NASA Astrophysics Data System (ADS)
Ono, Tomoya; Heide, Marcus; Atodiresei, Nicolae; Baumeister, Paul; Tsukamoto, Shigeru; Blügel, Stefan
2010-11-01
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density-functional theory for systems containing transition metals with a modest computational effort. By combining the advantages of the time-saving double-grid technique and the Fourier-filtering procedure for the projectors of pseudopotentials, we can overcome the egg box effect in the computations even for first-row elements and transition metals, which is a problem of the real-space finite-difference formalism. In order to demonstrate the potential power in terms of precision and applicability of the present scheme, we have carried out simulations to examine several bulk properties and structural energy differences between different bulk phases of transition metals and have obtained excellent agreement with the results of other precise first-principles methods such as a plane-wave-based PAW method and an all-electron full-potential linearized augmented plane-wave (FLAPW) method.
Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia
2014-09-10
Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more. PMID:25135665
NASA Astrophysics Data System (ADS)
Nabok, Dmitrii; Gulans, Andris; Draxl, Claudia
2016-07-01
The G W approach of many-body perturbation theory has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by different methods and codes become more and more apparent. For a test set of small- and wide-gap semiconductors, we demonstrate how to reach the numerically best electronic structure within the framework of the full-potential linearized augmented plane-wave (FLAPW) method. We first evaluate the impact of local orbitals in the Kohn-Sham eigenvalue spectrum of the underlying starting point. The role of the basis-set quality is then further analyzed when calculating the G0W0 quasiparticle energies. Our results, computed with the exciting code, are compared to those obtained using the projector-augmented plane-wave formalism, finding overall good agreement between both methods. We also provide data produced with a typical FLAPW basis set as a benchmark for other G0W0 implementations.
Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program.
Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Storchi, Loriano
2014-09-01
A full distributed-memory implementation of the Dirac-Kohn-Sham (DKS) module of the program BERTHA (Belpassi et al., Phys. Chem. Chem. Phys. 2011, 13, 12368-12394) is presented, where the self-consistent field (SCF) procedure is replicated on all the parallel processes, each process working on subsets of the global matrices. The key feature of the implementation is an efficient procedure for switching between two matrix distribution schemes, one (integral-driven) optimal for the parallel computation of the matrix elements and another (block-cyclic) optimal for the parallel linear algebra operations. This approach, making both CPU-time and memory scalable with the number of processors used, virtually overcomes at once both time and memory barriers associated with DKS calculations. Performance, portability, and numerical stability of the code are illustrated on the basis of test calculations on three gold clusters of increasing size, an organometallic compound, and a perovskite model. The