical and thermal, in addition to variations in composition, rather than methods solely to identify and quantify chemical species. Therefore, the proposed topical review will address three broad categories of techniques that the reader may expect to encounter in a well-equipped materials characterisation laboratory: microscopy based techniques, scanning probe-based techniques, and thermal analysis based techniques. Examples drawn from recent literature, and a concluding case study, will be used to explain the

Programing techniques for CDC equipment

NASA Technical Reports Server (NTRS)

Newsom, J. R.; Tiffany, S. H.

1979-01-01

Five techniques reduce core requirements for fast batch turnaround time and interactive-terminal capability. Same techniques increase program versatility, decrease problem-configuration dependence, and facilitate interprogram communication.

The Use of Expressive Techniques in Counseling

ERIC Educational Resources Information Center

Bradley, Loretta J.; Whiting, Peggy; Hendricks, Bret; Parr, Gerald; Jones, Eugene Gordon, Jr.

2008-01-01

This manuscript explores and identifies the use of expressive techniques in counseling. Although verbal techniques are important, sometimes the best of verbal techniques are not sufficient. Creative, expressive techniques can add a new, important dimension to counseling. Such expressive techniques as cinema, art, and music are described to help…

Microscopy techniques in flavivirus research.

PubMed

Chong, Mun Keat; Chua, Anthony Jin Shun; Tan, Terence Tze Tong; Tan, Suat Hoon; Ng, Mah Lee

2014-04-01

The Flavivirus genus is composed of many medically important viruses that cause high morbidity and mortality, which include Dengue and West Nile viruses. Various molecular and biochemical techniques have been developed in the endeavour to study flaviviruses. However, microscopy techniques still have irreplaceable roles in the identification of novel virus pathogens and characterization of morphological changes in virus-infected cells. Fluorescence microscopy contributes greatly in understanding the fundamental viral protein localizations and virus-host protein interactions during infection. Electron microscopy remains the gold standard for visualizing ultra-structural features of virus particles and infected cells. New imaging techniques and combinatory applications are continuously being developed to push the limit of resolution and extract more quantitative data. Currently, correlative live cell imaging and high resolution three-dimensional imaging have already been achieved through the tandem use of optical and electron microscopy in analyzing biological specimens. Microscopy techniques are also used to measure protein binding affinities and determine the mobility pattern of proteins in cells. This chapter will consolidate on the applications of various well-established microscopy techniques in flavivirus research, and discuss how recently developed microscopy techniques can potentially help advance our understanding in these membrane viruses. Copyright © 2013 Elsevier Ltd. All rights reserved.

Why do ultrasoft repulsive particles cluster and crystallize? Analytical results from density-functional theory.

PubMed

Likos, Christos N; Mladek, Bianca M; Gottwald, Dieter; Kahl, Gerhard

2007-06-14

We demonstrate the accuracy of the hypernetted chain closure and of the mean-field approximation for the calculation of the fluid-state properties of systems interacting by means of bounded and positive pair potentials with oscillating Fourier transforms. Subsequently, we prove the validity of a bilinear, random-phase density functional for arbitrary inhomogeneous phases of the same systems. On the basis of this functional, we calculate analytically the freezing parameters of the latter. We demonstrate explicitly that the stable crystals feature a lattice constant that is independent of density and whose value is dictated by the position of the negative minimum of the Fourier transform of the pair potential. This property is equivalent with the existence of clusters, whose population scales proportionally to the density. We establish that regardless of the form of the interaction potential and of the location on the freezing line, all cluster crystals have a universal Lindemann ratio Lf=0.189 at freezing. We further make an explicit link between the aforementioned density functional and the harmonic theory of crystals. This allows us to establish an equivalence between the emergence of clusters and the existence of negative Fourier components of the interaction potential. Finally, we make a connection between the class of models at hand and the system of infinite-dimensional hard spheres, when the limits of interaction steepness and space dimension are both taken to infinity in a particularly described fashion.

An XMM-Newton Study of the Bright Ultrasoft Narrow-Line Quasar NAB 0205+024

NASA Technical Reports Server (NTRS)

Brandt, Niel

2004-01-01

The broad-band X-ray continuum of NAB 0205424 is well constrained due to the excellent photon statistics obtained (about 97,700 counts), and its impressive soft X-ray excess is clearly apparent. The hard X-ray power law has become notably steeper than when NAB 0205424 was observed with ASCA, attesting to the presence of significant X-ray spectral variability. A strong and broad emission feature is detected from about 5 to 6.4 keV, and we have modeled this as a relativistic line emitted close to the black hole from a narrow annulus of the accretion disk. Furthermore, a strong X-ray flare is detected with a hard X-ray spectrum; this flare may be responsible for illuminating the inner line-emitting part of the accretion disk. The combined observational results can be broadly interpreted in terms of the "thundercloud model proposed by Merloni & Fabian (2001).

Fabrication and evaluation of large-area ultrasoft X-ray detectors suitable for spacecraft application

NASA Technical Reports Server (NTRS)

Bowyer, S.

1971-01-01

The modifications to the Houston/MSC design of the gas proportional counter flight electronics system are discussed. The following modifications are described: charge amplifier bandwidth improvements, power converter redesign, serial data output buffer, second differentiator, and risetime discriminator. In addition, the redesign of the stellar aspect camera is discussed along with developments in thin film fabrication.

A Comparative of business process modelling techniques

NASA Astrophysics Data System (ADS)

Tangkawarow, I. R. H. T.; Waworuntu, J.

2016-04-01

In this era, there is a lot of business process modeling techniques. This article is the research about differences of business process modeling techniques. For each technique will explain about the definition and the structure. This paper presents a comparative analysis of some popular business process modelling techniques. The comparative framework is based on 2 criteria: notation and how it works when implemented in Somerleyton Animal Park. Each technique will end with the advantages and disadvantages. The final conclusion will give recommend of business process modeling techniques that easy to use and serve the basis for evaluating further modelling techniques.

The association between students taking elective courses in chiropractic technique and their anticipated chiropractic technique choices in future practice.

PubMed

Wanlass, Paul W; Sikorski, David M; Kizhakkeveettil, Anupama; Tobias, Gene S

2018-03-12

To assess students' opinions of the potential influence of taking elective courses in chiropractic techniques and their future practice preferences. An anonymous, voluntary survey was conducted among graduating students from a doctor of chiropractic program. The survey included questions regarding the chiropractic technique elective courses they had completed and the potential influence of these courses on their chiropractic technique choices in future practice. Surveys were pretested for face validity, and data were analyzed using descriptive and inferential statistics. Of the 56 surveys distributed, 46 were completed, for a response rate of 82%. More than half of the students reported having taken at least 1 elective course in diversified technique (80%), Cox technique (76%), Activator Methods (70%), or sacro-occipital technique (63%). Less than half of the respondents reported taking technique elective courses in Gonstead or Thompson techniques. More than half of the students stated they were more likely to use Activator (72%), Thompson (68%), diversified (57%), or Cox (54%) techniques in their future practice after taking an elective course in that technique. Females stated that they were more likely to use Activator Methods ( p = .006) in future practice. Chiropractic technique elective courses in the doctor of chiropractic curriculum may influence students' choices of future practice chiropractic technique.

High field (33)S solid state NMR and first-principles calculations in potassium sulfates.

PubMed

Moudrakovski, Igor; Lang, Stephen; Patchkovskii, Serguei; Ripmeester, John

2010-01-14

A set of potassium sulfates presenting a variety of sulfur environments (K(2)SO(4), KHSO(4), K(2)S(2)O(7), and K(2)S(2)O(8)) has been studied by (33)S solid state NMR at 21 T. Low natural abundance (0.75%) and small gyromagnetic ratio of (33)S presented a serious challenge even at such a high magnetic field. Nevertheless, using the QCPMG technique we were able to obtain good signals from the sites with C(Q) values approaching 16 MHz. Assignment of the sites and the relative orientations of the EFG tensors were assisted by quantum mechanical calculations using the Gaussian 98 and CASTEP packages. The Gaussian 98 calculations were performed using the density functional method and gauge independent atomic orbitals on molecular clusters of about 100-120 atoms. The CASTEP calculations utilized periodic boundary conditions and a gauge-including projector augmented-wave pseudopotential approach. Although only semiquantitative agreement is observed between the experimental and calculated parameters, the calculations are a very useful aid in the interpretation of experimental data.

Experimental evidence and structural modeling of nonstoichiometric (010) surfaces coexisting in hydroxyapatite nano-crystals.

PubMed

Ospina, C A; Terra, J; Ramirez, A J; Farina, M; Ellis, D E; Rossi, A M

2012-01-01

High-resolution transmission electron microscopy (HRTEM) and ab initio quantum-mechanical calculations of electronic structure were combined to investigate the structure of the hydroxyapatite (HA) (010) surface, which plays an important role in HA interactions with biological media. HA was synthesized by in vitro precipitation at 37°C. HRTEM images revealed thin elongated rod nanoparticles with preferential growth along the [001] direction and terminations parallel to the (010) plane. The focal series reconstruction (FSR) technique was applied to develop an atomic-scale structural model of the high-resolution images. The HRTEM simulations identified the coexistence of two structurally distinct terminations for (010) surfaces: a rather flat Ca(II)-terminated surface and a zig-zag structure with open OH channels. Density functional theory (DFT) was applied in a periodic slab plane-wave pseudopotential approach to refine details of atomic coordination and bond lengths of Ca(I) and Ca(II) sites in hydrated HA (010) surfaces, starting from the HRTEM model. Copyright © 2011 Elsevier B.V. All rights reserved.

Orthogonal polynomial projectors for the Projector Augmented Wave (PAW) formalism.

NASA Astrophysics Data System (ADS)

Holzwarth, N. A. W.; Matthews, G. E.; Tackett, A. R.; Dunning, R. B.

1998-03-01

The PAW method for density functional electronic structure calculations developed by Blöchl(Phys. Rev. B 50), 17953 (1994) and also used by our group(Phys. Rev. B 55), 2005 (1997) has numerical advantages of a pseudopotential technique while retaining the physics of an all-electron formalism. We describe a new method for generating the necessary set of atom-centered projector and basis functions, based on choosing the projector functions from a set of orthogonal polynomials multiplied by a localizing weight factor. Numerical benefits of the new scheme result from having direct control of the shape of the projector functions and from the use of a simple repulsive local potential term to eliminate ``ghost state" problems, which can haunt calculations of this kind. We demonstrate the method by calculating the cohesive energies of CaF2 and Mo and the density of states of CaMoO4 which shows detailed agreement with LAPW results over a 66 eV range of energy including upper core, valence, and conduction band states.

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

DOE PAGES

Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; ...

2016-04-20

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree withmore » those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. As a result, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.« less

Arbitrary amplitude fast electron-acoustic solitons in three-electron component space plasmas

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

Mbuli, L. N.; Maharaj, S. K.; Department of Physics, University of the Western Cape

We examine the characteristics of fast electron-acoustic solitons in a four-component unmagnetised plasma model consisting of cool, warm, and hot electrons, and cool ions. We retain the inertia and pressure for all the plasma species by assuming adiabatic fluid behaviour for all the species. By using the Sagdeev pseudo-potential technique, the allowable Mach number ranges for fast electron-acoustic solitary waves are explored and discussed. It is found that the cool and warm electron number densities determine the polarity switch of the fast electron-acoustic solitons which are limited by either the occurrence of fast electron-acoustic double layers or warm and hotmore » electron number density becoming unreal. For the first time in the study of solitons, we report on the coexistence of fast electron-acoustic solitons, in addition to the regular fast electron-acoustic solitons and double layers in our multi-species plasma model. Our results are applied to the generation of broadband electrostatic noise in the dayside auroral region.« less

Radio techniques for probing the terrestrial ionosphere.

NASA Astrophysics Data System (ADS)

Hunsucker, R. D.

The subject of the book is a description of the basic principles of operation, plus the capabilities and limitations of all generic radio techniques employed to investigate the terrestrial ionosphere. The purpose of this book is to present to the reader a balanced treatment of each technique so they can understand how to interpret ionospheric data and decide which techniques are most effective for studying specific phenomena. The first two chapters outline the basic theory underlying the techniques, and each following chapter discusses a separate technique. This monograph is entirely devoted to techniques in aeronomy and space physics. The approach is unique in its presentation of the principles, capabilities and limitations of the most important presently used radio techniques. Typical examples of data are shown for the various techniques, and a brief historical account of the technique development is presented. An extended annotated bibliography of the salient papers in the field is included.

Landing Techniques in Beach Volleyball

PubMed Central

Tilp, Markus; Rindler, Michael

2013-01-01

The aims of the present study were to establish a detailed and representative record of landing techniques (two-, left-, and right-footed landings) in professional beach volleyball and compare the data with those of indoor volleyball. Beach volleyball data was retrieved from videos taken at FIVB World Tour tournaments. Landing techniques were compared in the different beach and indoor volleyball skills serve, set, attack, and block with regard to sex, playing technique, and court position. Significant differences were observed between men and women in landings following block actions (χ2(2) = 18.19, p < 0.01) but not following serve, set, and attack actions. Following blocking, men landed more often on one foot than women. Further differences in landings following serve and attack with regard to playing technique and position were mainly observed in men. The comparison with landing techniques in indoor volleyball revealed overall differences both in men (χ2(2) = 161.4, p < 0.01) and women (χ2(2) = 84.91, p < 0.01). Beach volleyball players land more often on both feet than indoor volleyball players. Besides the softer surface in beach volleyball, and therefore resulting lower loads, these results might be another reason for fewer injuries and overuse conditions compared to indoor volleyball. Key Points About 1/3 of all jumping actions in beach volleyball result in a landing on one foot. Especially following block situations men land on one foot more often than women. Landing techniques are related to different techniques and positions. Landings on one foot are less common in beach volleyball than indoor volleyball. This could be a reason for fewer injuries and overuse conditions. PMID:24149150

Three dimensional scattering center imaging techniques

NASA Technical Reports Server (NTRS)

Younger, P. R.; Burnside, W. D.

1991-01-01

Two methods to image scattering centers in 3-D are presented. The first method uses 2-D images generated from Inverse Synthetic Aperture Radar (ISAR) measurements taken by two vertically offset antennas. This technique is shown to provide accurate 3-D imaging capability which can be added to an existing ISAR measurement system, requiring only the addition of a second antenna. The second technique uses target impulse responses generated from wideband radar measurements from three slightly different offset antennas. This technique is shown to identify the dominant scattering centers on a target in nearly real time. The number of measurements required to image a target using this technique is very small relative to traditional imaging techniques.

Leveraging Experiential Learning Techniques for Transfer

ERIC Educational Resources Information Center

Furman, Nate; Sibthorp, Jim

2013-01-01

Experiential learning techniques can be helpful in fostering learning transfer. Techniques such as project-based learning, reflective learning, and cooperative learning provide authentic platforms for developing rich learning experiences. In contrast to more didactic forms of instruction, experiential learning techniques foster a depth of learning…

Use of communication techniques by Maryland dentists.

PubMed

Maybury, Catherine; Horowitz, Alice M; Wang, Min Qi; Kleinman, Dushanka V

2013-12-01

Health care providers' use of recommended communication techniques can increase patients' adherence to prevention and treatment regimens and improve patient health outcomes. The authors conducted a survey of Maryland dentists to determine the number and type of communication techniques they use on a routine basis. The authors mailed a 30-item questionnaire to a random sample of 1,393 general practice dentists and all 169 members of the Maryland chapter of the American Academy of Pediatric Dentistry. The overall response rate was 38.4 percent. Analysis included descriptive statistics, analysis of variance and ordinary least squares regression analysis to examine the association of dentists' characteristics with the number of communication techniques used. They set the significance level at P < .05. General dentists reported routinely using a mean of 7.9 of the 18 communication techniques and 3.6 of the seven basic techniques, whereas pediatric dentists reported using a mean of 8.4 and 3.8 of those techniques, respectively. General dentists who had taken a communication course outside of dental school were more likely than those who had not to use the 18 techniques (P < .01) but not the seven basic techniques (P < .05). Pediatric dentists who had taken a communication course outside of dental school were more likely than those who had not to use the 18 techniques (P < .05) and the seven basic techniques (P < .01). The number of communication techniques that dentists used routinely varied across the 18 techniques and was low for most techniques. Practical Implications. Professional education is needed both in dental school curricula and continuing education courses to increase use of recommended communication techniques. Specifically, dentists and their team members should consider taking communication skills courses and conducting an overall evaluation of their practices for user friendliness.

Point-source inversion techniques

NASA Astrophysics Data System (ADS)

Langston, Charles A.; Barker, Jeffrey S.; Pavlin, Gregory B.

1982-11-01

A variety of approaches for obtaining source parameters from waveform data using moment-tensor or dislocation point source models have been investigated and applied to long-period body and surface waves from several earthquakes. Generalized inversion techniques have been applied to data for long-period teleseismic body waves to obtain the orientation, time function and depth of the 1978 Thessaloniki, Greece, event, of the 1971 San Fernando event, and of several events associated with the 1963 induced seismicity sequence at Kariba, Africa. The generalized inversion technique and a systematic grid testing technique have also been used to place meaningful constraints on mechanisms determined from very sparse data sets; a single station with high-quality three-component waveform data is often sufficient to discriminate faulting type (e.g., strike-slip, etc.). Sparse data sets for several recent California earthquakes, for a small regional event associated with the Koyna, India, reservoir, and for several events at the Kariba reservoir have been investigated in this way. Although linearized inversion techniques using the moment-tensor model are often robust, even for sparse data sets, there are instances where the simplifying assumption of a single point source is inadequate to model the data successfully. Numerical experiments utilizing synthetic data and actual data for the 1971 San Fernando earthquake graphically demonstrate that severe problems may be encountered if source finiteness effects are ignored. These techniques are generally applicable to on-line processing of high-quality digital data, but source complexity and inadequacy of the assumed Green's functions are major problems which are yet to be fully addressed.

Evaluation of Mesoscale Model Phenomenological Verification Techniques

NASA Technical Reports Server (NTRS)

Lambert, Winifred

2006-01-01

Forecasters at the Spaceflight Meteorology Group, 45th Weather Squadron, and National Weather Service in Melbourne, FL use mesoscale numerical weather prediction model output in creating their operational forecasts. These models aid in forecasting weather phenomena that could compromise the safety of launch, landing, and daily ground operations and must produce reasonable weather forecasts in order for their output to be useful in operations. Considering the importance of model forecasts to operations, their accuracy in forecasting critical weather phenomena must be verified to determine their usefulness. The currently-used traditional verification techniques involve an objective point-by-point comparison of model output and observations valid at the same time and location. The resulting statistics can unfairly penalize high-resolution models that make realistic forecasts of a certain phenomena, but are offset from the observations in small time and/or space increments. Manual subjective verification can provide a more valid representation of model performance, but is time-consuming and prone to personal biases. An objective technique that verifies specific meteorological phenomena, much in the way a human would in a subjective evaluation, would likely produce a more realistic assessment of model performance. Such techniques are being developed in the research community. The Applied Meteorology Unit (AMU) was tasked to conduct a literature search to identify phenomenological verification techniques being developed, determine if any are ready to use operationally, and outline the steps needed to implement any operationally-ready techniques into the Advanced Weather Information Processing System (AWIPS). The AMU conducted a search of all literature on the topic of phenomenological-based mesoscale model verification techniques and found 10 different techniques in various stages of development. Six of the techniques were developed to verify precipitation forecasts, one

Apollo Onboard Navigation Techniques

NASA Technical Reports Server (NTRS)

Interbartolo, Michael

2009-01-01

This viewgraph presentation reviews basic navigation concepts, describes coordinate systems and identifies attitude determination techniques including Primary Guidance, Navigation and Control System (PGNCS) IMU management and Command and Service Module Stabilization and Control System/Lunar Module (LM) Abort Guidance System (AGS) attitude management. The presentation also identifies state vector determination techniques, including PGNCS coasting flight navigation, PGNCS powered flight navigation and LM AGS navigation.

Efficacy of the World Health Organization-recommended handwashing technique and a modified washing technique to remove Clostridium difficile from hands.

PubMed

Deschênes, Philippe; Chano, Frédéric; Dionne, Léa-Laurence; Pittet, Didier; Longtin, Yves

2017-08-01

The efficacy of the World Health Organization (WHO)-recommended handwashing technique against Clostridium difficile is uncertain, and whether it could be improved remains unknown. Also, the benefit of using a structured technique instead of an unstructured technique remains unclear. This study was a prospective comparison of 3 techniques (unstructured, WHO, and a novel technique dubbed WHO shortened repeated [WHO-SR] technique) to remove C difficile. Ten participants were enrolled and performed each technique. Hands were contaminated with 3 × 10 6 colony forming units (CFU) of a nontoxigenic strain containing 90% spores. Efficacy was assessed using the whole-hand method. The relative efficacy of each technique and of a structured (either WHO or WHO-SR) vs an unstructured technique were assessed by Mann-Whitney U test and Wilcoxon signed-rank test. The median effectiveness of the unstructured, WHO, and WHO-SR techniques in log 10 CFU reduction was 1.30 (interquartile range [IQR], 1.27-1.43), 1.71 (IQR, 1.34-1.91), and 1.70 (IQR, 1.54-2.42), respectively. The WHO-SR technique was significantly more efficacious than the unstructured technique (P = .01). Washing hands with a structured technique was more effective than washing with an unstructured technique (median, 1.70 vs 1.30 log 10 CFU reduction, respectively; P = .007). A structured washing technique is more effective than an unstructured technique against C difficile. Copyright © 2017 Association for Professionals in Infection Control and Epidemiology, Inc. Published by Elsevier Inc. All rights reserved.

A review on creatinine measurement techniques.

PubMed

Mohabbati-Kalejahi, Elham; Azimirad, Vahid; Bahrami, Manouchehr; Ganbari, Ahmad

2012-08-15

This paper reviews the entire recent global tendency for creatinine measurement. Creatinine biosensors involve complex relationships between biology and micro-mechatronics to which the blood is subjected. Comparison between new and old methods shows that new techniques (e.g. Molecular Imprinted Polymers based algorithms) are better than old methods (e.g. Elisa) in terms of stability and linear range. All methods and their details for serum, plasma, urine and blood samples are surveyed. They are categorized into five main algorithms: optical, electrochemical, impedometrical, Ion Selective Field-Effect Transistor (ISFET) based technique and chromatography. Response time, detection limit, linear range and selectivity of reported sensors are discussed. Potentiometric measurement technique has the lowest response time of 4-10 s and the lowest detection limit of 0.28 nmol L(-1) belongs to chromatographic technique. Comparison between various techniques of measurements indicates that the best selectivity belongs to MIP based and chromatographic techniques. Copyright © 2012 Elsevier B.V. All rights reserved.

Techniques for debris control

NASA Technical Reports Server (NTRS)

Petro, Andrew J.

1990-01-01

This paper will summarize a range of techniques which have been proposed for controlling the growth of man-made debris in earth orbit. Several techniques developed in studies at the Johnson Space Center will be described in detail. These techniques include the retrieval of inoperative satellites with an orbital maneuvering vehicle and self-disposal devices for satellites and upper stages. Self-disposal devices include propulsive deorbit motors and passive drag-augmentation devices. Concepts for sweeping small debris from the orbital environment will also be described. An evaluation of the technical feasibility and economic practicality of the various control methods will be summarized. In general, methods which prevent the accumulation of large debris objects were found to provide greater promise for control of the debris problem than methods of removing small debris particles.

CCD correlation techniques

NASA Technical Reports Server (NTRS)

Hewes, C. R.; Bosshart, P. W.; Eversole, W. L.; Dewit, M.; Buss, D. D.

1976-01-01

Two CCD techniques were discussed for performing an N-point sampled data correlation between an input signal and an electronically programmable reference function. The design and experimental performance of an implementation of the direct time correlator utilizing two analog CCDs and MOS multipliers on a single IC were evaluated. The performance of a CCD implementation of the chirp z transform was described, and the design of a new CCD integrated circuit for performing correlation by multiplication in the frequency domain was presented. This chip provides a discrete Fourier transform (DFT) or inverse DFT, multipliers, and complete support circuitry for the CCD CZT. The two correlation techniques are compared.

Authentication techniques for smart cards

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

Nelson, R.A.

1994-02-01

Smart card systems are most cost efficient when implemented as a distributed system, which is a system without central host interaction or a local database of card numbers for verifying transaction approval. A distributed system, as such, presents special card and user authentication problems. Fortunately, smart cards offer processing capabilities that provide solutions to authentication problems, provided the system is designed with proper data integrity measures. Smart card systems maintain data integrity through a security design that controls data sources and limits data changes. A good security design is usually a result of a system analysis that provides a thoroughmore » understanding of the application needs. Once designers understand the application, they may specify authentication techniques that mitigate the risk of system compromise or failure. Current authentication techniques include cryptography, passwords, challenge/response protocols, and biometrics. The security design includes these techniques to help prevent counterfeit cards, unauthorized use, or information compromise. This paper discusses card authentication and user identity techniques that enhance security for microprocessor card systems. It also describes the analysis process used for determining proper authentication techniques for a system.« less

A novel technique for performing a tongue-lip adhesion-the tongue suspension technique.

PubMed

Mann, Robert J; Neaman, Keith C; Hill, Brian; Bajnrauh, Robert; Martin, Matthew D

2012-01-01

The tongue-lip adhesion has undergone several modifications in an attempt to reduce surgical complications and failure rates. Current techniques rely on the use of a button at the tongue base for suspension, which raises concerns about possible aspiration and interference with oral motor function and bottle-feeding. A new technique for tongue-lip adhesion is proposed that adds a tongue suspension to the standard surgical adhesion. A total of 22 patients with Pierre Robin sequence who received a tongue-lip adhesion via a tongue suspension technique were reviewed. The surgical technique differs from the standard surgical approach by the use of a suture weave across the base of the tongue instead of a standard button to suspend the tongue anteriorly. Average age at the time of tongue-lip adhesion was 13.9 days, with a mean operative time of 88.8 minutes. A marked improvement in postoperative oxygenation was seen in the majority of patients. One dehiscence occurred secondary to a traumatic postoperative extubation, eventually requiring a tracheostomy for subglottic stenosis. A technical innovation for performing a tongue-lip adhesion using a tongue suspension in conjunction with a standard transverse adhesion of the lip is described. The advantage of the tongue-lip adhesion with suspension includes immediate postoperative extubation, as well as removal of concerns regarding button aspiration and possible interference in early developmental oral motor function and bottle-feeding. This technique is reproducible, expanding the craniofacial surgeon's armamentarium for the management of difficult airways in Pierre Robin sequence.

Background and survey of bioreplication techniques.

PubMed

Pulsifer, Drew Patrick; Lakhtakia, Akhlesh

2011-09-01

Bioreplication is the direct reproduction of a biological structure in order to realize at least one specific functionality. Current bioreplication techniques include the sol-gel technique, atomic layer deposition, physical vapor deposition, and imprint lithography and casting. The combined use of a focused ion beam and a scanning electron microscope could develop into a bioreplication technique as well. Some of these techniques are more suitable for reproducing surface features, others for bulk three-dimensional structures. Industrial upscaling appears possible only for imprint lithography and casting (which can be replaced by stamping).

Imaging Techniques in Endodontics: An Overview

PubMed Central

Deepak, B. S.; Subash, T. S.; Narmatha, V. J.; Anamika, T.; Snehil, T. K.; Nandini, D. B.

2012-01-01

This review provides an overview of the relevance of imaging techniques such as, computed tomography, cone beam computed tomography, and ultrasound, to endodontic practice. Many limitations of the conventional radiographic techniques have been overcome by the newer methods. Advantages and disadvantages of various imaging techniques in endodontic practice are also discussed. PMID:22530184

Tendon 'turnover lengthening' technique.

PubMed

Cerovac, S; Miranda, B H

2013-11-01

Tendon defect reconstruction is amongst the most technically challenging areas in hand surgery. Tendon substance deficiency reconstruction techniques include lengthening, grafting, two-stage reconstruction and tendon transfers, however each is associated with unique challenges over and above direct repair. We describe a novel 'turnover lengthening' technique for hand tendons that has successfully been applied to the repair of several cases, including a case of attritional flexor and traumatic extensor tendon rupture in two presented patients where primary tenorrhaphy was not possible. In both cases a good post-operative outcome was achieved, as the patients were happy having returned back to normal activities of daily living such that they were discharged 12 weeks post-operatively. Our technique avoids the additional morbidity and complications associated with grafting, transfers and two stage reconstructions. It is quick, simple and reproducible for defects not exceeding 3-4 cm, provides a means of immediate one stage reconstruction, no secondary donor site morbidity and does not compromise salvage by tendon transfer and/or two-stage reconstruction in cases of failure. To our knowledge no such technique has been previously been described to reconstruct such hand tendon defects. Crown Copyright © 2013. Published by Elsevier Ltd. All rights reserved.

Neuronavigation. Principles. Surgical technique.

PubMed Central

Ivanov, Marcel; Vlad Ciurea, Alexandru

2009-01-01

Neuronavigation and stereotaxy are techniques designed to help neurosurgeons precisely localize different intracerebral pathological processes by using a set of preoperative images (CT, MRI, fMRI, PET, SPECT etc.). The development of computer assisted surgery was possible only after a significant technological progress, especially in the area of informatics and imagistics. The main indications of neuronavigation are represented by the targeting of small and deep intracerebral lesions and choosing the best way to treat them, in order to preserve the neurological function. Stereotaxis also allows lesioning or stimulation of basal ganglia for the treatment of movement disorders. These techniques can bring an important amount of confort both to the patient and to the neurosurgeon. Neuronavigation was introduced in Romania around 2003, in four neurosurgical centers. We present our five-years experience in neuronavigation and describe the main principles and surgical techniques. PMID:20108488

The Technique of Special-Effects Cinematography.

ERIC Educational Resources Information Center

Fielding, Raymond

The author describes the many techniques used to produce cinematic effects that would be too costly, too difficult, too time-consuming, too dangerous, or simply impossible to achieve with conventional photographic techniques. He points out that these techniques are available not only for 35 millimeter work but also to the 16 mm. photographer who…

Comparison of marginal accuracy of castings fabricated by conventional casting technique and accelerated casting technique: an in vitro study.

PubMed

Reddy, S Srikanth; Revathi, Kakkirala; Reddy, S Kranthikumar

2013-01-01

Conventional casting technique is time consuming when compared to accelerated casting technique. In this study, marginal accuracy of castings fabricated using accelerated and conventional casting technique was compared. 20 wax patterns were fabricated and the marginal discrepancy between the die and patterns were measured using Optical stereomicroscope. Ten wax patterns were used for Conventional casting and the rest for Accelerated casting. A Nickel-Chromium alloy was used for the casting. The castings were measured for marginal discrepancies and compared. Castings fabricated using Conventional casting technique showed less vertical marginal discrepancy than the castings fabricated by Accelerated casting technique. The values were statistically highly significant. Conventional casting technique produced better marginal accuracy when compared to Accelerated casting. The vertical marginal discrepancy produced by the Accelerated casting technique was well within the maximum clinical tolerance limits. Accelerated casting technique can be used to save lab time to fabricate clinical crowns with acceptable vertical marginal discrepancy.

Computerized technique for recording board defect data

Treesearch

R. Bruce Anderson; R. Edward Thomas; Charles J. Gatchell; Neal D. Bennett; Neal D. Bennett

1993-01-01

A computerized technique for recording board defect data has been developed that is faster and more accurate than manual techniques. The lumber database generated by this technique is a necessary input to computer simulation models that estimate potential cutting yields from various lumber breakdown sequences. The technique allows collection of detailed information...

Weighted hybrid technique for recommender system

NASA Astrophysics Data System (ADS)

Suriati, S.; Dwiastuti, Meisyarah; Tulus, T.

2017-12-01

Recommender system becomes very popular and has important role in an information system or webpages nowadays. A recommender system tries to make a prediction of which item a user may like based on his activity on the system. There are some familiar techniques to build a recommender system, such as content-based filtering and collaborative filtering. Content-based filtering does not involve opinions from human to make the prediction, while collaborative filtering does, so collaborative filtering can predict more accurately. However, collaborative filtering cannot give prediction to items which have never been rated by any user. In order to cover the drawbacks of each approach with the advantages of other approach, both approaches can be combined with an approach known as hybrid technique. Hybrid technique used in this work is weighted technique in which the prediction score is combination linear of scores gained by techniques that are combined.The purpose of this work is to show how an approach of weighted hybrid technique combining content-based filtering and item-based collaborative filtering can work in a movie recommender system and to show the performance comparison when both approachare combined and when each approach works alone. There are three experiments done in this work, combining both techniques with different parameters. The result shows that the weighted hybrid technique that is done in this work does not really boost the performance up, but it helps to give prediction score for unrated movies that are impossible to be recommended by only using collaborative filtering.

Overview of hybridization and detection techniques.

PubMed

Hilario, Elena

2007-01-01

A misconception regarding the sensitivity of nonradioactive methods for screening genomic DNA libraries often hinders the establishment of these environmentally friendly techniques in molecular biology laboratories. Nonradioactive probes, properly prepared and quantified, can detect DNA target molecules to the femtomole range. However, appropriate hybridization techniques and detection methods should also be adopted for an efficient use of nonradioactive techniques. Detailed descriptions of genomic library handling before and during the nonradioactive hybridization and detection are often omitted from publications. This chapter aims to fill this void by providing a collection of technical tips on hybridization and detection techniques.

Invasive and noninvasive dental analgesia techniques.

PubMed

Estafan, D J

1998-01-01

Although needle-administered local anesthesia has been an essential tool of modern dentistry, it has also been responsible for many patients' fears of dental visits. Several new techniques have recently evolved that may offer viable alternatives. Two of these operate via electronic mechanisms that interfere with pain signals, two others involve transmucosal modes of administration, and a fifth technique involves an intraosseous pathway for anesthesia administration. Each of these techniques has different indications for dental procedures, but none is intended to replace needle administration in dentistry. This overview highlights the salient features of these alternative dental anesthesia techniques.

A comparative In vivo efficacy of three spiral techniques versus incremental technique in obturating primary teeth.

PubMed

Chandrasekhar, Shalini; Prasad, Madu Ghanashyam; Radhakrishna, Ambati Naga; Saujanya, Kaniti; Raviteja, N V K; Deepthi, B; Ramakrishna, J

2018-01-01

The aim of this study was to evaluate the efficiency of four different obturating techniques in filling the radicular space in primary teeth. This clinical trial was carried out on 34 healthy, cooperative children (5-9 years) who had 63 carious primary teeth indicated for pulpectomy. They were divided into four groups, such that in each group, a total of 40 canals were allotted for obturation with respective technique. The root canals of selected primary teeth were filled with Endoflas obturating material using either bi-directional spiral (Group 1); incremental technique (Group 2), past inject (Group 3) or lentulo spiral (Group 4) according to the groups assigned. The effectiveness of the obturation techniques was assessed using postoperative radiographs. The assessment was made for a depth of fill in the canal, the presence of any voids using Modified Coll and Sadrian criteria. The obtained data were analyzed by using ANOVA test and unpaired t-test. Bi-directional spiral and lentulo spiral were superior to other techniques in providing optimally filled canals (P< 0.05). The bi-directional spiral was superior to lentulo spiral in preventing overfill (P< 0.05). Based on the present study results, bi-directional spiral can be recommended as an alternate obturating technique in primary teeth.

Advanced Tools and Techniques for Formal Techniques in Aerospace Systems

NASA Technical Reports Server (NTRS)

Knight, John C.

2005-01-01

This is the final technical report for grant number NAG-1-02101. The title of this grant was "Advanced Tools and Techniques for Formal Techniques In Aerospace Systems". The principal investigator on this grant was Dr. John C. Knight of the Computer Science Department, University of Virginia, Charlottesville, Virginia 22904-4740. This report summarizes activities under the grant during the period 7/01/2002 to 9/30/2004. This report is organized as follows. In section 2, the technical background of the grant is summarized. Section 3 lists accomplishments and section 4 lists students funded under the grant. In section 5, we present a list of presentations given at various academic and research institutions about the research conducted. Finally, a list of publications generated under this grant is included in section 6.

Techniques for Connecting Superconducting Thin Films

NASA Technical Reports Server (NTRS)

Mester, John; Gwo, Dz-Hung

2006-01-01

Several improved techniques for connecting superconducting thin films on substrates have been developed. The techniques afford some versatility for tailoring the electronic and mechanical characteristics of junctions between superconductors in experimental electronic devices. The techniques are particularly useful for making superconducting or alternatively normally conductive junctions (e.g., Josephson junctions) between patterned superconducting thin films in order to exploit electron quantum-tunneling effects. The techniques are applicable to both low-Tc and high-Tc superconductors (where Tc represents the superconducting- transition temperature of a given material), offering different advantages for each. Most low-Tc superconductors are metallic, and heretofore, connections among them have been made by spot welding. Most high-Tc superconductors are nonmetallic and cannot be spot welded. These techniques offer alternatives to spot welding of most low-Tc superconductors and additional solutions to problems of connecting most high-Tc superconductors.

Techniques of laparoscopic cholecystectomy: Nomenclature and selection

PubMed Central

Haribhakti, Sanjiv P.; Mistry, Jitendra H.

2015-01-01

There are more than 50 different techniques of laparoscopic cholecystectomy (LC) available in literature mainly due to modifications by surgeons in aim to improve postoperative outcome and cosmesis. These modifications include reduction in port size and/or number than what is used in standard LC. There is no uniform nomenclature to describe these different techniques so that it is not possible to compare the outcomes of different techniques. We brief the advantages and disadvantages of each of these techniques and suggest the situation where particular technique would be useful. We also propose a nomenclature which is easy to remember and apply, so that any future comparison will be possible between the techniques. PMID:25883450

Techniques of laparoscopic cholecystectomy: Nomenclature and selection.

PubMed

Haribhakti, Sanjiv P; Mistry, Jitendra H

2015-01-01

There are more than 50 different techniques of laparoscopic cholecystectomy (LC) available in literature mainly due to modifications by surgeons in aim to improve postoperative outcome and cosmesis. These modifications include reduction in port size and/or number than what is used in standard LC. There is no uniform nomenclature to describe these different techniques so that it is not possible to compare the outcomes of different techniques. We brief the advantages and disadvantages of each of these techniques and suggest the situation where particular technique would be useful. We also propose a nomenclature which is easy to remember and apply, so that any future comparison will be possible between the techniques.

Study of thermodynamic properties of liquid binary alloys by a pseudopotential method

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2010-11-01

On the basis of the Percus-Yevick hard-sphere model as a reference system and the Gibbs-Bogoliubov inequality, a thermodynamic perturbation method is applied with the use of the well-known model potential. By applying a variational method, the hard-core diameters are found which correspond to a minimum free energy. With this procedure, the thermodynamic properties such as the internal energy, entropy, Helmholtz free energy, entropy of mixing, and heat of mixing are computed for liquid NaK binary systems. The influence of the local-field correction functions of Hartree, Taylor, Ichimaru-Utsumi, Farid-Heine-Engel-Robertson, and Sarkar-Sen-Haldar-Roy is also investigated. The computed excess entropy is in agreement with available experimental data in the case of liquid alloys, whereas the agreement for the heat of mixing is poor. This may be due to the sensitivity of the latter to the potential parameters and dielectric function.

Scalp imaging techniques

NASA Astrophysics Data System (ADS)

Otberg, Nina; Shapiro, Jerry; Lui, Harvey; Wu, Wen-Yu; Alzolibani, Abdullateef; Kang, Hoon; Richter, Heike; Lademann, Jürgen

2017-05-01

Scalp imaging techniques are necessary tools for the trichological practice and for visualization of permeation, penetration and absorption processes into and through the scalp and for the research on drug delivery and toxicology. The present letter reviews different scalp imaging techniques and discusses their utility. Moreover, two different studies on scalp imaging techniques are presented in this letter: (1) scalp imaging with phototrichograms in combination with laser scanning microscopy, and (2) follicular measurements with cyanoacrylate surface replicas and light microscopy in combination with laser scanning microscopy. The experiments compare different methods for the determination of hair density on the scalp and different follicular measures. An average terminal hair density of 132 hairs cm-2 was found in 6 Caucasian volunteers and 135 hairs cm-2 in 6 Asian volunteers. The area of the follicular orifices accounts to 16.3% of the skin surface on average measured with laser scanning microscopy images. The potential volume of the follicular infundibulum was calculated based on the laser scanning measurements and is found to be 4.63 mm3 per cm2 skin on average. The experiments show that hair follicles are quantitatively relevant pathways and potential reservoirs for topically applied drugs and cosmetics.

Covariance mapping techniques

NASA Astrophysics Data System (ADS)

Frasinski, Leszek J.

2016-08-01

Recent technological advances in the generation of intense femtosecond pulses have made covariance mapping an attractive analytical technique. The laser pulses available are so intense that often thousands of ionisation and Coulomb explosion events will occur within each pulse. To understand the physics of these processes the photoelectrons and photoions need to be correlated, and covariance mapping is well suited for operating at the high counting rates of these laser sources. Partial covariance is particularly useful in experiments with x-ray free electron lasers, because it is capable of suppressing pulse fluctuation effects. A variety of covariance mapping methods is described: simple, partial (single- and multi-parameter), sliced, contingent and multi-dimensional. The relationship to coincidence techniques is discussed. Covariance mapping has been used in many areas of science and technology: inner-shell excitation and Auger decay, multiphoton and multielectron ionisation, time-of-flight and angle-resolved spectrometry, infrared spectroscopy, nuclear magnetic resonance imaging, stimulated Raman scattering, directional gamma ray sensing, welding diagnostics and brain connectivity studies (connectomics). This review gives practical advice for implementing the technique and interpreting the results, including its limitations and instrumental constraints. It also summarises recent theoretical studies, highlights unsolved problems and outlines a personal view on the most promising research directions.

[Comparison between rapid detection method of enzyme substrate technique and multiple-tube fermentation technique in water coliform bacteria detection].

PubMed

Sun, Zong-ke; Wu, Rong; Ding, Pei; Xue, Jin-Rong

2006-07-01

To compare between rapid detection method of enzyme substrate technique and multiple-tube fermentation technique in water coliform bacteria detection. Using inoculated and real water samples to compare the equivalence and false positive rate between two methods. Results demonstrate that enzyme substrate technique shows equivalence with multiple-tube fermentation technique (P = 0.059), false positive rate between the two methods has no statistical difference. It is suggested that enzyme substrate technique can be used as a standard method for water microbiological safety evaluation.

Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al.

PubMed

Tian, Li-Yun; Hu, Qing-Miao; Yang, Rui; Zhao, Jijun; Johansson, Börje; Vitos, Levente

2015-08-12

Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. Here we scrutinize these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects. We compare the elastic parameters obtained from SQS and CPA calculations, taking the random face-centered cubic (fcc) Ti(1-x)Al(x) (0 ≤ x ≤ 1) alloy as an example of systems with components showing different electronic structures and bonding characteristics. For the CPA and SQS calculations, we employ the Exact Muffin-Tin Orbitals (EMTO) method and the pseudopotential method as implemented in the Vienna Ab initio Simulation Package (VASP), respectively. We show that the predicted trends of the VASP-SQS and EMTO-CPA parameters against composition are in good agreement with each other. The energy associated with the LLD increases with x up to x = 0.625 ~ 0.750 and drops drastically thereafter. The influence of the LLD on the lattice constants and C12 elastic constant is negligible. C11 and C44 decrease after atomic relaxation for alloys with large LLD, however, the trends of C11 and C44 are not significantly affected. In general, the uncertainties in the elastic parameters associated with the symmetry lowering turn out to be superior to the differences between the two techniques including the effect of LLD.

Numerical grid generation techniques. [conference

NASA Technical Reports Server (NTRS)

1980-01-01

The state of the art in topology and flow geometry is presented. Solution techniques for partial differential equations are reviewed and included developments in coordinate transformations, conformal mapping, and invariant imbeddings. Applications of these techniques in fluid mechanics, flow geometry, boundary value problems, and fluidics are presented.

Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides

DOE PAGES

Hung, Linda; Bruneval, Fabien; Baishya, Kopinjol; ...

2017-04-07

Energies from the GW approximation and the Bethe–Salpeter equation (BSE) are benchmarked against the excitation energies of transition-metal (Cu, Zn, Ag, and Cd) single atoms and monoxide anions. We demonstrate that best estimates of GW quasiparticle energies at the complete basis set limit should be obtained via extrapolation or closure relations, while numerically converged GW-BSE eigenvalues can be obtained on a finite basis set. Calculations using real-space wave functions and pseudopotentials are shown to give best-estimate GW energies that agree (up to the extrapolation error) with calculations using all-electron Gaussian basis sets. We benchmark the effects of a vertex approximationmore » (ΓLDA) and the mean-field starting point in GW and the BSE, performing computations using a real-space, transition-space basis and scalar-relativistic pseudopotentials. Here, while no variant of GW improves on perturbative G0W0 at predicting ionization energies, G0W0Γ LDA-BSE computations give excellent agreement with experimental absorption spectra as long as off-diagonal self-energy terms are included. We also present G0W0 quasiparticle energies for the CuO –, ZnO –, AgO –, and CdO – anions, in comparison to available anion photoelectron spectra.« less

Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides

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

Hung, Linda; Bruneval, Fabien; Baishya, Kopinjol

Energies from the GW approximation and the Bethe–Salpeter equation (BSE) are benchmarked against the excitation energies of transition-metal (Cu, Zn, Ag, and Cd) single atoms and monoxide anions. We demonstrate that best estimates of GW quasiparticle energies at the complete basis set limit should be obtained via extrapolation or closure relations, while numerically converged GW-BSE eigenvalues can be obtained on a finite basis set. Calculations using real-space wave functions and pseudopotentials are shown to give best-estimate GW energies that agree (up to the extrapolation error) with calculations using all-electron Gaussian basis sets. We benchmark the effects of a vertex approximationmore » (ΓLDA) and the mean-field starting point in GW and the BSE, performing computations using a real-space, transition-space basis and scalar-relativistic pseudopotentials. Here, while no variant of GW improves on perturbative G0W0 at predicting ionization energies, G0W0Γ LDA-BSE computations give excellent agreement with experimental absorption spectra as long as off-diagonal self-energy terms are included. We also present G0W0 quasiparticle energies for the CuO –, ZnO –, AgO –, and CdO – anions, in comparison to available anion photoelectron spectra.« less

Progress in Exosome Isolation Techniques.

PubMed

Li, Pin; Kaslan, Melisa; Lee, Sze Han; Yao, Justin; Gao, Zhiqiang

2017-01-01

Exosomes are one type of membrane vesicles secreted into extracellular space by most types of cells. In addition to performing many biological functions particularly in cell-cell communication, cumulative evidence has suggested that several biological entities in exosomes like proteins and microRNAs are closely associated with the pathogenesis of most human malignancies and they may serve as invaluable biomarkers for disease diagnosis, prognosis, and therapy. This provides a commanding impetus and growing demands for simple, efficient, and affordable techniques to isolate exosomes. Capitalizing on the physicochemical and biochemical properties of exosomes, a number of techniques have been developed for the isolation of exosomes. This article summarizes the advances in exosome isolation techniques with an emphasis on their isolation mechanism, performance, challenges, and prospects. We hope that this article will provide an overview of exosome isolation techniques, opening up new perspectives towards the development more innovative strategies and devices for more time saving, cost effective, and efficient isolations of exosomes from a wide range of biological matrices.

Submucosal tunneling techniques: current perspectives.

PubMed

Kobara, Hideki; Mori, Hirohito; Rafiq, Kazi; Fujihara, Shintaro; Nishiyama, Noriko; Ayaki, Maki; Yachida, Tatsuo; Matsunaga, Tae; Tani, Johji; Miyoshi, Hisaaki; Yoneyama, Hirohito; Morishita, Asahiro; Oryu, Makoto; Iwama, Hisakazu; Masaki, Tsutomu

2014-01-01

Advances in endoscopic submucosal dissection include a submucosal tunneling technique, involving the introduction of tunnels into the submucosa. These tunnels permit safer offset entry into the peritoneal cavity for natural orifice transluminal endoscopic surgery. Technical advantages include the visual identification of the layers of the gut, blood vessels, and subepithelial tumors. The creation of a mucosal flap that minimizes air and fluid leakage into the extraluminal cavity can enhance the safety and efficacy of surgery. This submucosal tunneling technique was adapted for esophageal myotomy, culminating in its application to patients with achalasia. This method, known as per oral endoscopic myotomy, has opened up the new discipline of submucosal endoscopic surgery. Other clinical applications of the submucosal tunneling technique include its use in the removal of gastrointestinal subepithelial tumors and endomicroscopy for the diagnosis of functional and motility disorders. This review suggests that the submucosal tunneling technique, involving a mucosal safety flap, can have potential values for future endoscopic developments.

Approximate techniques of structural reanalysis

NASA Technical Reports Server (NTRS)

Noor, A. K.; Lowder, H. E.

1974-01-01

A study is made of two approximate techniques for structural reanalysis. These include Taylor series expansions for response variables in terms of design variables and the reduced-basis method. In addition, modifications to these techniques are proposed to overcome some of their major drawbacks. The modifications include a rational approach to the selection of the reduced-basis vectors and the use of Taylor series approximation in an iterative process. For the reduced basis a normalized set of vectors is chosen which consists of the original analyzed design and the first-order sensitivity analysis vectors. The use of the Taylor series approximation as a first (initial) estimate in an iterative process, can lead to significant improvements in accuracy, even with one iteration cycle. Therefore, the range of applicability of the reanalysis technique can be extended. Numerical examples are presented which demonstrate the gain in accuracy obtained by using the proposed modification techniques, for a wide range of variations in the design variables.

Intraosseous anesthesia: implications, instrumentation and techniques.

PubMed

Kleber, Christopher H

2003-04-01

The author reviews historical methods and the instruments used to bring about intraosseous anesthesia, or IOA; discusses the criteria for successful use of the intraosseous injection, or IOI, technique; and provides recommendations. Articles from before 1990 consisted of subjective reports of patient types and procedures performed using IOI as a primary technique. Studies published after 1990 yielded subjective findings on indications for expanded clinical use. The author discusses the expansion of the role of IOI relative to integrated local anesthetic delivery systems. The literature and studies verify the efficacy of IOI as a supplemental or primary technique. The author recommends anesthetics and infusion sites, and reports on the patients' perceptions of comfort. IOI can be used as a supplemental or primary technique to bring about local anesthesia in routine dental procedures. It can be used as a supplemental technique with mandibular nerve blocks to enhance deep pulpal anesthesia. It can be used as a primary technique so that patients do not experience numb lips or tongues postoperatively. Dentists can appreciate the immediate onset of anesthesia and reduced dosage levels of anesthetics associated with using IOI.

Optimum coding techniques for MST radars

NASA Technical Reports Server (NTRS)

Sulzer, M. P.; Woodman, R. F.

1986-01-01

The optimum coding technique for MST (mesosphere stratosphere troposphere) radars is that which gives the lowest possible sidelobes in practice and can be implemented without too much computing power. Coding techniques are described in Farley (1985). A technique mentioned briefly there but not fully developed and not in general use is discussed here. This is decoding by means of a filter which is not matched to the transmitted waveform, in order to reduce sidelobes below the level obtained with a matched filter. This is the first part of the technique discussed here; the second part consists of measuring the transmitted waveform and using it as the basis for the decoding filter, thus reducing errors due to imperfections in the transmitter. There are two limitations to this technique. The first is a small loss in signal to noise ratio (SNR), which usually is not significant. The second problem is related to incomplete information received at the lowest ranges. An appendix shows a technique for handling this problem. Finally, it is shown that the use of complementary codes on transmission and nonmatched decoding gives the lowest possible sidelobe level and the minimum loss in SNR due to mismatch.

TECHNIQUES FOR TEACHING CONSERVATION EDUCATION.

ERIC Educational Resources Information Center

BROWN, ROBERT E.; MOUSER, G.W.

CONSERVATION PRINCIPLES, FIELD METHODS AND TECHNIQUES, AND SPECIFIC FIELD LEARNING ACTIVITIES ARE INCLUDED IN THIS REFERENCE VOLUME FOR TEACHERS. CONSERVATION PRINCIPLES INCLUDE STATEMENTS PERTAINING TO (1) SOIL, (2) WATER, (3) FOREST, AND (4) WILDLIFE. FIELD METHODS AND TECHNIQUES INCLUDE (1) PREPARING FOR A FIELD TRIP, (2) GETTING STUDENT…

Emerging Techniques 2: Architectural Programming.

ERIC Educational Resources Information Center

Evans, Benjamin H.; Wheeler, C. Herbert, Jr.

A selected collection of architectural programming techniques has been assembled to aid architects in building design. Several exciting and sophisticated techniques for determining a basis for environmental design have been developed in recent years. These extend to the logic of environmental design and lead to more appropriate and useful…

The balance sheet technique. Volume I. The balance sheet analysis technique for preconstruction review of airports and highways

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

LaBelle, S.J.; Smith, A.E.; Seymour, D.A.

1977-02-01

The technique applies equally well to new or existing airports. The importance of accurate accounting of emissions, cannot be overstated. The regional oxidant modelling technique used in conjunction with a balance sheet review must be a proportional reduction technique. This type of emission balancing presumes equality of all sources in the analysis region. The technique can be applied successfully in the highway context, either in planning at the system level or looking only at projects individually. The project-by-project reviews could be used to examine each project in the same way as the airport projects are examined for their impact onmore » regional desired emission levels. The primary limitation of this technique is that it should not be used when simulation models have been used for regional oxidant air quality. In the case of highway projects, the balance sheet technique might appear to be limited; the real limitations are in the transportation planning process. That planning process is not well-suited to the needs of air quality forecasting. If the transportation forecasting techniques are insensitive to change in the variables that affect HC emissions, then no internal emission trade-offs can be identified, and the initial highway emission forecasts are themselves suspect. In general, the balance sheet technique is limited by the quality of the data used in the review. Additionally, the technique does not point out effective trade-off strategies, nor does it indicate when it might be worthwhile to ignore small amounts of excess emissions. Used in the context of regional air quality plans based on proportional reduction models, the balance sheet analysis technique shows promise as a useful method by state or regional reviewing agencies.« less

A Survey of Shape Parameterization Techniques

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.

1999-01-01

This paper provides a survey of shape parameterization techniques for multidisciplinary optimization and highlights some emerging ideas. The survey focuses on the suitability of available techniques for complex configurations, with suitability criteria based on the efficiency, effectiveness, ease of implementation, and availability of analytical sensitivities for geometry and grids. The paper also contains a section on field grid regeneration, grid deformation, and sensitivity analysis techniques.

Myocardial blood flow: Roentgen videodensitometry techniques

NASA Technical Reports Server (NTRS)

Smith, H. C.; Robb, R. A.; Wood, E. H.

1975-01-01

The current status of roentgen videodensitometric techniques that provide an objective assessment of blood flow at selected sites within the coronary circulation were described. Roentgen videodensitometry employs conventional radiopaque indicators, radiological equipment and coronary angiographic techniques. Roentgen videodensitometry techniques developed in the laboratory during the past nine years, and for the past three years were applied to analysis of angiograms in the clinical cardiac catheterization laboratory.

Videogrammetric Model Deformation Measurement Technique

NASA Technical Reports Server (NTRS)

Burner, A. W.; Liu, Tian-Shu

2001-01-01

The theory, methods, and applications of the videogrammetric model deformation (VMD) measurement technique used at NASA for wind tunnel testing are presented. The VMD technique, based on non-topographic photogrammetry, can determine static and dynamic aeroelastic deformation and attitude of a wind-tunnel model. Hardware of the system includes a video-rate CCD camera, a computer with an image acquisition frame grabber board, illumination lights, and retroreflective or painted targets on a wind tunnel model. Custom software includes routines for image acquisition, target-tracking/identification, target centroid calculation, camera calibration, and deformation calculations. Applications of the VMD technique at five large NASA wind tunnels are discussed.

Multigrid techniques for unstructured meshes

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.

1995-01-01

An overview of current multigrid techniques for unstructured meshes is given. The basic principles of the multigrid approach are first outlined. Application of these principles to unstructured mesh problems is then described, illustrating various different approaches, and giving examples of practical applications. Advanced multigrid topics, such as the use of algebraic multigrid methods, and the combination of multigrid techniques with adaptive meshing strategies are dealt with in subsequent sections. These represent current areas of research, and the unresolved issues are discussed. The presentation is organized in an educational manner, for readers familiar with computational fluid dynamics, wishing to learn more about current unstructured mesh techniques.

Compensators: An alternative IMRT delivery technique

PubMed Central

Chang, Sha X.; Cullip, Timothy J.; Deschesne, Katharin M.; Miller, Elizabeth P.; Rosenman, Julian G.

2004-01-01

Seven years of experience in compensator intensity‐modulated radiotherapy (IMRT) clinical implementation are presented. An inverse planning dose optimization algorithm was used to generate intensity modulation maps, which were delivered via either the compensator or segmental multileaf collimator (MLC) IMRT techniques. The in‐house developed compensator‐IMRT technique is presented with the focus on several design issues. The dosimetry of the delivery techniques was analyzed for several clinical cases. The treatment time for both delivery techniques on Siemens accelerators was retrospectively analyzed based on the electronic treatment record in LANTIS for 95 patients. We found that the compensator technique consistently took noticeably less time for treatment of equal numbers of fields compared to the segmental technique. The typical time needed to fabricate a compensator was 13 min, 3 min of which was manual processing. More than 80% of the approximately 700 compensators evaluated had a maximum deviation of less than 5% from the calculation in intensity profile. Seventy‐two percent of the patient treatment dosimetry measurements for 340 patients have an error of no more than 5%. The pros and cons of different IMRT compensator materials are also discussed. Our experience shows that the compensator‐IMRT technique offers robustness, excellent intensity modulation resolution, high treatment delivery efficiency, simple fabrication and quality assurance (QA) procedures, and the flexibility to be used in any teletherapy unit. PACS numbers: 87.53Mr, 87.53Tf PMID:15753937

General technique for discrete retardation-modulation polarimetry

NASA Technical Reports Server (NTRS)

Saxena, Indu

1993-01-01

The general theory and rigorous solutions of the Stokes parameters of light of a new technique in time-resolved ellipsometry are outlined. In this technique the phase of the linear retarder is stepped over three discrete values over a time interval for which the Stokes vector is determined. The technique has an advantage over synchronous detection techniques, as it can be implemented as a digitizable system.

[Use of stimulation techniques in pain treatment].

PubMed

Rosted, Palle; Andersen, Claus

2006-05-15

Stimulation techniques (SB) include manipulation, acupuncture, acupressure, physiotherapy, transcutaneous electrical nerve stimulation, reflexotherapy, laser treatment and epidural stimulation technique. The purpose of this paper is to investigate the scientific evidence for these techniques. The Cochrane Library and Medline were searched for all techniques from 2000 to date. Only randomised controlled studies written in English were included. Search words were used, such as; acupuncture and neck pain, shoulder pain, etc. In total 587 papers were identified for the following diseases; headache, neck pain, shoulder pain, elbow pain, low back pain and knee pain. 415 papers were excluded, and the remaining 172 papers, a total of 20,431 patients, are the basis for this study. The effect of acupuncture and epidural stimulation technique is scientifically well-supported. For the remaining techniques, the scientific evidence is dubious.

Cophasing techniques for extremely large telescopes

NASA Astrophysics Data System (ADS)

Devaney, Nicholas; Schumacher, Achim

2004-07-01

The current designs of the majority of ELTs envisage that at least the primary mirror will be segmented. Phasing of the segments is therefore a major concern, and a lot of work is underway to determine the most suitable techniques. The techniques which have been developed are either wave optics generalizations of classical geometric optics tests (e.g. Shack-Hartmann and curvature sensing) or direct interferometric measurements. We present a review of the main techniques proposed for phasing and outline their relative merits. We consider problems which are specific to ELTs, e.g. vignetting of large parts of the primary mirror by the secondary mirror spiders, and the need to disentangle phase errors arising in different segmented mirrors. We present improvements in the Shack-Hartmann and curvature sensing techniques which allow greater precision and range. Finally, we describe a piston plate which simulates segment phasing errors and show the results of laboratory experiments carried out to verify the precision of the Shack-Hartmann technique.

Integration of Scale Invariant Generator Technique and S-A Technique for Characterizing 2-D Patterns for Information Retrieve

NASA Astrophysics Data System (ADS)

Cao, L.; Cheng, Q.

2004-12-01

The scale invariant generator technique (SIG) and spectrum-area analysis technique (S-A) were developed independently relevant to the concept of the generalized scale invariance (GSI). The former was developed for characterizing the parameters involved in the GSI for characterizing and simulating multifractal measures whereas the latter was for identifying scaling breaks for decomposition of superimposed multifractal measures caused by multiple geophysical processes. A natural integration of these two techniques may yield a new technique to serve two purposes, on the one hand, that can enrich the power of S-A by increasing the interpretability of decomposed patterns in some applications of S-A and, on the other hand, that can provide a mean to test the uniqueness of multifractality of measures which is essential for application of SIG technique in more complicated environment. The implementation of the proposed technique has been done as a Dynamic Link Library (DLL) in Visual C++. The program can be friendly used for method validation and application in different fields.

40Ar/39Ar technique of KAr dating: a comparison with the conventional technique

USGS Publications Warehouse

Brent, Dalrymple G.; Lanphere, M.A.

1971-01-01

K-Ar ages have been determined by the 40Ar/39Ar total fusion technique on 19 terrestrial samples whose conventional K-Ar ages range from 3.4 my to nearly 1700 my. Sample materials included biotite, muscovite, sanidine, adularia, plagioclase, hornblende, actinolite, alunite, dacite, and basalt. For 18 samples there are no significant differences at the 95% confidence level between the KAr ages obtained by these two techniques; for one sample the difference is 4.3% and is statistically significant. For the neutron doses used in these experiments (???4 ?? 1018 nvt) it appears that corrections for interfering Ca- and K-derived Ar isotopes can be made without significant loss of precision for samples with K/Ca > 1 as young as about 5 ?? 105 yr, and for samples with K/Ca < 1 as young as about 107 yr. For younger samples the combination of large atmospheric Ar corrections and large corrections for Ca- and K-derived Ar may make the precision of the 40Ar/39Ar technique less than that of the conventional technique unless the irradiation parameters are adjusted to minimize these corrections. ?? 1971.

Autonomous selection of PDE inpainting techniques vs. exemplar inpainting techniques for void fill of high resolution digital surface models

NASA Astrophysics Data System (ADS)

Rahmes, Mark; Yates, J. Harlan; Allen, Josef DeVaughn; Kelley, Patrick

2007-04-01

High resolution Digital Surface Models (DSMs) may contain voids (missing data) due to the data collection process used to obtain the DSM, inclement weather conditions, low returns, system errors/malfunctions for various collection platforms, and other factors. DSM voids are also created during bare earth processing where culture and vegetation features have been extracted. The Harris LiteSite TM Toolkit handles these void regions in DSMs via two novel techniques. We use both partial differential equations (PDEs) and exemplar based inpainting techniques to accurately fill voids. The PDE technique has its origin in fluid dynamics and heat equations (a particular subset of partial differential equations). The exemplar technique has its origin in texture analysis and image processing. Each technique is optimally suited for different input conditions. The PDE technique works better where the area to be void filled does not have disproportionately high frequency data in the neighborhood of the boundary of the void. Conversely, the exemplar based technique is better suited for high frequency areas. Both are autonomous with respect to detecting and repairing void regions. We describe a cohesive autonomous solution that dynamically selects the best technique as each void is being repaired.

Resiliency Techniques in School Practice

ERIC Educational Resources Information Center

Molony, Terry; Henwood, Maureen; Gilroy, Shawn

2010-01-01

School psychologists can help build resilience in youth in many ways. This article offers a list of some easy techniques to use when working with individuals or groups, most based on basic cognitive-behavior therapy (CBT) techniques. They include: (1) Emotional awareness; (2) Emotional Regulation; (3) Cognitive Flexibility; (4) Self-efficacy; and…

Techniques for Improving Cash Management.

ERIC Educational Resources Information Center

Lykins, Ronald G.

1973-01-01

This article deals with several techniques for regulating cash inflow and outflow and investing surplus cash for short periods of time. The techniques are: (1) consolidating checking accounts, (2) determining surplus cash by examining bank balances in conjunction with the cash book, (3) selecting a minimum bank balance, (4) investing a greater…

Baecklund transformation for the Ernst equation of general relativity

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

Harrison, B.K.

A Baecklund transformation for the Ernst equation arising in general relativity in connection with several physical problems is derived, using the pseudopotential method of Wahlquist and Estabrook. A prolongation structure is also constructed, using a method of writing the equations in terms of differential forms, and an equation in the spirit of Lax is constructed, somewhat different from that given by Maison. Possible uses of the Baecklund transformation to generate new solutions are mentioned.

[Advance in interferogram data processing technique].

PubMed

Jing, Juan-Juan; Xiangli, Bin; Lü, Qun-Bo; Huang, Min; Zhou, Jin-Song

2011-04-01

Fourier transform spectrometry is a type of novel information obtaining technology, which integrated the functions of imaging and spectra, but the data that the instrument acquired is the interference data of the target, which is an intermediate data and couldn't be used directly, so data processing must be adopted for the successful application of the interferometric data In the present paper, data processing techniques are divided into two classes: general-purpose and special-type. First, the advance in universal interferometric data processing technique is introduced, then the special-type interferometric data extracting method and data processing technique is illustrated according to the classification of Fourier transform spectroscopy. Finally, the trends of interferogram data processing technique are discussed.

The Q sort theory and technique.

PubMed

Nyatanga, L

1989-10-01

This paper is based on the author's experience of using the Q sort technique with BA Social Sciences (BASS) students, and the community psychiatric nursing (CPN, ENB No 811 course). The paper focuses on two main issues: 1. The theoretical assumptions underpinning the Q Sort technique. Carl Rogers' self theory and some of the values of humanistic psychology are summarised. 2. The actual technique procedure and meaning of results are highlighted. As the Q Sort technique is potentially useful in a variety of sittings some of which are listed in this paper, the emphasis has deliberately been placed in understanding the theoretical underpinning and the operationalisation (sensitive interpretation) of the theory to practice.

Doppler ultrasound surveillance in deep tunneling compressed-air work with Trimix breathing: bounce dive technique compared to saturation-excursion technique.

PubMed

Vellinga, T P van Rees; Sterk, W; de Boer, A G E M; van der Beek, A J; Verhoeven, A C; van Dijk, F J H

2008-01-01

The Western Scheldt Tunneling Project in The Netherlands provided a unique opportunity to evaluate two deep-diving techniques with Doppler ultrasound surveillance. Divers used the bounce diving techniques for repair and maintenance of the TBM. The tunnel boring machine jammed at its deepest depth. As a result the work time was not sufficient. The saturation diving technique was developed and permitted longer work time at great depth. Thirty-one divers were involved in this project. Twenty-three divers were examined using Doppler ultrasound. Data analysis addressed 52 exposures to Trimix at 4.6-4.8 bar gauge using the bounce technique and 354 exposures to Trimix at 4.0-6.9 bar gauge on saturation excursions. No decompression incidents occurred with either technique during the described phase of the project. Doppler ultrasound revealed that the bubble loads assessed in both techniques were generally low. We find out, that despite longer working hours, shorter decompression times and larger physical workloads, the saturation-excursion technique was associated with significant lower bubble grades than in the bounce technique using Doppler Ultrasound. We conclude that the saturation-excursion technique with Trimix is a good option for deep and long exposures in caisson work. The Doppler technique proved valuable, and it should be incorporated in future compressed-air work.

Image compression technique

DOEpatents

Fu, Chi-Yung; Petrich, Loren I.

1997-01-01

An image is compressed by identifying edge pixels of the image; creating a filled edge array of pixels each of the pixels in the filled edge array which corresponds to an edge pixel having a value equal to the value of a pixel of the image array selected in response to the edge pixel, and each of the pixels in the filled edge array which does not correspond to an edge pixel having a value which is a weighted average of the values of surrounding pixels in the filled edge array which do correspond to edge pixels; and subtracting the filled edge array from the image array to create a difference array. The edge file and the difference array are then separately compressed and transmitted or stored. The original image is later reconstructed by creating a preliminary array in response to the received edge file, and adding the preliminary array to the received difference array. Filling is accomplished by solving Laplace's equation using a multi-grid technique. Contour and difference file coding techniques also are described. The techniques can be used in a method for processing a plurality of images by selecting a respective compression approach for each image, compressing each of the images according to the compression approach selected, and transmitting each of the images as compressed, in correspondence with an indication of the approach selected for the image.

Real-space Wigner-Seitz Cells Imaging of Potassium on Graphite via Elastic Atomic Manipulation

PubMed Central

Yin, Feng; Koskinen, Pekka; Kulju, Sampo; Akola, Jaakko; Palmer, Richard E.

2015-01-01

Atomic manipulation in the scanning tunnelling microscopy, conventionally a tool to build nanostructures one atom at a time, is here employed to enable the atomic-scale imaging of a model low-dimensional system. Specifically, we use low-temperature STM to investigate an ultra thin film (4 atomic layers) of potassium created by epitaxial growth on a graphite substrate. The STM images display an unexpected honeycomb feature, which corresponds to a real-space visualization of the Wigner-Seitz cells of the close-packed surface K atoms. Density functional simulations indicate that this behaviour arises from the elastic, tip-induced vertical manipulation of potassium atoms during imaging, i.e. elastic atomic manipulation, and reflects the ultrasoft properties of the surface under strain. The method may be generally applicable to other soft e.g. molecular or biomolecular systems. PMID:25651973

Dual kidney transplant techniques: A systematic review.

PubMed

Cocco, Annelise; Shahrestani, Sara; Cocco, Nicholas; Hameed, Ahmer; Yuen, Lawrence; Ryan, Brendan; Hawthorne, Wayne; Lam, Vincent; Pleass, Henry

2017-08-01

Dual kidney transplantation (DKT) was developed to improve outcomes from transplantation of extended criteria donors (ECD). This study examined which surgical techniques have been reported for DKT and whether any technique had superior patient and graft survival. Electronic databases were searched for published studies mapping to MESH terms: "kidney or renal" AND "transplan*" AND "dual or double." Single case reports, studies of patients less than 18 years old, studies which did not describe the surgical technique, and studies that did not report patient or graft survival were excluded. Fifteen reports of 434 DKT recipients were identified. Three techniques were described: bilateral placement; unilateral placement with separate anastomoses; and unilateral placement with patch anastomoses. Patient survival across all three techniques was over 95% at 1 year, and graft survival was also similar at over 90%. Rates of delayed graft function were between 20% and 30% across all techniques. The three techniques have equivalent delayed graft function as well as patient and graft survival rates. This is an encouraging result as it means that the surgeon can choose to use the technique which is most appropriate for their own skills and for the patient. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Optically Remote Noncontact Heart Rates Sensing Technique

NASA Astrophysics Data System (ADS)

Thongkongoum, W.; Boonduang, S.; Limsuwan, P.

2017-09-01

Heart rate monitoring via optically remote noncontact technique was reported in this research. A green laser (5 mW, 532±10 nm) was projected onto the left carotid artery. The reflected laser light on the screen carried the deviation of the interference patterns. The interference patterns were recorded by the digital camera. The recorded videos of the interference patterns were frame by frame analysed by 2 standard digital image processing (DIP) techniques, block matching (BM) and optical flow (OF) techniques. The region of interest (ROI) pixels within the interference patterns were analysed for periodically changes of the interference patterns due to the heart pumping action. Both results of BM and OF techniques were compared with the reference medical heart rate monitoring device by which a contact measurement using pulse transit technique. The results obtained from BM technique was 74.67 bpm (beats per minute) and OF technique was 75.95 bpm. Those results when compared with the reference value of 75.43±1 bpm, the errors were found to be 1.01% and 0.69%, respectively.

Passive Optical Locking Techniques for Diode Lasers

NASA Astrophysics Data System (ADS)

Zhang, Quan

1995-01-01

Most current diode-based nonlinear frequency converters utilize electronic frequency locking techniques. However, this type of locking technique typically involves very complex electronics, and suffers the 'power-drop' problem. This dissertation is devoted to the development of an all-optical passive locking technique that locks the diode laser frequency to the external cavity resonance stably without using any kind of electronic servo. The amplitude noise problem associated with the strong optical locking has been studied. Single-mode operation of a passively locked single-stripe diode with an amplitude stability better than 1% has been achieved. This passive optical locking technique applies to broad-area diodes as well as single-stripe diodes, and can be easily used to generate blue light. A schematic of a milliwatt level blue laser based on the single-stripe diode locking technique has been proposed. A 120 mW 467 nm blue laser has been built using the tapered amplifier locking technique. In addition to diode-based blue lasers, this passive locking technique has applications in nonlinear frequency conversions, resonant spectroscopy, particle counter devices, telecommunications, and medical devices.

Modified grassline technique for orthodontic space closure.

PubMed

Lohmiller, Rose Marie

2006-04-01

Use of traditional orthodontic measures in the periodontally compromised dentition can be problematic. This article describes a variation of the Grassline technique, in which the author uses adhesive bonding to harmoniously re-align malpositioned teeth. In this simple, easy-to-learn technique, a cotton thread is used to achieve orthodontic tooth movement. Initial contact with the saliva causes shrinkage of the thread, exercising a minor force that moves the teeth while allowing enough time for the tissues to regenerate. With this moderate, intermittent force, successful treatment is achieved with minimal risk. Moreover, this orthodontic technique has been associated with an increase in bone volume. This article presents this new technique and details methods for maintaining treatment success. The technique also is compared with an approach described in the literature. Two case reports are presented; the technique is employed in the first to close a diastema in a periodontally compromised dentition and in the second to correct the migration of maxillary and mandibular incisors. Photographs and radiographs show the esthetic improvement achieved in both cases using this technique.

Resolution enhancement techniques in microscopy

NASA Astrophysics Data System (ADS)

Cremer, Christoph; Masters, Barry R.

2013-05-01

We survey the history of resolution enhancement techniques in microscopy and their impact on current research in biomedicine. Often these techniques are labeled superresolution, or enhanced resolution microscopy, or light-optical nanoscopy. First, we introduce the development of diffraction theory in its relation to enhanced resolution; then we explore the foundations of resolution as expounded by the astronomers and the physicists and describe the conditions for which they apply. Then we elucidate Ernst Abbe's theory of optical formation in the microscope, and its experimental verification and dissemination to the world wide microscope communities. Second, we describe and compare the early techniques that can enhance the resolution of the microscope. Third, we present the historical development of various techniques that substantially enhance the optical resolution of the light microscope. These enhanced resolution techniques in their modern form constitute an active area of research with seminal applications in biology and medicine. Our historical survey of the field of resolution enhancement uncovers many examples of reinvention, rediscovery, and independent invention and development of similar proposals, concepts, techniques, and instruments. Attribution of credit is therefore confounded by the fact that for understandable reasons authors stress the achievements from their own research groups and sometimes obfuscate their contributions and the prior art of others. In some cases, attribution of credit is also made more complex by the fact that long term developments are difficult to allocate to a specific individual because of the many mutual connections often existing between sometimes fiercely competing, sometimes strongly collaborating groups. Since applications in biology and medicine have been a major driving force in the development of resolution enhancing approaches, we focus on the contribution of enhanced resolution to these fields.

Flood Detection/Monitoring Using Adjustable Histogram Equalization Technique

PubMed Central

Riaz, Muhammad Mohsin; Ghafoor, Abdul

2014-01-01

Flood monitoring technique using adjustable histogram equalization is proposed. The technique overcomes the limitations (overenhancement, artifacts, and unnatural look) of existing technique by adjusting the contrast of images. The proposed technique takes pre- and postimages and applies different processing steps for generating flood map without user interaction. The resultant flood maps can be used for flood monitoring and detection. Simulation results show that the proposed technique provides better output quality compared to the state of the art existing technique. PMID:24558332

Optimization technique for problems with an inequality constraint

NASA Technical Reports Server (NTRS)

Russell, K. J.

1972-01-01

General technique uses a modified version of an existing technique termed the pattern search technique. New procedure called the parallel move strategy permits pattern search technique to be used with problems involving a constraint.

Progress in Exosome Isolation Techniques

PubMed Central

Li, Pin; Kaslan, Melisa; Lee, Sze Han; Yao, Justin; Gao, Zhiqiang

2017-01-01

Exosomes are one type of membrane vesicles secreted into extracellular space by most types of cells. In addition to performing many biological functions particularly in cell-cell communication, cumulative evidence has suggested that several biological entities in exosomes like proteins and microRNAs are closely associated with the pathogenesis of most human malignancies and they may serve as invaluable biomarkers for disease diagnosis, prognosis, and therapy. This provides a commanding impetus and growing demands for simple, efficient, and affordable techniques to isolate exosomes. Capitalizing on the physicochemical and biochemical properties of exosomes, a number of techniques have been developed for the isolation of exosomes. This article summarizes the advances in exosome isolation techniques with an emphasis on their isolation mechanism, performance, challenges, and prospects. We hope that this article will provide an overview of exosome isolation techniques, opening up new perspectives towards the development more innovative strategies and devices for more time saving, cost effective, and efficient isolations of exosomes from a wide range of biological matrices. PMID:28255367

Techniques for hot structures testing

NASA Technical Reports Server (NTRS)

Deangelis, V. Michael; Fields, Roger A.

1990-01-01

Hot structures testing have been going on since the early 1960's beginning with the Mach 6, X-15 airplane. Early hot structures test programs at NASA-Ames-Dryden focused on operational testing required to support the X-15 flight test program, and early hot structures research projects focused on developing lab test techniques to simulate flight thermal profiles. More recent efforts involved numerous large and small hot structures test programs that served to develop test methods and measurement techniques to provide data that promoted the correlation of test data with results from analytical codes. In Nov. 1988 a workshop was sponsored that focused on the correlation of hot structures test data with analysis. Limited material is drawn from the workshop and a more formal documentation is provided of topics that focus on hot structures test techniques used at NASA-Ames-Dryden. Topics covered include the data acquisition and control of testing, the quartz lamp heater systems, current strain and temperature sensors, and hot structures test techniques used to simulate the flight thermal environment in the lab.

Q-Technique and Graphics Research.

ERIC Educational Resources Information Center

Kahle, Roger R.

Because Q-technique is as appropriate for use with visual and design items as for use with words, it is not stymied by the topics one is likely to encounter in graphics research. In particular Q-technique is suitable for studying the so-called "congeniality" of typography, for various copytesting usages, and for multivariate graphics research. The…

Instrumental Techniques in Archeological Research

DTIC Science & Technology

1988-09-01

and instruments borrowed from the fields of chemistry , physics, geology, metallurgy, and ceramic engineering yield quantitative data on archeological...artifacts. Early analyses relied primarily on wet chemistry techniques in which samples of artifacts were dissolved into liquid solutions, destroying...other organic and inorganic materials. Advantages and disadvantages are dis- cussed. Each technique is presented with attention to appropriate materials

Stochastic Feedforward Control Technique

NASA Technical Reports Server (NTRS)

Halyo, Nesim

1990-01-01

Class of commanded trajectories modeled as stochastic process. Advanced Transport Operating Systems (ATOPS) research and development program conducted by NASA Langley Research Center aimed at developing capabilities for increases in capacities of airports, safe and accurate flight in adverse weather conditions including shear, winds, avoidance of wake vortexes, and reduced consumption of fuel. Advances in techniques for design of modern controls and increased capabilities of digital flight computers coupled with accurate guidance information from Microwave Landing System (MLS). Stochastic feedforward control technique developed within context of ATOPS program.

The Dermal Apron Technique for Immediate Implant Socket Management: A Novel Technique.

PubMed

Levin, Barry P

2016-01-01

With immediate implant placement and provisionalization (IIP) in the esthetic zone, measures to counter hard and soft tissue loss are frequently necessary. To reduce the morbidity associated with bone and connective tissue procurement, various exogenous materials are utilized. The "Dermal Apron Technique" presented in this article demonstrates the use of a composite bone particulate (allograft/xenograft) plus a dermal allograft, adapted around screw-retained temporary crowns and secured within a subperiosteal pouch. The purpose is to augment the thickness of peri-implant mucosa for the purpose of preserving ridge dimensions and preventing mucosal recession. Controlled studies are required to further support its use. Clinical significance: Soft tissue health and harmony are critical for successful implant therapy in the esthetic regions of the dentition. Often, autogenous soft tissue grafts are used to augment peri-implant soft tissues. The Dermal Apron Technique is a method, that in specific situations, obviates the need for autogenous grafting. This reduces treatment time and morbidity associated with procurement of these grafts. The Dermal Apron Technique is used simultaneous with immediate placement and provisionalization and can improve long-term esthetic outcomes for patients. © 2016 Wiley Periodicals, Inc.

Spinal anesthesia: an evergreen technique.

PubMed

Di Cianni, Simone; Rossi, Maria; Casati, Andrea; Cocco, Caterina; Fanelli, Guido

2008-04-01

Spinal anesthesia is a simple technique that provides a deep and fast surgical block through the injection of small doses of local anesthetic solution into the subarachnoid space. The purpose of this review is to provide an overview on recent developments on local anesthetic drugs, side effects, and special techniques of intrathecal anesthesia. Spinal anesthesia can be considered adequately safe, and severe complications are reasonably rare. The cardiovascular effects associated with sympathetic block are more frequent, but successfully treated with volume expansion and administration of vasoactive drugs. It is clear that the total dose of local anesthetic injected into the subarachnoid space is the most important determinant of both therapeutic and unwanted effects of spinal anesthesia. Several studies have also demonstrated the efficacy and safety of using small doses of long acting agents, such as bupivacaine or ropivacaine, to produce an adequately short spinal block in outpatients. Levopivacaine, the pure S(-)-enantiomer of racemic bupivacaine showed a lower risk of cardiovascular and central nervous system (CNS) toxicity than bupivacaine. In the last years we have assisted important changes in the health care organization, with most of the surgical procedures performed on outpatients or on elderly patients with concomitant diseases. This forced us to change the indications and clinical use of intrathecal anesthesia techniques, which have been modified according to the changing needs of surgery. The development of new drugs and special techniques for spinal anesthesia will further improve the clinical use of this old but evergreen technique.

Nuclear techniques in studies of condensed matter

NASA Technical Reports Server (NTRS)

Singh, Jag J.

1987-01-01

Nuclear techniques have played an important role in the studies of materials over the past several decades. For example, X-ray diffraction, neutron diffraction, neutron activation, and particle- or photon-induced X-ray emission techniques have been used extensively for the elucidation of structural and compositional details of materials. Several new techniques have been developed recently. Four such techniques are briefly reviewed which have great potential in the study and development of new materials. Of these four, Mossbauer spectroscopy, muon spin rotation, and positron annihilation spectroscopy techniques exploit their great sensitivity to the local atomic environments in the test materials. Interest in synchrotron radiation, on the other hand, stems from its special properties, such as high intensity, high degree of polarization, and high monochromaticity. It is hoped that this brief review will stimulate interest in the exploitation of these newer techniques for the development of improved materials.

A new technique for solving puzzles.

PubMed

Makridis, Michael; Papamarkos, Nikos

2010-06-01

This paper proposes a new technique for solving jigsaw puzzles. The novelty of the proposed technique is that it provides an automatic jigsaw puzzle solution without any initial restriction about the shape of pieces, the number of neighbor pieces, etc. The proposed technique uses both curve- and color-matching similarity features. A recurrent procedure is applied, which compares and merges puzzle pieces in pairs, until the original puzzle image is reformed. Geometrical and color features are extracted on the characteristic points (CPs) of the puzzle pieces. CPs, which can be considered as high curvature points, are detected by a rotationally invariant corner detection algorithm. The features which are associated with color are provided by applying a color reduction technique using the Kohonen self-organized feature map. Finally, a postprocessing stage checks and corrects the relative position between puzzle pieces to improve the quality of the resulting image. Experimental results prove the efficiency of the proposed technique, which can be further extended to deal with even more complex jigsaw puzzle problems.

Student Enrollment Forecasting Techniques for Higher Education.

ERIC Educational Resources Information Center

Ahrens, Stephen W.

Various techniques used by state agencies, secondary schools, community colleges, and large universities to forecast enrollments are described and guidelines for constructing forecasting procedures are outlined. The forecasting techniques are divided into three categories: (1) quantitative techniques based on historical data that attempt curve…

A new technique in the surgical treatment of Hangman's fractures: Neurospinal Academy (NSA) technique

PubMed Central

Dalbayrak, Sedat; Yaman, Onur; Yılmaz, Mesut

2013-01-01

Context: Treatment of Hangman's fractures is still controversial. Hangman's fractures Type II and IIA are usually treated with surgical procedures. Aim: This study aims at describing the Neurospinal Academy (NSA) technique as an attempt to achieve an approximation of the fracture line to the axis body, which may be used for Type II and IIA patients with severe displacement and angulation. Settings and Design: NSA technique both pars or pedicle screws are placed bicortically to ensure that anterior surface of C2 vertebral body will be crossed 1-2 mm. A rod is prepared in suitable length and curve to connect the two screws. For placing the rod, sufficient amount of bone is resected from the C2 spinous process. C2 vertebral body is pulled back by means of the screws that crossed the anterior surface of C2 vertebral body. Materials and Methods: Hangman II and IIA patient are treated with NSA technique. Result: Angulated and tilted C2 vertebral body was pulled back and approximated to posterior elements. Conclusions: In Hangman's fractures Type II and IIA with severe vertebral body and pedicle displacement, NSA technique is an effective and reliable treatment alternative for the approximation of posterior elements to the C2 vertebral body, which is tilted, angulated, and dislocated. PMID:24744563

A new technique in the surgical treatment of Hangman's fractures: Neurospinal Academy (NSA) technique.

PubMed

Dalbayrak, Sedat; Yaman, Onur; Yılmaz, Mesut

2013-07-01

Treatment of Hangman's fractures is still controversial. Hangman's fractures Type II and IIA are usually treated with surgical procedures. This study aims at describing the Neurospinal Academy (NSA) technique as an attempt to achieve an approximation of the fracture line to the axis body, which may be used for Type II and IIA patients with severe displacement and angulation. NSA technique both pars or pedicle screws are placed bicortically to ensure that anterior surface of C2 vertebral body will be crossed 1-2 mm. A rod is prepared in suitable length and curve to connect the two screws. For placing the rod, sufficient amount of bone is resected from the C2 spinous process. C2 vertebral body is pulled back by means of the screws that crossed the anterior surface of C2 vertebral body. Hangman II and IIA patient are treated with NSA technique. Angulated and tilted C2 vertebral body was pulled back and approximated to posterior elements. In Hangman's fractures Type II and IIA with severe vertebral body and pedicle displacement, NSA technique is an effective and reliable treatment alternative for the approximation of posterior elements to the C2 vertebral body, which is tilted, angulated, and dislocated.

Technique of after-loading interstitial implants.

PubMed

Syed, A M; Feder, B H

1977-01-01

Interstitial implants are either removable or permanent (and occasionally a combination of both). Permanent implants are generally utilized where tumors are not accessible enough to permit easy removal of sources or where accurate source distribution is less critical. They are useful for cancers of the lung, pancreas, prostate, bladder, lymph nodes, etc. Radon and gold-198 have been largely replaced by iodine-125. Our major interests are in the removable after-loading iridium-192 implant techniques. Template (steel guide) and non-template (plastic tube) techniques are utilized. Templates are preferred where the tumor volume can only be approached from one side and where accurate positioning of sources would otherwise be difficult. They are useful for cancers of the cervix, vagina, urethra, and rectum. Non-template (plastic tube) techniques are preferred where the tumor volume can be approached from at least two sides and where templates are either not feasible or not essential for accurate positioning of sources. The single needle non-template approach is useful for cancers of lip, nodes, and breast (plastic button) and for cancers of the oral cavity and oropharynx (gold button). The paired needle non-template approach is useful for cancers of the gum, retromolar trigone, and base of tongue (loop technique) and for cancers of the palate (arch technique). Procedures for each technique are described in detail.

Evaluation of Noncontact Power Collection Techniques

DOT National Transportation Integrated Search

1972-07-01

An evaluation is made of four basic noncontacting techniques of power collection which have possible applicability in future high speed ground transportation systems. The techniques considered include the electric arc, magnetic induction, electrostat...

[Progress in imaging techniques].

PubMed

Mishima, Kazuaki; Otsuka, Tsukasa

2013-05-01

Today it is common to perform real-time diagnosis and treatment via live broadcast as a method of education and to spread new technology for diagnosis and therapy in medical fields. Live medical broadcasts have developed along with broadcast technology. In the early days, live video feeds were sent from operating rooms to classrooms and lecture halls in universities and hospitals. However, the development of imaging techniques and communication networks enabled live broadcasts that bi-directionally link operating rooms and meeting halls during scientific meetings and live demonstration courses. Live broadcasts therefore became an important method for education and the dissemination of new medical technologies. The development of imaging techniques has contributed to more realistic live broadcasts through such innovative techniques as three-dimensional viewing and higher-definition 4K technology. In the future, live broadcasts will be transmitted on personal computers using regular Internet connections. In addition to the enhancement of image delivery technology, it will also be necessary to examine the entire image delivery environment carefully, including issues of security and privacy of personal information.

Techniques for Type I Collagen Organization

NASA Astrophysics Data System (ADS)

Anderson-Jackson, LaTecia Diamond

Tissue Engineering is a process in which cells, engineering, and material methods are used in amalgamation to improve biological functions. The purpose of tissue engineering is to develop alternative solutions to treat or cure tissues and organs that have been severely altered or damaged by diseases, congenital defects, trauma, or cancer. One of the most common and most promising biological materials for tissue engineering to develop scaffolds is Type I collagen. A major challenge in biomedical research is aligning Type I collagen to mimic biological structures, such as ligaments, tendons, bones, and other hierarchal aligned structures within the human body. The intent of this research is to examine possible techniques for organizing Type I collagen and to assess which of the techniques is effective for potential biological applications. The techniques used in this research to organize collagen are soft lithography with solution-assisted sonication embossing, directional freezing, and direct poling. The final concentration used for both soft lithography with solution-assisted sonication embossing and direct poling was 1 mg/ml, whereas for directional freezing the final concentration varied between 4mg/ml, 2mg/ml, and 1 mg/ml. These techniques were characterized using the Atomic Force Microscope (AFM) and Helium Ion Microscope (HIM). In this study, we have found that out of the three techniques, the soft lithography and directional freezing techniques have been successful in organizing collagen in a particular pattern, but not alignment. We concluded alignment may be dependent on the pH of collagen and the amount of acetic acid used in collagen solution. However, experiments are still being conducted to optimize all three techniques to align collagen in a unidirectional arrangement.

Selected Logistics Models and Techniques.

DTIC Science & Technology

1984-09-01

TI - 59 Programmable Calculator LCC...Program 27 TI - 59 Programmable Calculator LCC Model 30 Unmanned Spacecraft Cost Model 31 iv I: TABLE OF CONTENTS (CONT’D) (Subject Index) LOGISTICS...34"" - % - "° > - " ° .° - " .’ > -% > ]*° - LOGISTICS ANALYSIS MODEL/TECHNIQUE DATA MODEL/TECHNIQUE NAME: TI - 59 Programmable Calculator LCC Model TYPE MODEL: Cost Estimating DEVELOPED BY:

Pattern recognition technique

NASA Technical Reports Server (NTRS)

Hong, J. P.

1971-01-01

Technique operates regardless of pattern rotation, translation or magnification and successfully detects out-of-register patterns. It improves accuracy and reduces cost of various optical character recognition devices and page readers and provides data input to computer.

Digital techniques for ULF wave polarization analysis

NASA Technical Reports Server (NTRS)

Arthur, C. W.

1979-01-01

Digital power spectral and wave polarization analysis are powerful techniques for studying ULF waves in the earth's magnetosphere. Four different techniques for using the spectral matrix to perform such an analysis have been presented in the literature. Three of these techniques are similar in that they require transformation of the spectral matrix to the principal axis system prior to performing the polarization analysis. The differences in the three techniques lie in the manner in which determine this transformation. A comparative study of these three techniques using both simulated and real data has shown them to be approximately equal in quality of performance. The fourth technique does not require transformation of the spectral matrix. Rather, it uses the measured spectral matrix and state vectors for a desired wave type to design a polarization detector function in the frequency domain. The design of various detector functions and their application to both simulated and real data will be presented.

Laparoscopic (endoscopic) radical prostatectomy: techniques and results

NASA Astrophysics Data System (ADS)

Nelius, Thomas; de Riese, Werner T. W.; Reiher, Frank; Lindenmeir, Tobias; Filleur, Stephanie; Allhoff, Ernst P.

2005-04-01

Laparoscopic radical prostatectomy (LRP) is a relatively new technique for treating organ-confined prostate cancer. Recent progress of laparoscopic/endoscopic techniques allow to perform these complex oncological procedure. Since the first description of LRP in the early 1990s the technique has undergone significant technical modifications. Two operation routes were mainly used: the transperitoneal LRP and the extraperitoneal endoscopic radical prostatectomy (EERPE). Here we review the surgical techniques of both operation routes, and highlight results, outcome and complications. The transperitoneal LRP and the EERPE can be used successfully and reproducibly, giving results comparable with those from the open retropubic procedure. Despite many advantages, transperitoneal LRP is associated with potential intraperitoneal complications. The technical improvements of the EERPE completely obviates these complications. The available data are encouraging and promising, but long-term oncological results will define the definitive role of these new techniques. We truly believe that minimally invasive surgery in treating localized prostate cancer has a bright future and that these techniques will continue to be developed.

Implementing AORN recommended practices for sterile technique.

PubMed

Kennedy, Lynne

2013-07-01

Using sterile technique helps prevent the surgical environment from becoming contaminated and thus can help reduce the incidence of surgical site infection. The AORN "Recommended practices for sterile technique" provides guidance for setting up, maintaining, and monitoring a sterile field. Topics include the use of surgical attire and personal protective equipment; appropriate selection and evaluation of surgical gowns, gloves, and drape products for each procedure; use of sterile technique to don sterile gowns and gloves; appropriate methods for establishing and monitoring a sterile field; and techniques to ensure that items such as surgical instruments that may be contaminated are not used. Breaks in sterile technique should be corrected immediately unless the actions necessary would endanger the patient. If remedial actions must be delayed, they should be undertaken as soon as possible. Adhering to best practices for sterile technique requires remaining up to date with new approaches and incorporating these into quality initiatives. Copyright © 2013 AORN, Inc. Published by Elsevier Inc. All rights reserved.

Image compression technique

DOEpatents

Fu, C.Y.; Petrich, L.I.

1997-03-25

An image is compressed by identifying edge pixels of the image; creating a filled edge array of pixels each of the pixels in the filled edge array which corresponds to an edge pixel having a value equal to the value of a pixel of the image array selected in response to the edge pixel, and each of the pixels in the filled edge array which does not correspond to an edge pixel having a value which is a weighted average of the values of surrounding pixels in the filled edge array which do correspond to edge pixels; and subtracting the filled edge array from the image array to create a difference array. The edge file and the difference array are then separately compressed and transmitted or stored. The original image is later reconstructed by creating a preliminary array in response to the received edge file, and adding the preliminary array to the received difference array. Filling is accomplished by solving Laplace`s equation using a multi-grid technique. Contour and difference file coding techniques also are described. The techniques can be used in a method for processing a plurality of images by selecting a respective compression approach for each image, compressing each of the images according to the compression approach selected, and transmitting each of the images as compressed, in correspondence with an indication of the approach selected for the image. 16 figs.

40 CFR 142.46 - Alternative treatment techniques.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 22 2010-07-01 2010-07-01 false Alternative treatment techniques. 142... Administrator Under Section 1415(a) of the Act § 142.46 Alternative treatment techniques. The Administrator may... that an alternative treatment technique not included in such requirement is at least as efficient in...

Arthroscopic Latarjet Techniques: Graft and Fixation Positioning Assessed With 2-Dimensional Computed Tomography Is Not Equivalent With Standard Open Technique.

PubMed

Neyton, Lionel; Barth, Johannes; Nourissat, Geoffroy; Métais, Pierre; Boileau, Pascal; Walch, Gilles; Lafosse, Laurent

2018-05-19

To analyze graft and fixation (screw and EndoButton) positioning after the arthroscopic Latarjet technique with 2-dimensional computed tomography (CT) and to compare it with the open technique. We performed a retrospective multicenter study (March 2013 to June 2014). The inclusion criteria included patients with recurrent anterior instability treated with the Latarjet procedure. The exclusion criterion was the absence of a postoperative CT scan. The positions of the hardware, the positions of the grafts in the axial and sagittal planes, and the dispersion of values (variability) were compared. The study included 208 patients (79 treated with open technique, 87 treated with arthroscopic Latarjet technique with screw fixation [arthro-screw], and 42 treated with arthroscopic Latarjet technique with EndoButton fixation [arthro-EndoButton]). The angulation of the screws was different in the open group versus the arthro-screw group (superior, 10.3° ± 0.7° vs 16.9° ± 1.0° [P < .001]; inferior, 10.3° ± 0.8° vs 15.7° ± 0.9° [P < .0001]). The angulation of the EndoButtons was 5.7° ± 0.5°; this was different from that of open inferior screws (P = .003). In the axial plane (level of equator), the arthroscopic techniques resulted in lateral positions (arthro-screw, 1.5 ± 0.3 mm lateral [P < .001]; arthro-EndoButton, 0 ± 0.3 mm lateral [P < .0001]) versus the open technique (0.9 ± 0.2 mm medial). At the level of 25% of the glenoid height, the arthroscopic techniques resulted in lateral positions (arthro-screw, 0.3 ± 0.3 mm lateral [P < .001]); (arthro-EndoButton, 0.7 ± 0.3 mm lateral [P < .0001]) versus the open technique (1.0 ± 0.2 mm medial). Higher variability was observed in the arthro-screw group. In the sagittal plane, the arthro-screw technique resulted in higher positions (55% ± 3% of graft below equator) and the arthro-EndoButton technique resulted in lower positions (82% ± 3%, P < .0001) versus the open technique (71% ± 2%). Variability

New techniques for wound debridement.

PubMed

Madhok, Brijesh M; Vowden, Kathryn; Vowden, Peter

2013-06-01

Debridement is a crucial component of wound management. Traditionally, several types of wound debridement techniques have been used in clinical practice such as autolytic, enzymatic, biodebridement, mechanical, conservative sharp and surgical. Various factors determine the method of choice for debridement for a particular wound such as suitability to the patient, the type of wound, its anatomical location and the extent of debridement required. Recently developed products are beginning to challenge traditional techniques that are currently used in wound bed preparation. The purpose of this review was to critically evaluate the current evidence behind the use of these newer techniques in clinical practice. There is some evidence to suggest that low frequency ultrasound therapy may improve healing rates in patients with venous ulcers and diabetic foot ulcers. Hydrosurgery debridement is quick and precise, but the current evidence is limited and further studies are underway. Debridement using a monofilament polyester fibre pad and plasma-mediated bipolar radiofrequency ablation are both very new techniques. The initial evidence is limited, and further studies are warranted to confirm their role in management of chronic wounds. © 2013 The Authors. International Wound Journal © 2013 John Wiley & Sons Ltd and Medicalhelplines.com Inc.

Measurement of absolute lung volumes by imaging techniques.

PubMed

Clausen, J

1997-10-01

In this paper, the techniques available for estimating total lung capacities from standard chest radiographs in children and infants as well as adults are reviewed. These techniques include manual measurements using ellipsoid and planimetry techniques as well as computerized systems. Techniques are also available for making radiographic lung volume measurements from portable chest radiographs. There are inadequate data in the literature to support recommending one specific technique over another. Though measurements of lung volumes by radiographic, plethysmographic, gas dilution or washout techniques result in remarkably similar mean results when groups of normal subjects are tested, in patients with disease, the results of these different basic measurement techniques can differ significantly. Computed tomographic and magnetic resonance techniques can also be used to measure absolute lung volumes and offer the theoretical advantages that the results in individual subjects are less affected by variances of thoracic shape than are measurements made using conventional chest radiographs.

Ultra-soft magnetic Co-Fe-B-Si-Nb amorphous alloys for high frequency power applications

NASA Astrophysics Data System (ADS)

Ackland, Karl; Masood, Ansar; Kulkarni, Santosh; Stamenov, Plamen

2018-05-01

With the continuous shrinkage of the footprint of inductors and transformers in modern power supplies, higher flux, while still low-loss metallic replacements of traditional ferrite materials are becoming an intriguing alternative. One candidate replacement strategy is based on amorphous CoFeBSi soft-magnetic alloys, in their metallic glass form. Here the structural and magnetic properties of two different families of CoFeBSi-based soft magnetic alloys, prepared by arc-melting and subsequent melt spinning (rapid quenching) are presented, targeting potential applications at effective frequencies of 100 kHz and beyond. The nominal alloy compositions are Co67Fe4B11Si16Mo2 representing commercial Vitrovac and Co72-xFexB28-y (where B includes non-magnetic elements such as Boron, Silicon etc. x varies between 4 and 5 % and y is varied from 0 to 2 %) denoted Alloy #1 and prepared as a possible higher performance alternative, i.e. lower power loss and lower coercivity, to commercial Vitrovac. Room temperature magnetization measurements of the arc-melted alloys reveal that compared to Vitrovac, Alloy #1 already presents a ten-fold decrease in coercivity, with Hc ˜ 1.4 Am-1 and highest figure of merit of (Ms/Hc > 96). Upon melt-spinning the alloys into thin (< 30 μm) ribbons, the alloys are essentially amorphous when analyzed by XRD. Magnetization measurements of the melt-spun ribbons demonstrate that Alloy #1 possesses a coercivity of just 2 Am-1, which represents a significant improvement compared to melt-spun ribbons of Vitrovac (17 Am-1). A set of prototype transformers of approximately 10 turns of Alloy #1 ribbon exhibits systematically Hc < 10 Am-1 at 100 kHz, without a noticeable decrease in coupled flux and saturation.

Alternative Assessment Techniques.

ERIC Educational Resources Information Center

Lowenthal, Barbara

1988-01-01

Maintaining the precision necessary for administering norm referenced tests can be a problem for the special education teacher who is trained to assist the student. Criterion-referenced tests, observations, and interviews are presented as effective alternative assessment techniques. (JDD)

The Technique of Special Effects in Television.

ERIC Educational Resources Information Center

Wilkie, Bernard

Television, with its special need for movement and continuous shooting, often demands different special effects techniques from those used in films. This book covers the techniques used to create special effects for television which meet these requirements and which also require less time and money than many film techniques. Included are…

The Random-Map Technique: Enhancing Mind-Mapping with a Conceptual Combination Technique to Foster Creative Potential

ERIC Educational Resources Information Center

Malycha, Charlotte P.; Maier, Günter W.

2017-01-01

Although creativity techniques are highly recommended in working environments, their effects have been scarcely investigated. Two cognitive processes are often considered to foster creative potential and are, therefore, taken as a basis for creativity techniques: knowledge activation and conceptual combination. In this study, both processes were…

[Application of three-dimensional printing technique in orthopaedics].

PubMed

Luo, Qiang; Lau, Tak Wing; Fang, Xinshuo; Leung, Frankie

2014-03-01

To review the current progress of three-dimensional (3-D) printing technique in the clinical practice, its limitations and prospects. The recent publications associated with the clinical application of 3-D printing technique in the field of surgery, especially in orthopaedics were extensively reviewed. Currently, 3-D printing technique has been applied in orthopaedic surgery to aid diagnosis, make operative plans, and produce personalized prosthesis or implants. 3-D printing technique is a promising technique in clinical application.

Simulations of motor unit number estimation techniques

NASA Astrophysics Data System (ADS)

Major, Lora A.; Jones, Kelvin E.

2005-06-01

Motor unit number estimation (MUNE) is an electrodiagnostic procedure used to evaluate the number of motor axons connected to a muscle. All MUNE techniques rely on assumptions that must be fulfilled to produce a valid estimate. As there is no gold standard to compare the MUNE techniques against, we have developed a model of the relevant neuromuscular physiology and have used this model to simulate various MUNE techniques. The model allows for a quantitative analysis of candidate MUNE techniques that will hopefully contribute to consensus regarding a standard procedure for performing MUNE.

Comparison of Gutta Percha Filling Techniques. Part 2. Three Chloroform-Gutta Percha Filling Techniques.

DTIC Science & Technology

1980-06-01

in evaluators and the evaluation method. Also in Goldman’s study reagents, nitric acid and sodium hypochlorite , were used in retrieving the gutta...Inlo Di-5r7W~f~ IU* Report) DTIC illE LECTE f_ IS. KEY WORDS (Conthue on revere* side It necessay and Identify by block numbei) -. , endodontics ...TECHNIQUES. PART 2: THREE CHLOROFORM-GUTTA PERCHA FILLING TECHNIQUES M. Wong, DDS Resident, Endodontics Dept. of Dentistry - PO Box 59 Madigan Army Medical

[The stamp technique for direct composite restoration].

PubMed

Perrin, Philippe; Zimmerli, Brigitte; Jacky, Daniel; Lussi, Adrian; Helbling, Christoph; Ramseyer, Simon

2013-01-01

The indications for direct resin composite restorations are nowadays extended due to the development of modern resin materials with improved material properties. However, there are still some difficulties regarding handling of resin composite material, especially in large restorations. The reconstruction of a functional and individual occlusion is difficult to achieve with direct application techniques. The aim of the present publication was to introduce a new "stamp"-technique for placing large composite restorations. The procedure of this "stamp"-technique is presented by three typical indications: large single-tooth restoration, occlusal rehabilitation of a compromised occlusal surface due to erosions and direct fibre-reinforced fixed partial denture. A step-by-step description of the technique and clinical figures illustrates the method. Large single-tooth restorations can be built-up with individual, two- piece silicone stamps. Large occlusal abrasive and/or erosive defects can be restored by copying the wax-up from the dental technician using the "stamp"-technique. Even fiber-reinforced resin-bonded fixed partial dentures can be formed with this intraoral technique with more precision and within a shorter treatment time. The presented "stamp"-technique facilitates the placement of large restoration with composite and can be recommended for the clinical use.

A theoretical study of perovskite CsXCl3 (X=Pb, Cd) within first principles calculations

NASA Astrophysics Data System (ADS)

Ilyas, Bahaa M.; Elias, Badal H.

2017-04-01

The structural, elastic, electronic, optical acoustic and thermodynamic properties of the cubic perovskite CsPbCl3 and CsCdCl3 unit cell, were studied using an ultra-soft pseudopotential plane wave, the Trouiller-Martins-Functional was utilized to perform these calculations. The study was implemented within both the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). the Generalized Gradient Approximation (GGA) scheme proposed by van Leeuwen-Baerends which is the same as the Perdew-Wang 92 functional have been carried out to preform our calculations. As for the Local Density Approximation (LDA) the Teter-Pade parametrization (4/93) was implemented which is the same as Perdew-Wang that in its turn reproduces the Ceperley-Alder-Functional. The computed GGA/LDA-lattice parameter for both CsCdCl3 and CsPbCl3 is in an exquisite agreement with the experimental and theoretical results. The energy band structure shows that CsCdCl3 is Γ-R indirect band gap insulator, while CsPbCl3 is an insulator with a direct band gap Γ-Γ separating the valence bands from the conduction bands, which shows metallic nature after pressure 30 GPa. A hybridization exists between Pb-p states and Cl-p states for CsPbCl3, and Cd-p states and Cs-p states for the CsCdCl3 in the valence bonding region. Optimization of both cell shape (geometry) volume were investigated as pressure of 0-20 GPa and 0-40 GPa for the CsCdCl3 and CsPbCl3 respectively. The Pressure dependence of cubic perovskite elastic constants, Young modulus, bulk and shear moduli, Lame's constants, elastic anisotropy factor, elastic wave velocities, phonon dispersion, Debye temperature and the density of states of CsXCl3 (X=Pb, Cd) were theoretically calculated and compared with the other available theoretical results. The above elastic constants reveal the fact that both compounds are stable and show nature of ductility. For the optical properties, both the static refractive index and dielectric

Ultrasound elastography: principles, techniques, and clinical applications.

PubMed

Dewall, Ryan J

2013-01-01

Ultrasound elastography is an emerging set of imaging modalities used to image tissue elasticity and are often referred to as virtual palpation. These techniques have proven effective in detecting and assessing many different pathologies, because tissue mechanical changes often correlate with tissue pathological changes. This article reviews the principles of ultrasound elastography, many of the ultrasound-based techniques, and popular clinical applications. Originally, elastography was a technique that imaged tissue strain by comparing pre- and postcompression ultrasound images. However, new techniques have been developed that use different excitation methods such as external vibration or acoustic radiation force. Some techniques track transient phenomena such as shear waves to quantitatively measure tissue elasticity. Clinical use of elastography is increasing, with applications including lesion detection and classification, fibrosis staging, treatment monitoring, vascular imaging, and musculoskeletal applications.

Test techniques for evaluating flight displays

NASA Technical Reports Server (NTRS)

Haworth, Loran A.; Newman, Richard L.

1993-01-01

The rapid development of graphics technology allows for greater flexibility in aircraft displays, but display evaluation techniques have not kept pace. Historically, display evaluation has been based on subjective opinion and not on the actual aircraft/pilot performance. Existing electronic display specifications and evaluation techniques are reviewed. A display rating technique analogous to handling qualities ratings was developed and is recommended for future evaluations. The choice of evaluation pilots is also discussed and the use of a limited number of trained evaluators is recommended over the use of a large number of operational pilots.

Matrix Perturbation Techniques in Structural Dynamics

NASA Technical Reports Server (NTRS)

Caughey, T. K.

1973-01-01

Matrix perturbation are developed techniques which can be used in the dynamical analysis of structures where the range of numerical values in the matrices extreme or where the nature of the damping matrix requires that complex valued eigenvalues and eigenvectors be used. The techniques can be advantageously used in a variety of fields such as earthquake engineering, ocean engineering, aerospace engineering and other fields concerned with the dynamical analysis of large complex structures or systems of second order differential equations. A number of simple examples are included to illustrate the techniques.

Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

NASA Astrophysics Data System (ADS)

Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

1999-05-01

In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

A Technique for Machine-Aided Indexing

ERIC Educational Resources Information Center

Klingbiel, Paul H.

1973-01-01

The technique for machine-aided indexing developed at the Defense Documentation Center (DDC) is illustrated on a randomly chosen abstract. Additional text is provided in coded form so that the reader can more fully explore this technique. (2 references) (Author)

Built-in-Test Verification Techniques

DTIC Science & Technology

1987-02-01

report documents the results of the effort for the Rome Air Development Center Contract F30602-84-C-0021, BIT Verification Techniques. The work was...Richard Spillman of Sp.,llman Research Associates. The principal investigators were Mike Partridge and subsequently Jeffrey Albert. The contract was...two your effort to develop techniques for Built-In Test (BIT) verification. The objective of the contract was to develop specifications and technical

Fault isolation techniques

NASA Technical Reports Server (NTRS)

Dumas, A.

1981-01-01

Three major areas that are considered in the development of an overall maintenance scheme of computer equipment are described. The areas of concern related to fault isolation techniques are: the programmer (or user), company and its policies, and the manufacturer of the equipment.

Network acceleration techniques

NASA Technical Reports Server (NTRS)

Crowley, Patricia (Inventor); Maccabe, Arthur Barney (Inventor); Awrach, James Michael (Inventor)

2012-01-01

Splintered offloading techniques with receive batch processing are described for network acceleration. Such techniques offload specific functionality to a NIC while maintaining the bulk of the protocol processing in the host operating system ("OS"). The resulting protocol implementation allows the application to bypass the protocol processing of the received data. Such can be accomplished this by moving data from the NIC directly to the application through direct memory access ("DMA") and batch processing the receive headers in the host OS when the host OS is interrupted to perform other work. Batch processing receive headers allows the data path to be separated from the control path. Unlike operating system bypass, however, the operating system still fully manages the network resource and has relevant feedback about traffic and flows. Embodiments of the present disclosure can therefore address the challenges of networks with extreme bandwidth delay products (BWDP).

Bone tissue engineering scaffolding: computer-aided scaffolding techniques.

PubMed

Thavornyutikarn, Boonlom; Chantarapanich, Nattapon; Sitthiseripratip, Kriskrai; Thouas, George A; Chen, Qizhi

Tissue engineering is essentially a technique for imitating nature. Natural tissues consist of three components: cells, signalling systems (e.g. growth factors) and extracellular matrix (ECM). The ECM forms a scaffold for its cells. Hence, the engineered tissue construct is an artificial scaffold populated with living cells and signalling molecules. A huge effort has been invested in bone tissue engineering, in which a highly porous scaffold plays a critical role in guiding bone and vascular tissue growth and regeneration in three dimensions. In the last two decades, numerous scaffolding techniques have been developed to fabricate highly interconnective, porous scaffolds for bone tissue engineering applications. This review provides an update on the progress of foaming technology of biomaterials, with a special attention being focused on computer-aided manufacturing (Andrade et al. 2002) techniques. This article starts with a brief introduction of tissue engineering (Bone tissue engineering and scaffolds) and scaffolding materials (Biomaterials used in bone tissue engineering). After a brief reviews on conventional scaffolding techniques (Conventional scaffolding techniques), a number of CAM techniques are reviewed in great detail. For each technique, the structure and mechanical integrity of fabricated scaffolds are discussed in detail. Finally, the advantaged and disadvantage of these techniques are compared (Comparison of scaffolding techniques) and summarised (Summary).

A study of FM threshold extension techniques

NASA Technical Reports Server (NTRS)

Arndt, G. D.; Loch, F. J.

1972-01-01

The characteristics of three postdetection threshold extension techniques are evaluated with respect to the ability of such techniques to improve the performance of a phase lock loop demodulator. These techniques include impulse-noise elimination, signal correlation for the detection of impulse noise, and delta modulation signal processing. Experimental results from signal to noise ratio data and bit error rate data indicate that a 2- to 3-decibel threshold extension is readily achievable by using the various techniques. This threshold improvement is in addition to the threshold extension that is usually achieved through the use of a phase lock loop demodulator.

Advanced Millimeter-Wave Security Portal Imaging Techniques

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

Sheen, David M.; Bernacki, Bruce E.; McMakin, Douglas L.

2012-04-01

Millimeter-wave imaging is rapidly gaining acceptance for passenger screening at airports and other secured facilities. This paper details a number of techniques developed over the last several years including novel image reconstruction and display techniques, polarimetric imaging techniques, array switching schemes, as well as high frequency high bandwidth techniques. Implementation of some of these methods will increase the cost and complexity of the mm-wave security portal imaging systems. RF photonic methods may provide new solutions to the design and development of the sequentially switched linear mm-wave arrays that are the key element in the mm-wave portal imaging systems.

Optical rangefinding applications using communications modulation technique

NASA Astrophysics Data System (ADS)

Caplan, William D.; Morcom, Christopher John

2010-10-01

A novel range detection technique combines optical pulse modulation patterns with signal cross-correlation to produce an accurate range estimate from low power signals. The cross-correlation peak is analyzed by a post-processing algorithm such that the phase delay is proportional to the range to target. This technique produces a stable range estimate from noisy signals. The advantage is higher accuracy obtained with relatively low optical power transmitted. The technique is useful for low cost, low power and low mass sensors suitable for tactical use. The signal coding technique allows applications including IFF and battlefield identification systems.

Cell-Detection Technique for Automated Patch Clamping

NASA Technical Reports Server (NTRS)

McDowell, Mark; Gray, Elizabeth

2008-01-01

A unique and customizable machinevision and image-data-processing technique has been developed for use in automated identification of cells that are optimal for patch clamping. [Patch clamping (in which patch electrodes are pressed against cell membranes) is an electrophysiological technique widely applied for the study of ion channels, and of membrane proteins that regulate the flow of ions across the membranes. Patch clamping is used in many biological research fields such as neurobiology, pharmacology, and molecular biology.] While there exist several hardware techniques for automated patch clamping of cells, very few of those techniques incorporate machine vision for locating cells that are ideal subjects for patch clamping. In contrast, the present technique is embodied in a machine-vision algorithm that, in practical application, enables the user to identify good and bad cells for patch clamping in an image captured by a charge-coupled-device (CCD) camera attached to a microscope, within a processing time of one second. Hence, the present technique can save time, thereby increasing efficiency and reducing cost. The present technique involves the utilization of cell-feature metrics to accurately make decisions on the degree to which individual cells are "good" or "bad" candidates for patch clamping. These metrics include position coordinates (x,y) in the image plane, major-axis length, minor-axis length, area, elongation, roundness, smoothness, angle of orientation, and degree of inclusion in the field of view. The present technique does not require any special hardware beyond commercially available, off-the-shelf patch-clamping hardware: A standard patchclamping microscope system with an attached CCD camera, a personal computer with an imagedata- processing board, and some experience in utilizing imagedata- processing software are all that are needed. A cell image is first captured by the microscope CCD camera and image-data-processing board, then the image

Whole cell entrapment techniques.

PubMed

Trelles, Jorge A; Rivero, Cintia W

2013-01-01

Microbial whole cells are efficient, ecological, and low-cost catalysts that have been successfully applied in the pharmaceutical, environmental, and alimentary industries, among others. Microorganism immobilization is a good way to carry out the bioprocess under preparative conditions. The main advantages of this methodology lie in their high operational stability, easy upstream separation and bioprocess scale-up feasibility. Cell entrapment is the most widely used technique for whole cell immobilization. This technique-in which the cells are included within a rigid network-is porous enough to allow the diffusion of substrates and products, protects the selected microorganism from the reaction medium, and has high immobilization efficiency (100 % in most cases).

Schlieren technique in soap film flows

NASA Astrophysics Data System (ADS)

Auliel, M. I.; Hebrero, F. Castro; Sosa, R.; Artana, G.

2017-05-01

We propose the use of the Schlieren technique as a tool to analyse the flows in soap film tunnels. The technique enables to visualize perturbations of the film produced by the interposition of an object in the flow. The variations of intensity of the image are produced as a consequence of the deviations of the light beam traversing the deformed surfaces of the film. The quality of the Schlieren image is compared to images produced by the conventional interferometric technique. The analysis of Schlieren images of a cylinder wake flow indicates that this technique enables an easy visualization of vortex centers. Post-processing of series of two successive images of a grid turbulent flow with a dense motion estimator is used to derive the velocity fields. The results obtained with this self-seeded flow show good agreement with the statistical properties of the 2D turbulent flows reported on the literature.

Uranium Detection - Technique Validation Report

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

Colletti, Lisa Michelle; Garduno, Katherine; Lujan, Elmer J.

As a LANL activity for DOE/NNSA in support of SHINE Medical Technologies™ ‘Accelerator Technology’ we have been investigating the application of UV-vis spectroscopy for uranium analysis in solution. While the technique has been developed specifically for sulfate solutions, the proposed SHINE target solutions, it can be adapted to a range of different solution matrixes. The FY15 work scope incorporated technical development that would improve accuracy, specificity, linearity & range, precision & ruggedness, and comparative analysis. Significant progress was achieved throughout FY 15 addressing these technical challenges, as is summarized in this report. In addition, comparative analysis of unknown samples usingmore » the Davies-Gray titration technique highlighted the importance of controlling temperature during analysis (impacting both technique accuracy and linearity/range). To fully understand the impact of temperature, additional experimentation and data analyses were performed during FY16. The results from this FY15/FY16 work were presented in a detailed presentation, LA-UR-16-21310, and an update of this presentation is included with this short report summarizing the key findings. The technique is based on analysis of the most intense U(VI) absorbance band in the visible region of the uranium spectra in 1 M H 2SO 4, at λ max = 419.5 nm.« less

History of the Buttonhole Technique.

PubMed

Misra, Madhukar

2015-01-01

The constant side method of access cannulation in hemodialysis, popularly known as the 'buttonhole' method, has an interesting history. Dr. Zbylut J. Twardowski, a Polish nephrologist, discovered this technique by pure serendipity in 1972. A patient with a complicated vascular access history and limited options for cannulation was repeatedly 'stuck' at the same sites by a nurse. Soon it was noticed that the cannulation at the same spot became easier with time. Since the needles were being reused, the sharpness of the needles decreased with time and the bluntness of the needle seemed to minimize the damage to the cannulation tract (another serendipity!). This method soon became popular among patients, and many patients started using this technique. This chapter traces the invention of this technique and its subsequent development following Dr. Twardowski's emigration to the USA. © 2015 S. Karger AG, Basel.

New Teaching Techniques.

ERIC Educational Resources Information Center

Health Education (Washington D.C.), 1985

1985-01-01

Health educators have consistently shown creativity in using innovative teaching techniques. Three articles from the past discuss "new" teaching methods: (1) "A Radio Project Teaches Your Class" (Miller); (2) "An Activity Program in Alcohol Education" (Breg); and (3) "Teaching Health Through Pictures" (Haviland). (CB)

Laser techniques in conservation in Europe

NASA Astrophysics Data System (ADS)

Salimbeni, Renzo

2005-06-01

The state of the art of laser techniques employed in conservation of cultural heritage is continuously growing in Europe. Many research projects organised at the European level have contributed to this achievement, being complementary to the development carried out at national level. The COST Action G7 is playing its unique role since the year 2000 in promoting the experimentation, comparing the experiences and disseminating best practices. This role has been particularly effective for monitoring of the results of many short-term research projects completed along the G7 Action lifetime. After that several laser cleaning techniques have been followed and evaluated it appears now clear an evolution of the systems, a specialization of the cleaning task, the achievement of side-effect free procedures. The validation of these advanced cleaning techniques has been extensive and diffused in many European countries, especially for stone and metals. Laser-based diagnostics have also specialised their tasks toward material analysis, defects detection and multidimensional documentation. Laser and optical methods successfully monitor deterioration effects. In many European countries interdisciplinary networks are managing the experimentation of these techniques giving them a sound scientific approach, but also a technology transfer to end-users. So doing the appreciation for these techniques is growing in all the conservation institutions involved at national level, disseminating a positive evaluation about the benefits provided by laser techniques in conservation. Several laser systems became products for the activity of professional restorers and their increasing sales demonstrate a growing utilisation throughout all Europe.

Aerospace management techniques: Commercial and governmental applications

NASA Technical Reports Server (NTRS)

Milliken, J. G.; Morrison, E. J.

1971-01-01

A guidebook for managers and administrators is presented as a source of useful information on new management methods in business, industry, and government. The major topics discussed include: actual and potential applications of aerospace management techniques to commercial and governmental organizations; aerospace management techniques and their use within the aerospace sector; and the aerospace sector's application of innovative management techniques.

Turbine Engine Flowpath Averaging Techniques

DTIC Science & Technology

1980-10-01

u~%x AEDC- TMR- 8 I-G 1 • R. P TURBINE ENGINE FLOWPATH AVERAGING TECHNIQUES T. W. Skiles ARO, Inc. October 1980 Final Report for Period...COVERED 00-01-1980 to 00-10-1980 4. TITLE AND SUBTITLE Turbine Engine Flowpath Averaging Techniques 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c...property for gas turbine engines were investigated. The investigation consisted of a literature review and review of turbine engine current flowpath

Relaxation Techniques.

DTIC Science & Technology

1985-04-01

Colonel Robert Fowler for sponsoring this project, Major Richard Hartson for diligently editing each draft and the men of ACSC Seminar A-li ( Mix 1...and AWC Seminar 15 ( Mix 1) for encouraging the author to introduce relaxation techniques to other military officers through this videotape. Special...anytime and without having to stop what you’re doing. The individuals were usually surprised at how easily deep breathing initiated a feeling of

Developments in caesarean section techniques: a review.

PubMed

Uzoigwe, S A; Jeremiah, I

2006-01-01

Caesarean section is the most common surgical procedure performed on women world-wide. It is recommended when vaginal delivery might pose a risk to the mother or baby. This review examines the history and developments in caesarean section techniques over the years as well as the difficulties that may be encountered in each stage in our environment. A review of relevant literature was conducted using Pubmed and e-medicine websites for computer search. The following keywords were used: history, development, techniques and caesarean section. Relevant review articles, Cochrane database and chapters in text books were also used to extract information. Though practiced since ancient times, the history of caesarean section remains shrouded in myths as no document describing its indication and techniques is still available. Ancient medical writers like Galen, Hippocrates and Soranus made no mention of the procedure. However, the evidence that it was performed arose from legal texts. The development in its technique was gradual over many years. The development of caesarean section technique occurred with the withdrawal of surgeries from the stronghold of religion in Renaissance time. Operative techniques vary and this has continued to improve through many years of trial and error.

Psychodrama Techniques for Inservice Teacher Training

ERIC Educational Resources Information Center

Kohut, Sylvester, Jr.

1976-01-01

By using psychodrama techniques in inservice programming, improvement in communication among members of the school community occurs. With modification the psychodrama approach can be used with inservice teachers and administrators to improve self-realization and communication. A program using psychodrama techniques is described in the article.…

Techniques For Focusing In Zone Electrophoresis

NASA Technical Reports Server (NTRS)

Sharnez, Rizwan; Twitty, Garland E.; Sammons, David W.

1994-01-01

In two techniques for focusing in zone electrophoresis, force of applied electrical field in each charged particle balanced by restoring force of electro-osmosis. Two techniques: velocity-gradient focusing (VGF), suitable for rectangular electrophoresis chambers; and field-gradient focusing (FGF), suitable for step-shaped electrophoresis chambers.

Eddy current technique for predicting burst pressure

DOEpatents

Petri, Mark C.; Kupperman, David S.; Morman, James A.; Reifman, Jaques; Wei, Thomas Y. C.

2003-01-01

A signal processing technique which correlates eddy current inspection data from a tube having a critical tubing defect with a range of predicted burst pressures for the tube is provided. The method can directly correlate the raw eddy current inspection data representing the critical tubing defect with the range of burst pressures using a regression technique, preferably an artificial neural network. Alternatively, the technique deconvolves the raw eddy current inspection data into a set of undistorted signals, each of which represents a separate defect of the tube. The undistorted defect signal which represents the critical tubing defect is related to a range of burst pressures utilizing a regression technique.

Computer-assisted techniques to evaluate fringe patterns

NASA Astrophysics Data System (ADS)

Sciammarella, Cesar A.; Bhat, Gopalakrishna K.

1992-01-01

Strain measurement using interferometry requires an efficient way to extract the desired information from interferometric fringes. Availability of digital image processing systems makes it possible to use digital techniques for the analysis of fringes. In the past, there have been several developments in the area of one dimensional and two dimensional fringe analysis techniques, including the carrier fringe method (spatial heterodyning) and the phase stepping (quasi-heterodyning) technique. This paper presents some new developments in the area of two dimensional fringe analysis, including a phase stepping technique supplemented by the carrier fringe method and a two dimensional Fourier transform method to obtain the strain directly from the discontinuous phase contour map.

Experimental Techniques for Thermodynamic Measurements of Ceramics

NASA Technical Reports Server (NTRS)

Jacobson, Nathan S.; Putnam, Robert L.; Navrotsky, Alexandra

1999-01-01

Experimental techniques for thermodynamic measurements on ceramic materials are reviewed. For total molar quantities, calorimetry is used. Total enthalpies are determined with combustion calorimetry or solution calorimetry. Heat capacities and entropies are determined with drop calorimetry, differential thermal methods, and adiabatic calorimetry . Three major techniques for determining partial molar quantities are discussed. These are gas equilibration techniques, Knudsen cell methods, and electrochemical techniques. Throughout this report, issues unique to ceramics are emphasized. Ceramic materials encompass a wide range of stabilities and this must be considered. In general data at high temperatures is required and the need for inert container materials presents a particular challenge.

Scaling Techniques for Combustion Device Random Vibration Predictions

NASA Technical Reports Server (NTRS)

Kenny, R. J.; Ferebee, R. C.; Duvall, L. D.

2016-01-01

This work presents compares scaling techniques that can be used for prediction of combustion device component random vibration levels with excitation due to the internal combustion dynamics. Acceleration and unsteady dynamic pressure data from multiple component test programs are compared and normalized per the two scaling approaches reviewed. Two scaling technique are reviewed and compared against the collected component test data. The first technique is an existing approach developed by Barrett, and the second technique is an updated approach new to this work. Results from utilizing both techniques are presented and recommendations about future component random vibration prediction approaches are given.

Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory

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

Lin, Lin; Shao, Sihong; E, Weinan

2012-11-06

We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing iterative techniques for solving the Kohn-Sham systems cannot be efficiently applied to solve the DKS systems. The key component of our method is a novel filtering step (F) which acts as a preconditioner in the framework of the locally optimal block preconditioned conjugate gradient (LOBPCG) method. The resulting method, dubbed the LOBPCG-F method, is able to compute the desired eigenvalues and eigenvectors in the positive energy band without computing any state in the negative energy band. The LOBPCG-F method introduces mild extra cost compared to the standard LOBPCG method and can be easily implemented. We demonstrate our method in the pseudopotential framework with a planewave basis set which naturally satisfies the kinetic balance prescription. Numerical results for Ptmore » $$_{2}$$, Au$$_{2}$$, TlF, and Bi$$_{2}$$Se$$_{3}$$ indicate that the LOBPCG-F method is a robust and efficient method for investigating the relativistic effect in systems containing heavy elements.« less

Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys

NASA Astrophysics Data System (ADS)

Al, Selgin; Arikan, Nihat; Demir, Süleyman; Iyigör, Ahmet

2018-02-01

The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). Computed lattice constants, bulk modulus and elastic constants were compared. Rh2YAl exhibited higher ability to resist volume change than Rh2FeAl. The elastic constants, shear modulus, Young modulus, Poisson's ratio, B/G ratio electronic band structure, total and partial density of states, and total magnetic moment of alloys were also presented. Rh2FeAl showed spin up and spin down states whereas Rh2YAl showed none due to being non-magnetic. The calculated total densities of states for both materials suggest that both alloys are metallic in nature. Full phonon spectra of Rh2FeAl and Rh2YA1 alloys in the L21 phase were collected using the ab-initio linear response method. The obtained phonon frequencies were in the positive region indicating that both alloys are dynamically stable.

NASA standard: Trend analysis techniques

NASA Technical Reports Server (NTRS)

1990-01-01

Descriptive and analytical techniques for NASA trend analysis applications are presented in this standard. Trend analysis is applicable in all organizational elements of NASA connected with, or supporting, developmental/operational programs. This document should be consulted for any data analysis activity requiring the identification or interpretation of trends. Trend analysis is neither a precise term nor a circumscribed methodology: it generally connotes quantitative analysis of time-series data. For NASA activities, the appropriate and applicable techniques include descriptive and graphical statistics, and the fitting or modeling of data by linear, quadratic, and exponential models. Usually, but not always, the data is time-series in nature. Concepts such as autocorrelation and techniques such as Box-Jenkins time-series analysis would only rarely apply and are not included in this document. The basic ideas needed for qualitative and quantitative assessment of trends along with relevant examples are presented.

Reliability techniques for computer executive programs

NASA Technical Reports Server (NTRS)

1972-01-01

Computer techniques for increasing the stability and reliability of executive and supervisory systems were studied. Program segmentation characteristics are discussed along with a validation system which is designed to retain the natural top down outlook in coding. An analysis of redundancy techniques and roll back procedures is included.

Section summary: Integration of monitoring techniques

Treesearch

Yoshiyuki Kiyono; Rick Turner

2013-01-01

Techniques for monitoring deforestation and associated changes to forest carbon stocks are widespread and well published. In contrast, techniques for monitoring forest degradation are relatively untested in developing countries despite their inclusion in UNFCCC REDD+ negotiations. In the Mekong countries, forest degradation may contribute a substantial portion of the...

Use Management Techniques in Office Practice

ERIC Educational Resources Information Center

Holehan, E. Lee

1977-01-01

Notes that authenticity can be added to student work projects in an office practice class by having the teacher assume the role of the office manager or supervisor and putting office management techniques into practice. Ways in which such techniques may be infused into classes are examined. (TA)

On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

NASA Astrophysics Data System (ADS)

Turi, László

2016-04-01

We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

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

Turi, László, E-mail: turi@chem.elte.hu

2016-04-21

We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions withmore » n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.« less

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

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

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

Super-soliton dust-acoustic waves in four-component dusty plasma using non-extensive electrons and ions distributions

NASA Astrophysics Data System (ADS)

El-Wakil, S. A.; Abulwafa, Essam M.; Elhanbaly, Atalla A.

2017-07-01

Based on Sagdeev pseudo-potential and phase-portrait, the dynamics of four-component dust plasma with non-extensively distributed electrons and ions are investigated. Three distinct types of nonlinear waves, namely, soliton, double layer, and super-soliton, have been found. The basic features of such waves are high sensitivity to Mach number, non-extensive parameter, and dust temperature ratio. It is found that the multi-component plasma is a necessary condition for super-soliton's existence, having a wider amplitude and a larger width than the regular soliton. Super-solitons may also exist when the Sagdeev pseudo-potential curves admit at least four extrema and two roots. In our multi-component plasma system, the super-solitons can be found by increasing the Mach number and the non-extensive parameter beyond those of double-layers. On the contrary, the super-soliton can be produced by decreasing the dust temperature ratio. The conditions of the onset of such nonlinear waves and its merging to regular solitons have been studied. This work shows that the obtained nonlinear waves are found to exist only in the super-sonic Mach number regime. The obtained results may be of wide relevance in the field of space plasma and may also be helpful to better understand the nonlinear fluctuations in the Auroral-zone of the Earth's magnetosphere.

Analytical Electrochemistry: Methodology and Applications of Dynamic Techniques.

ERIC Educational Resources Information Center

Heineman, William R.; Kissinger, Peter T.

1980-01-01

Reports developments involving the experimental aspects of finite and current analytical electrochemistry including electrode materials (97 cited references), hydrodynamic techniques (56), spectroelectrochemistry (62), stripping voltammetry (70), voltammetric techniques (27), polarographic techniques (59), and miscellany (12). (CS)

Techniques for cesarean section.

PubMed

Hofmeyr, Justus G; Novikova, Natalia; Mathai, Matthews; Shah, Archana

2009-11-01

The effects of complete methods of cesarean section (CS) were compared. Metaanalysis of randomized controlled trials of intention to perform CS using different techniques was carried out. Joel-Cohen-based CS compared with Pfannenstiel CS was associated with reduced blood loss, operating time, time to oral intake, fever, duration of postoperative pain, analgesic injections, and time from skin incision to birth of the baby. Misgav-Ladach compared with the traditional method was associated with reduced blood loss, operating time, time to mobilization, and length of postoperative stay for the mother. Joel-Cohen-based methods have advantages compared with Pfannenstiel and traditional (lower midline) CS techniques. However, these trials do not provide information on serious and long-term outcomes.

[Molecular techniques in mycology].

PubMed

Rodríguez-Tudela, Juan Luis; Cuesta, Isabel; Gómez-López, Alicia; Alastruey-Izquierdo, Ana; Bernal-Martínez, Leticia; Cuenca-Estrella, Manuel

2008-11-01

An increasing number of molecular techniques for the diagnosis of fungal infections have been developed in the last few years, due to the growing prevalence of mycoses and the length of time required for diagnosis when classical microbiological methods are used. These methods are designed to resolve the following aspects of mycological diagnosis: a) Identification of fungi to species level by means of sequencing relevant taxonomic targets; b) early clinical diagnosis of invasive fungal infections; c) detection of molecular mechanisms of resistance to antifungal agents; and d) molecular typing of fungi. Currently, these methods are restricted to highly developed laboratories. However, some of these techniques will probably be available in daily clinical practice in the near future.

Flexible single-incision surgery: a fusion technique.

PubMed

Noguera, José F; Dolz, Carlos; Cuadrado, Angel; Olea, José; García, Juan

2013-06-01

The development of natural orifice transluminal endoscopic surgery has led to other techniques, such as single-incision surgery. The use of the flexible endoscope for single-incision surgery paves the way for further refinement of both surgical methods. To describe a new, single-incision surgical technique, namely, flexible single-incision surgery. Assessment of the safety and effectiveness of endoscopic cholecystectomy in a series of 30 patients. This technique consists of a single umbilical incision through which a flexible endoscope is introduced and consists of 2 parallel entry ports that provide access to nonarticulated laparoscopic instruments. The technique was applied in all patients for whom it was prescribed. No general or surgical wound complications were noted. Surgical time was no longer than usual for single-port surgery. Flexible single-incision surgery is a new single-site surgical technique offering the same level of patient safety, with additional advantages for the surgeon at minimal cost.

Chromatographic Techniques for Rare Earth Elements Analysis

NASA Astrophysics Data System (ADS)

Chen, Beibei; He, Man; Zhang, Huashan; Jiang, Zucheng; Hu, Bin

2017-04-01

The present capability of rare earth element (REE) analysis has been achieved by the development of two instrumental techniques. The efficiency of spectroscopic methods was extraordinarily improved for the detection and determination of REE traces in various materials. On the other hand, the determination of REEs very often depends on the preconcentration and separation of REEs, and chromatographic techniques are very powerful tools for the separation of REEs. By coupling with sensitive detectors, many ambitious analytical tasks can be fulfilled. Liquid chromatography is the most widely used technique. Different combinations of stationary phases and mobile phases could be used in ion exchange chromatography, ion chromatography, ion-pair reverse-phase chromatography and some other techniques. The application of gas chromatography is limited because only volatile compounds of REEs can be separated. Thin-layer and paper chromatography are techniques that cannot be directly coupled with suitable detectors, which limit their applications. For special demands, separations can be performed by capillary electrophoresis, which has very high separation efficiency.

A simple technique for laparoscopic gastrostomy.

PubMed

Murphy, C; Rosemurgy, A S; Albrink, M H; Carey, L C

1992-05-01

While endoscopically placed gastrostomy tubes are routinely simple, they are not always feasible. Endoscopic technique also does not uniformly secure the tube to the abdominal wall, which presents possible complications, including leakage, accidental early tube removal, intraperitoneal catheter migration and necrosis of the stomach or abdominal wall because of excessive traction. Presented herein is a technique that is rapid, simple and eliminates some of these potential complications. The technique is easily combined with other operative procedures, such as tracheostomy, is done under direct vision, can be performed quickly with intravenous sedation and local anesthetic and is a safe method of tube placement for enteral feeding or gastric decompression.

Innovative application of virtual display technique in virtual museum

NASA Astrophysics Data System (ADS)

Zhang, Jiankang

2017-09-01

Virtual museum refers to display and simulate the functions of real museum on the Internet in the form of 3 Dimensions virtual reality by applying interactive programs. Based on Virtual Reality Modeling Language, virtual museum building and its effective interaction with the offline museum lie in making full use of 3 Dimensions panorama technique, virtual reality technique and augmented reality technique, and innovatively taking advantages of dynamic environment modeling technique, real-time 3 Dimensions graphics generating technique, system integration technique and other key virtual reality techniques to make sure the overall design of virtual museum.3 Dimensions panorama technique, also known as panoramic photography or virtual reality, is a technique based on static images of the reality. Virtual reality technique is a kind of computer simulation system which can create and experience the interactive 3 Dimensions dynamic visual world. Augmented reality, also known as mixed reality, is a technique which simulates and mixes the information (visual, sound, taste, touch, etc.) that is difficult for human to experience in reality. These technologies make virtual museum come true. It will not only bring better experience and convenience to the public, but also be conducive to improve the influence and cultural functions of the real museum.

Chromatic changes to artificial irises produced using different techniques

NASA Astrophysics Data System (ADS)

Bannwart, Lisiane Cristina; Goiato, Marcelo Coelho; dos Santos, Daniela Micheline; Moreno, Amália; Pesqueira, Aldiéris Alves; Haddad, Marcela Filié; Andreotti, Agda Marobo; de Medeiros, Rodrigo Antonio

2013-05-01

Ocular prostheses are important determinants of their users' aesthetic recovery and self-esteem. Because of use, ocular prostheses longevity is strongly affected by instability of the iris color due to polymerization. The goal of this study is to examine how the color of the artificial iris button is affected by different techniques of artificial wear and by the application of varnish following polymerization of the colorless acrylic resin that covers the colored paint. We produce 60 samples (n=10) according to the wear technique applied: conventional technique without varnish (PE); conventional technique with varnish (PEV); technique involving a prefabricated cap without varnish (CA); technique involving a prefabricated cap with varnish (CAV); technique involving inverted painting without varnish (PI); and technique involving inverted painting with varnish (PIV). Color readings using a spectrophotometer are taken before and after polymerization. We submitted the data obtained to analyses of variance and Tukey's test (P<0.05). The color test shows significant changes after polymerization in all groups. The PE and PI techniques have clinically acceptable values of ΔE, independent of whether we apply varnish to protect the paint. The PI technique produces the least color change, whereas the PE and CA techniques significantly improve color stability.

Mercedes-Benz pyloroplasty: a new technique.

PubMed

Vashney, S; Somers, S S

2001-01-01

Closure of large duodeno-pyloro-gastrotomy can be difficult. The resulting 'pyloroplasty' may lead to major deformity at the gastric outlet. We describe a technique that combines features of the Heineke-Mikulicz pyloroplasty and V-Y plasty. The technique is simple and is not associated with any new post-operative problem.

Techniques for Enhancing Web-Based Education.

ERIC Educational Resources Information Center

Barbieri, Kathy; Mehringer, Susan

The Virtual Workshop is a World Wide Web-based set of modules on high performance computing developed at the Cornell Theory Center (CTC) (New York). This approach reaches a large audience, leverages staff effort, and poses challenges for developing interesting presentation techniques. This paper describes the following techniques with their…

Computerized proof techniques for undergraduates

NASA Astrophysics Data System (ADS)

Smith, Christopher J.; Tefera, Akalu; Zeleke, Aklilu

2012-12-01

The use of computer algebra systems such as Maple and Mathematica is becoming increasingly important and widespread in mathematics learning, teaching and research. In this article, we present computerized proof techniques of Gosper, Wilf-Zeilberger and Zeilberger that can be used for enhancing the teaching and learning of topics in discrete mathematics. We demonstrate by examples how one can use these computerized proof techniques to raise students' interests in the discovery and proof of mathematical identities and enhance their problem-solving skills.

Trick or Technique?

ERIC Educational Resources Information Center

Sheard, Michael

2009-01-01

More often than one might at first imagine, a simple trick involving integration by parts can be used to compute indefinite integrals in unexpected and amusing ways. A systematic look at the trick illuminates the question of whether the trick is useful enough to be called an actual technique of integration.

Advanced millimeter-wave security portal imaging techniques

NASA Astrophysics Data System (ADS)

Sheen, David M.; Bernacki, Bruce E.; McMakin, Douglas L.

2012-03-01

Millimeter-wave (mm-wave) imaging is rapidly gaining acceptance as a security tool to augment conventional metal detectors and baggage x-ray systems for passenger screening at airports and other secured facilities. This acceptance indicates that the technology has matured; however, many potential improvements can yet be realized. The authors have developed a number of techniques over the last several years including novel image reconstruction and display techniques, polarimetric imaging techniques, array switching schemes, and high-frequency high-bandwidth techniques. All of these may improve the performance of new systems; however, some of these techniques will increase the cost and complexity of the mm-wave security portal imaging systems. Reducing this cost may require the development of novel array designs. In particular, RF photonic methods may provide new solutions to the design and development of the sequentially switched linear mm-wave arrays that are the key element in the mm-wave portal imaging systems. Highfrequency, high-bandwidth designs are difficult to achieve with conventional mm-wave electronic devices, and RF photonic devices may be a practical alternative. In this paper, the mm-wave imaging techniques developed at PNNL are reviewed and the potential for implementing RF photonic mm-wave array designs is explored.

Questions, Questioning Techniques, and Effective Teaching.

ERIC Educational Resources Information Center

Wilen, William W., Ed.

This book focuses on questioning techniques and strategies teachers may employ to make the difference between active and passive learning in the classroom. There are nine chapters: (1) Why Questions? (Ambrose A. Clegg, Jr.); (2) Review of Research on Questioning Techniques (Meredith D. Gall and Tom Rhody); (3) The Multidisciplinary World of…

Stress Management Techniques for Young Children.

ERIC Educational Resources Information Center

Piper, Francesca M.

The director of a not-for-profit nursery school adapted the adult stress management techniques of exercise and relaxation for use with 3- to 5-year-old children. Specifically, children were taught visualization techniques and yoga exercises involving deep breathing. The goal of the practicum was to rechannel children's negative stress-related…

Enhanced microwave characterisation technique for cryogenic temperatures

NASA Astrophysics Data System (ADS)

Smuk, J. W.; Stubbs, M. G.; Wight, J. S.

1990-12-01

A real-time technique to de-embed broadband S-parameter measurements of MIC/MMIC devices at temperatures down to 13 K is presented. Exceptional accuracy is obtained by using a split-block test fixture and the TRL calibration technique at cryogenic temperatures for the first time. The repeatability of the technique and the measurement of a transmission line at 297 K and 77 K are demonstrated from 0.1 GHz to 20 GHz.

[Surgical techniques in liver transplantation].

PubMed

Chan, Carlos; Plata-Muñoz, Juan José; Franssen, Bernardo

2005-01-01

Liver transplantation (LT) is probably the biggest surgical aggression that a patient can endure. It was considered only as a last option in the era of experimental LT, yet it evolved into the definitive treatment for some types of acute and chronic end stage liver disease. In terms of technique LT is the most complex of all types of transplantations. The surgical procedure in itself is well established and has changed little through time. Liver transplantation owes its improvement to better and more systematic anesthetic procedures and to perioperative care more than being due to improvement of the surgical technique. The first surgical procedure was described by Thomas Starzl in 1969. His initial work has been strengthened with the development of venous bypass, the refinement in vascular and biliary reconstruction technique and the development of the split liver. Up to date technical aspects of orthotopic liver transplantation are described in the present article.

NASA standard: Trend analysis techniques

NASA Technical Reports Server (NTRS)

1988-01-01

This Standard presents descriptive and analytical techniques for NASA trend analysis applications. Trend analysis is applicable in all organizational elements of NASA connected with, or supporting, developmental/operational programs. Use of this Standard is not mandatory; however, it should be consulted for any data analysis activity requiring the identification or interpretation of trends. Trend Analysis is neither a precise term nor a circumscribed methodology, but rather connotes, generally, quantitative analysis of time-series data. For NASA activities, the appropriate and applicable techniques include descriptive and graphical statistics, and the fitting or modeling of data by linear, quadratic, and exponential models. Usually, but not always, the data is time-series in nature. Concepts such as autocorrelation and techniques such as Box-Jenkins time-series analysis would only rarely apply and are not included in this Standard. The document presents the basic ideas needed for qualitative and quantitative assessment of trends, together with relevant examples. A list of references provides additional sources of information.

Forum for Injection Technique (FIT), India: The Indian recommendations 2.0, for best practice in Insulin Injection Technique, 2015

PubMed Central

Tandon, Nikhil; Kalra, Sanjay; Balhara, Yatan Pal Singh; Baruah, Manash P.; Chadha, Manoj; Chandalia, Hemraj B.; Chowdhury, Subhankar; Jothydev, Kesavadev; Kumar, Prasanna K. M.; V., Madhu S.; Mithal, Ambrish; Modi, Sonal; Pitale, Shailesh; Sahay, Rakesh; Shukla, Rishi; Sundaram, Annamalai; Unnikrishnan, Ambika G.; Wangnoo, Subhash K.

2015-01-01

As injectable therapies such as human insulin, insulin analogs, and glucagon-like peptide-1 receptor agonists are used to manage diabetes, correct injection technique is vital for the achievement of glycemic control. The forum for injection technique India acknowledged this need for the first time in India and worked to develop evidence-based recommendations on insulin injection technique, to assist healthcare practitioners in their clinical practice. PMID:25932385

A Biomechanical Modeling Guided CBCT Estimation Technique

PubMed Central

Zhang, You; Tehrani, Joubin Nasehi; Wang, Jing

2017-01-01

Two-dimensional-to-three-dimensional (2D-3D) deformation has emerged as a new technique to estimate cone-beam computed tomography (CBCT) images. The technique is based on deforming a prior high-quality 3D CT/CBCT image to form a new CBCT image, guided by limited-view 2D projections. The accuracy of this intensity-based technique, however, is often limited in low-contrast image regions with subtle intensity differences. The solved deformation vector fields (DVFs) can also be biomechanically unrealistic. To address these problems, we have developed a biomechanical modeling guided CBCT estimation technique (Bio-CBCT-est) by combining 2D-3D deformation with finite element analysis (FEA)-based biomechanical modeling of anatomical structures. Specifically, Bio-CBCT-est first extracts the 2D-3D deformation-generated displacement vectors at the high-contrast anatomical structure boundaries. The extracted surface deformation fields are subsequently used as the boundary conditions to drive structure-based FEA to correct and fine-tune the overall deformation fields, especially those at low-contrast regions within the structure. The resulting FEA-corrected deformation fields are then fed back into 2D-3D deformation to form an iterative loop, combining the benefits of intensity-based deformation and biomechanical modeling for CBCT estimation. Using eleven lung cancer patient cases, the accuracy of the Bio-CBCT-est technique has been compared to that of the 2D-3D deformation technique and the traditional CBCT reconstruction techniques. The accuracy was evaluated in the image domain, and also in the DVF domain through clinician-tracked lung landmarks. PMID:27831866

Modified Endonasal Tongue-in-Groove Technique.

PubMed

Kadakia, Sameep; Ovchinsky, Alexander

2016-10-01

Achieving stable and desirable changes in tip rotation (TR) and tip projection (TP) is among the primary goals of modern day rhinoplasty. The tongue-in-groove (TIG) technique is one technique in rhinoplasty used to improve TR and/or TP. Performing TIG endonasally using a permanent suture can be quite cumbersome as the suture needs to be buried under the skin. We describe a variation of TIG technique for endonasal rhinoplasty using a permanent suture buried in small columellar skin incisions. The technique details are described and the postoperative changes in TR and TP are analyzed for the degree of change and longevity. A retrospective review of the preoperative and postoperative photographs of 12 patients treated with the endonasal TIG technique were analyzed for changes in TR and TP. Out of 12 patients, there were seven females (58.3%) and five males (41.7%), with age ranging from 17 to 49 years. The follow-up ranged from 6 months to 53 months, with mean follow-up of 12.1 months. All patients were treated by the senior author in a major New York City hospital. Postoperative changes in TR and TP were compared by measuring the nasolabial angle as well as the Goode ratio using a photo editing software. Using a t-test and a p-value criteria of 0.05, the difference between the preoperative and postoperative TR (p = 0.0069) and TP (p = 0.026) was found to be statistically significant. None of the study patients developed any complications related to the use of a permanent suture material during the follow-up period. Our modified TIG technique is a quick, reliable, and safe option in the surgical armamentarium to achieve desired changes in TR and/or TP.  4. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

Cognitive Support in Teaching Football Techniques

ERIC Educational Resources Information Center

Duda, Henryk

2009-01-01

Study aim: To improve the teaching of football techniques by applying cognitive and imagery techniques. Material and methods: Four groups of subjects, n = 32 each, were studied: male and female physical education students aged 20-21 years, not engaged previously in football training; male juniors and minors, aged 16 and 13 years, respectively,…

Techniques for Forecasting Air Passenger Traffic

NASA Technical Reports Server (NTRS)

Taneja, N.

1972-01-01

The basic techniques of forecasting the air passenger traffic are outlined. These techniques can be broadly classified into four categories: judgmental, time-series analysis, market analysis and analytical. The differences between these methods exist, in part, due to the degree of formalization of the forecasting procedure. Emphasis is placed on describing the analytical method.

Exploring Fencerows--An Outdoor Teaching Technique.

ERIC Educational Resources Information Center

Rillo, Thomas J.

The exploration of fencerows as an outdoor teaching technique is described. The concepts that can be developed as students walk down the fencerows are related to science, life styles, and economy. By dividing a class into small groups, a teacher can employ problem-solving techniques in fencerow exploration. The following group topics are possible…

Communications techniques and equipment: A compilation

NASA Technical Reports Server (NTRS)

1975-01-01

This Compilation is devoted to equipment and techniques in the field of communications. It contains three sections. One section is on telemetry, including articles on radar and antennas. The second section describes techniques and equipment for coding and handling data. The third and final section includes descriptions of amplifiers, receivers, and other communications subsystems.

DFT applied to the study of carbon-doped zinc-blende (cubic) GaN

NASA Astrophysics Data System (ADS)

Espitia R, M. J.; Ortega-López, C.; Rodríguez Martínez, J. A.

2016-08-01

Employing first principles within the framework of density functional theory, the structural properties, electronic structure, and magnetism of C-doped zincblende (cubic) GaN were investigated. The calculations were carried out using the pseudopotential method, employed exactly as implemented in Quantum ESPRESSO code. For GaC0.0625N0.9375 concentration, a metallic behavior was found. This metallic property comes from the hybridization and polarization of C-2p states and their neighboring N-2p and G-4p states.

Fractional Quantum Hall Effect in n = 0 Landau Band of Graphene with Chern Number Matrix

NASA Astrophysics Data System (ADS)

Kudo, Koji; Hatsugai, Yasuhiro

2018-06-01

Fully taking into account the honeycomb lattice structure, fractional quantum Hall states of graphene are considered by a pseudopotential projected into the n = 0 Landau band. By using chirality as an internal degree of freedom, the Chern number matrices are defined and evaluated numerically. Quantum phase transition induced by changing a range of the interaction is demonstrated that is associated with chirality ferromagnetism. The chirality-unpolarized ground state is consistent with the Halperin 331 state of the bilayer quantum Hall system.

Electron removal from H and He atoms in collisions with C q+ , O q+ ions

NASA Astrophysics Data System (ADS)

Janev, R. K.; McDowell, M. R. C.

1984-06-01

Cross sections for electron capture and ionisation in collision of partially and completely stripped C q+ , N q+ and O q+ ions with hydrogen and helium atoms have been calculated at selected energies. The classical trajectory Monte Carlo method was used with a variable-charge pseudopotential to describe the interaction of the active electron with the projectile ion. A scalling relationship has been derived for the electron removal (capture and ionisation) cross section which allows a unifield representation of the data.

Interface-induced localization in AlSb/InAs heterostructures

NASA Astrophysics Data System (ADS)

Shaw, M. J.; Briddon, P. R.; Jaros, M.

1995-12-01

The existence of localized states at perfect InSb-like interfaces in AlSb/InAs superlattices is predicted from ab initio pseudopotential calculations. Localized states are predicted in both the valence and conduction bands, the former being identifiable with the interface states proposed by Kroemer, Nguyen, and Brar [J. Vac. Sci. Technol. 10, 1769 (1990)]. The existence of these interface localized states is invoked to explain the reported experimental dependence of the band gap upon interface types in such superlattices.

Assembling a ring-shaped crystal in a microfabricated surface ion trap

DOE PAGES

Stick, Daniel Lynn; Tabakov, Boyan; Benito, Francisco; ...

2015-09-01

We report on experiments with a microfabricated surface trap designed for confining a chain of ions in a ring. Uniform ion separation over most of the ring is achieved with a rotationally symmetric design and by measuring and suppressing undesired electric fields. After reducing stray fields, the ions are confined primarily by a radio-frequency pseudopotential and their mutual Coulomb repulsion. As a result, approximately 400 40Ca + ions with an average separation of 9 μm comprise the ion crystal.

Assembling a ring-shaped crystal in a microfabricated surface ion trap

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

Stick, Daniel Lynn; Tabakov, Boyan; Benito, Francisco

We report on experiments with a microfabricated surface trap designed for confining a chain of ions in a ring. Uniform ion separation over most of the ring is achieved with a rotationally symmetric design and by measuring and suppressing undesired electric fields. After reducing stray fields, the ions are confined primarily by a radio-frequency pseudopotential and their mutual Coulomb repulsion. As a result, approximately 400 40Ca + ions with an average separation of 9 μm comprise the ion crystal.

The Hall Technique for managing carious primary molars.

PubMed

Innes, Nicola; Evans, Dafydd; Hall, Norna

2009-10-01

The Hall Technique, a method of managing carious primary molars effectively with preformed metal crowns, without the use of local anaesthesia, caries removal or tooth preparation of any kind, is described.The technique is illustrated with a case report.The evidence underpinning the technique is discussed, along with indications and contra-indications for its use, and details of where clinicians can obtain further information on the technique if they are considering using it. Research evidence has indicated that the Hall Technique is effective in managing dental caries in primary molar teeth when used by General Dental Practitioners, and is preferred by them, their child patients and the children's parents to conventional restorative methods for these teeth.

Prostate Cancer Probability Prediction By Machine Learning Technique.

PubMed

Jović, Srđan; Miljković, Milica; Ivanović, Miljan; Šaranović, Milena; Arsić, Milena

2017-11-26

The main goal of the study was to explore possibility of prostate cancer prediction by machine learning techniques. In order to improve the survival probability of the prostate cancer patients it is essential to make suitable prediction models of the prostate cancer. If one make relevant prediction of the prostate cancer it is easy to create suitable treatment based on the prediction results. Machine learning techniques are the most common techniques for the creation of the predictive models. Therefore in this study several machine techniques were applied and compared. The obtained results were analyzed and discussed. It was concluded that the machine learning techniques could be used for the relevant prediction of prostate cancer.

Simulation techniques in hyperthermia treatment planning

PubMed Central

Paulides, MM; Stauffer, PR; Neufeld, E; Maccarini, P; Kyriakou, A; Canters, RAM; Diederich, C; Bakker, JF; Van Rhoon, GC

2013-01-01

Clinical trials have shown that hyperthermia (HT), i.e. an increase of tissue temperature to 39-44°C, significantly enhance radiotherapy and chemotherapy effectiveness (1). Driven by the developments in computational techniques and computing power, personalized hyperthermia treatment planning (HTP) has matured and has become a powerful tool for optimizing treatment quality. Electromagnetic, ultrasound, and thermal simulations using realistic clinical setups are now being performed to achieve patient-specific treatment optimization. In addition, extensive studies aimed to properly implement novel HT tools and techniques, and to assess the quality of HT, are becoming more common. In this paper, we review the simulation tools and techniques developed for clinical hyperthermia, and evaluate their current status on the path from “model” to “clinic”. In addition, we illustrate the major techniques employed for validation and optimization. HTP has become an essential tool for improvement, control, and assessment of HT treatment quality. As such, it plays a pivotal role in the quest to establish HT as an efficacious addition to multi-modality treatment of cancer. PMID:23672453

Multidirectional mobilities: Advanced measurement techniques and applications

NASA Astrophysics Data System (ADS)

Ivarsson, Lars Holger

Today high noise-and-vibration comfort has become a quality sign of products in sectors such as the automotive industry, aircraft, components, households and manufacturing. Consequently, already in the design phase of products, tools are required to predict the final vibration and noise levels. These tools have to be applicable over a wide frequency range with sufficient accuracy. During recent decades a variety of tools have been developed such as transfer path analysis (TPA), input force estimation, substructuring, coupling by frequency response functions (FRF) and hybrid modelling. While these methods have a well-developed theoretical basis, their application combined with experimental data often suffers from a lack of information concerning rotational DOFs. In order to measure response in all 6 DOFs (including rotation), a sensor has been developed, whose special features are discussed in the thesis. This transducer simplifies the response measurements, although in practice the excitation of moments appears to be more difficult. Several excitation techniques have been developed to enable measurement of multidirectional mobilities. For rapid and simple measurement of the loaded mobility matrix, a MIMO (Multiple Input Multiple Output) technique is used. The technique has been tested and validated on several structures of different complexity. A second technique for measuring the loaded 6-by-6 mobility matrix has been developed. This technique employs a model of the excitation set-up, and with this model the mobility matrix is determined from sequential measurements. Measurements on ``real'' structures show that both techniques give results of similar quality, and both are recommended for practical use. As a further step, a technique for measuring the unloaded mobilities is presented. It employs the measured loaded mobility matrix in order to calculate compensation forces and moments, which are later applied in order to compensate for the loading of the

A Generalized Technique in Numerical Integration

NASA Astrophysics Data System (ADS)

Safouhi, Hassan

2018-02-01

Integration by parts is one of the most popular techniques in the analysis of integrals and is one of the simplest methods to generate asymptotic expansions of integral representations. The product of the technique is usually a divergent series formed from evaluating boundary terms; however, sometimes the remaining integral is also evaluated. Due to the successive differentiation and anti-differentiation required to form the series or the remaining integral, the technique is difficult to apply to problems more complicated than the simplest. In this contribution, we explore a generalized and formalized integration by parts to create equivalent representations to some challenging integrals. As a demonstrative archetype, we examine Bessel integrals, Fresnel integrals and Airy functions.

[Rehabilitation, ethics and technique].

PubMed

De Martini, André

2011-04-01

This paper initially includes the presentation of some ideas on the deficiency and the process of rehabilitation, whereby the latter is defined in its "condition" as a process. A few differences in relation to the idea of a program in the strict sense (defined as a fixed set of previously defined procedures or techniques) will be detected, as well as some ethical implications in the social, health or educational fields for professionals working with the disabled. Thus, the handling of the technique and the use of institutional measures will be discussed in this context, inasmuch as they are related to subjective and educational processes inherent to rehabilitation work. In so doing, we hope to contribute to a better understanding of the role pertaining to these professionals.

Elemental analyses of goundwater: demonstrated advantage of low-flow sampling and trace-metal clean techniques over standard techniques

NASA Astrophysics Data System (ADS)

Creasey, C. L.; Flegal, A. R.

The combined use of both (1) low-flow purging and sampling and (2) trace-metal clean techniques provides more representative measurements of trace-element concentrations in groundwater than results derived with standard techniques. The use of low-flow purging and sampling provides relatively undisturbed groundwater samples that are more representative of in situ conditions, and the use of trace-element clean techniques limits the inadvertent introduction of contaminants during sampling, storage, and analysis. When these techniques are applied, resultant trace-element concentrations are likely to be markedly lower than results based on standard sampling techniques. In a comparison of data derived from contaminated and control groundwater wells at a site in California, USA, trace-element concentrations from this study were 2-1000 times lower than those determined by the conventional techniques used in sampling of the same wells prior to (5months) and subsequent to (1month) the collections for this study. Specifically, the cadmium and chromium concentrations derived using standard sampling techniques exceed the California Maximum Contaminant Levels (MCL), whereas in this investigation concentrations of both of those elements are substantially below their MCLs. Consequently, the combined use of low-flow and trace-metal clean techniques may preclude erroneous reports of trace-element contamination in groundwater. Résumé L'utilisation simultanée de la purge et de l'échantillonnage à faible débit et des techniques sans traces de métaux permet d'obtenir des mesures de concentrations en éléments en traces dans les eaux souterraines plus représentatives que les résultats fournis par les techniques classiques. L'utilisation de la purge et de l'échantillonnage à faible débit donne des échantillons d'eau souterraine relativement peu perturbés qui sont plus représentatifs des conditions in situ, et le recours aux techniques sans éléments en traces limite l

Microfabrication Techniques for Plastic Microelectromechanical Systems (MEMS)

DTIC Science & Technology

2003-07-01

micromachining techniques were investigated. Surface micromachining techniques include deposition of thin and thick polymer films using vacuum and spin ...1 2.0 Introduction ...100 4.3.1 Nozzle-diffuser pumps theory

Alchemy of the Oracle: The Delphi Technique.

ERIC Educational Resources Information Center

Wilhelm, William J.

2001-01-01

Discusses the origins and foundations of the Delphi technique. Outlines procedures for using it in research to obtain the insights of experts. Addresses limitations of the technique. (Contains 44 references.) (SK)

The Eight Frame Colored Squiggle Technique

ERIC Educational Resources Information Center

Steinhardt, Lenore

2006-01-01

In this art therapy adaptation of the squiggle technique, the client draws eight colored squiggles on a paper folded into eight frames and then develops them into images utilizing a full range of color. The client is encouraged to write titles on each frame and use them to compose a story. This technique often stimulates emergence of meaningful…

Four-point injection technique for lip augmentation.

PubMed

Sahan, Ali; Funda, Tamer

2018-06-01

Lip augmentation procedures with hyaluronic acid dermal fillers have become increasingly popular worldwide because full lips are often considered beautiful and youthful. The goal of a lip augmentation procedure is to create smooth lips with adequate volume and a natural appearance. Various techniques for lip augmentation have been utilized and described. In the four-point injection technique, the lips were divided equally into right side and left side. Four entry points were made above the vermilion border for the upper lip and below the vermilion border for the lower lip. The filler was administered with a fanning technique through each entry point. Between January 2017 and November 2017, 50 female patients underwent a nonsurgical lip augmentation procedure with injectable fillers using this technique. Forty-five patients (90%) reported that they were satisfied or extremely satisfied with their lip enhancement procedure. No serious complications were observed. The advantages of this technique are reducing the risk of complications like erythema, edema, and vascular injuries, and providing easy access to injection sites.

Buteyko technique use to control asthma symptoms.

PubMed

Austin, Gillian

The Buteyko breathing technique is recommended in national guidance for control of asthma symptoms. This article explores the evidence base for the technique, outlines its main principles and includes two cases studies.

Techniques for measurement of thoracoabdominal asynchrony

NASA Technical Reports Server (NTRS)

Prisk, G. Kim; Hammer, J.; Newth, Christopher J L.

2002-01-01

Respiratory motion measured by respiratory inductance plethysmography often deviates from the sinusoidal pattern assumed in the traditional Lissajous figure (loop) analysis used to determine thoraco-abdominal asynchrony, or phase angle phi. We investigated six different time-domain methods of measuring phi, using simulated data with sinusoidal and triangular waveforms, phase shifts of 0-135 degrees, and 10% noise. The techniques were then used on data from 11 lightly anesthetized rhesus monkeys (Macaca mulatta; 7.6 +/- 0.8 kg; 5.7 +/- 0.5 years old), instrumented with a respiratory inductive plethysmograph, and subjected to increasing levels of inspiratory resistive loading ranging from 5-1,000 cmH(2)O. L(-1). sec(-1).The best results were obtained from cross-correlation and maximum linear correlation, with errors less than approximately 5 degrees from the actual phase angle in the simulated data. The worst performance was produced by the loop analysis, which in some cases was in error by more than 30 degrees. Compared to correlation, other analysis techniques performed at an intermediate level. Maximum linear correlation and cross-correlation produced similar results on the data collected from monkeys (SD of the difference, 4.1 degrees ) but all other techniques had a high SD of the difference compared to the correlation techniques.We conclude that phase angles are best measured using cross-correlation or maximum linear correlation, techniques that are independent of waveform shape, and robust in the presence of noise. Copyright 2002 Wiley-Liss, Inc.

Nonuniform sampling techniques for antenna applications

NASA Technical Reports Server (NTRS)

Rahmat-Samii, Yahya; Cheung, Rudolf Lap-Tung

1987-01-01

A two-dimensional sampling technique, which can employ irregularly spaced samples (amplitude and phase) in order to generate the complete far-field patterns is presented. The technique implements a matrix inversion algorithm, which depends only on the nonuniform sampled data point locations and with no dependence on the actual field values at these points. A powerful simulation algorithm is presented to allow a real-life simulation of many reflector/feed configurations and to determine the usefulness of the nonuniform sampling technique for the copolar and cross-polar patterns. Additionally, an overlapped window concept and a generalized error simulation model are discussed to identify the stability of the technique for recovering the field data among the nonuniform sampled data. Numerical results are tailored for the pattern reconstruction of a 20-m offset reflector antenna operating at L-band. This reflector is planned to be used in a proposed measurement concept of large antenna aboard the Space Shuttle, whereby it would be almost impractical to accurately control the movement of the Shuttle with respect to the RF source in prescribed directions in order to generate uniform sampled points. Also, application of the nonuniform sampling technique to patterns obtained using near-field measured data is demonstrated. Finally, results of an actual far-field measurement are presented for the construction of patterns of a reflector antenna from a set of nonuniformly distributed measured amplitude and phase data.

The Trajectory of Techniques: Lessons from the Past.

ERIC Educational Resources Information Center

Crease, Robert P.

1992-01-01

Discusses role of laboratory techniques in scientific investigations. Describes Rutherford's development of scattering techniques and von Wassermann's development of test for syphilis. States that discovering an effect requires a brilliant scientist, however, making it a technique requires that it be made usable by ordinary people. Uses Moseley's…

Selected photographic techniques, a compilation

NASA Technical Reports Server (NTRS)

1971-01-01

A selection has been made of methods, devices, and techniques developed in the field of photography during implementation of space and nuclear research projects. These items include many adaptations, variations, and modifications to standard hardware and practice, and should prove interesting to both amateur and professional photographers and photographic technicians. This compilation is divided into two sections. The first section presents techniques and devices that have been found useful in making photolab work simpler, more productive, and higher in quality. Section two deals with modifications to and special applications for existing photographic equipment.

Contoured technique for lentigo maligna*

PubMed Central

Mateus, Monica Jidid; Tortelly, Violeta Duarte; Barcaui, Carlos Baptista; Jourdan, Carla Araujo; Simão, Tassiana; Maceira, Juan Manuel Piñeiro

2015-01-01

The surgical approach to lentigo maligna is a challenge to dermatologists, given the difficulty of clinical delimitation of borders. We report here a case of a 69-year-old female patient presenting with brownish macules on her face, since 10 years ago, with histopathological diagnosis of lentigo maligna. The surgical management employed was excision of visible borders with the contoured technique and immediate submission of these borders for histopathological analysis before complete excision of the tumor. This technique is a variant of staged excision, with lower rates of recurrence and acceptable aesthetic results. PMID:25672308

Nasal hydropulsion: a novel tumor biopsy technique.

PubMed

Ashbaugh, Elizabeth A; McKiernan, Brendan C; Miller, Carrie J; Powers, Barbara

2011-01-01

Intranasal tumors of dogs and cats pose a diagnostic and therapeutic challenge for small animal practitioners. Multiple nasal biopsy techniques have been described in the past. This report describes a simplified flushing technique to biopsy and debulk nasal tumors, which often also results in immediate clinical relief for the patient. Based on the results of this retrospective study, the authors recommend high-pressure saline hydropulsion as a minimally invasive diagnostic, and potentially therapeutic, technique for nasal tumors in dogs and cats.

The efficacy of the 'mind map' study technique.

PubMed

Farrand, Paul; Hussain, Fearzana; Hennessy, Enid

2002-05-01

To examine the effectiveness of using the 'mind map' study technique to improve factual recall from written information. To obtain baseline data, subjects completed a short test based on a 600-word passage of text prior to being randomly allocated to form two groups: 'self-selected study technique' and 'mind map'. After a 30-minute interval the self-selected study technique group were exposed to the same passage of text previously seen and told to apply existing study techniques. Subjects in the mind map group were trained in the mind map technique and told to apply it to the passage of text. Recall was measured after an interfering task and a week later. Measures of motivation were taken. Barts and the London School of Medicine and Dentistry, University of London. 50 second- and third-year medical students. Recall of factual material improved for both the mind map and self-selected study technique groups at immediate test compared with baseline. However this improvement was only robust after a week for those in the mind map group. At 1 week, the factual knowledge in the mind map group was greater by 10% (adjusting for baseline) (95% CI -1% to 22%). However motivation for the technique used was lower in the mind map group; if motivation could have been made equal in the groups, the improvement with mind mapping would have been 15% (95% CI 3% to 27%). Mind maps provide an effective study technique when applied to written material. However before mind maps are generally adopted as a study technique, consideration has to be given towards ways of improving motivation amongst users.

Holographic Techniques for Nondestructive Testing of Tires

DOT National Transportation Integrated Search

1972-04-01

Holographic interferometric techniques were used in a development program to evaluate the feasibility of the technique in the nondestructive testing (NDT) of commercial automobile tires. Passenger tires with built-in defects were holographically insp...

Alternative Shapes and Shaping Techniques for Enhanced Transformer Ratios in Beam Driven Techniques

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

Lemery, F.; Piot, P.

The transformer ration of collinear beam-driven techniques can be significantly improved by shaping the current profile of the drive bunch. To date, several current shapes have been proposed to increase the transformer ratio and produce quasi-uniform energy loss within the drive bunch. Some of these tailoring techniques are possible as a results of recent beam-dynamics advances, e.g., transverse-to-longitudinal emittance exchanger. In ths paper, we propose an alternative class of longitudinal shapes that enable high transformer ratio and uniform energy loss across the drive bunch. We also suggest a simple method based on photocathode-laser shaping and passive shaping in wakefield structuremore » to realize shape close to the theoretically optimized current profiles.« less

A Survey of Techniques for Approximate Computing

DOE PAGES

Mittal, Sparsh

2016-03-18

Approximate computing trades off computation quality with the effort expended and as rising performance demands confront with plateauing resource budgets, approximate computing has become, not merely attractive, but even imperative. Here, we present a survey of techniques for approximate computing (AC). We discuss strategies for finding approximable program portions and monitoring output quality, techniques for using AC in different processing units (e.g., CPU, GPU and FPGA), processor components, memory technologies etc., and programming frameworks for AC. Moreover, we classify these techniques based on several key characteristics to emphasize their similarities and differences. Finally, the aim of this paper is tomore » provide insights to researchers into working of AC techniques and inspire more efforts in this area to make AC the mainstream computing approach in future systems.« less

Task Oriented Evaluation of Module Extraction Techniques

NASA Astrophysics Data System (ADS)

Palmisano, Ignazio; Tamma, Valentina; Payne, Terry; Doran, Paul

Ontology Modularization techniques identify coherent and often reusable regions within an ontology. The ability to identify such modules, thus potentially reducing the size or complexity of an ontology for a given task or set of concepts is increasingly important in the Semantic Web as domain ontologies increase in terms of size, complexity and expressivity. To date, many techniques have been developed, but evaluation of the results of these techniques is sketchy and somewhat ad hoc. Theoretical properties of modularization algorithms have only been studied in a small number of cases. This paper presents an empirical analysis of a number of modularization techniques, and the modules they identify over a number of diverse ontologies, by utilizing objective, task-oriented measures to evaluate the fitness of the modules for a number of statistical classification problems.

Glycoprotein Enrichment Analytical Techniques: Advantages and Disadvantages.

PubMed

Zhu, R; Zacharias, L; Wooding, K M; Peng, W; Mechref, Y

2017-01-01

Protein glycosylation is one of the most important posttranslational modifications. Numerous biological functions are related to protein glycosylation. However, analytical challenges remain in the glycoprotein analysis. To overcome the challenges associated with glycoprotein analysis, many analytical techniques were developed in recent years. Enrichment methods were used to improve the sensitivity of detection, while HPLC and mass spectrometry methods were developed to facilitate the separation of glycopeptides/proteins and enhance detection, respectively. Fragmentation techniques applied in modern mass spectrometers allow the structural interpretation of glycopeptides/proteins, while automated software tools started replacing manual processing to improve the reliability and throughput of the analysis. In this chapter, the current methodologies of glycoprotein analysis were discussed. Multiple analytical techniques are compared, and advantages and disadvantages of each technique are highlighted. © 2017 Elsevier Inc. All rights reserved.

Swept Impact Seismic Technique (SIST)

USGS Publications Warehouse

Park, C.B.; Miller, R.D.; Steeples, D.W.; Black, R.A.

1996-01-01

A coded seismic technique is developed that can result in a higher signal-to-noise ratio than a conventional single-pulse method does. The technique is cost-effective and time-efficient and therefore well suited for shallow-reflection surveys where high resolution and cost-effectiveness are critical. A low-power impact source transmits a few to several hundred high-frequency broad-band seismic pulses during several seconds of recording time according to a deterministic coding scheme. The coding scheme consists of a time-encoded impact sequence in which the rate of impact (cycles/s) changes linearly with time providing a broad range of impact rates. Impact times used during the decoding process are recorded on one channel of the seismograph. The coding concept combines the vibroseis swept-frequency and the Mini-Sosie random impact concepts. The swept-frequency concept greatly improves the suppression of correlation noise with much fewer impacts than normally used in the Mini-Sosie technique. The impact concept makes the technique simple and efficient in generating high-resolution seismic data especially in the presence of noise. The transfer function of the impact sequence simulates a low-cut filter with the cutoff frequency the same as the lowest impact rate. This property can be used to attenuate low-frequency ground-roll noise without using an analog low-cut filter or a spatial source (or receiver) array as is necessary with a conventional single-pulse method. Because of the discontinuous coding scheme, the decoding process is accomplished by a "shift-and-stacking" method that is much simpler and quicker than cross-correlation. The simplicity of the coding allows the mechanical design of the source to remain simple. Several different types of mechanical systems could be adapted to generate a linear impact sweep. In addition, the simplicity of the coding also allows the technique to be used with conventional acquisition systems, with only minor modifications.

A novel bit-wise adaptable entropy coding technique

NASA Technical Reports Server (NTRS)

Kiely, A.; Klimesh, M.

2001-01-01

We present a novel entropy coding technique which is adaptable in that each bit to be encoded may have an associated probability esitmate which depends on previously encoded bits. The technique may have advantages over arithmetic coding. The technique can achieve arbitrarily small redundancy and admits a simple and fast decoder.

Techniques for inventorying manmade impacts in roadway environments.

Treesearch

Dale R. Potter; J. Alan. Wagar

1971-01-01

Four techniques for inventorying manmade impacts along roadway corridors were devised and compared. Ground surveillance and ground photography techniques recorded impacts within the corridor visible from the road. Techniques on large- and small-scale aerial photography recorded impacts within a more complete corridor that included areas screened from the road by...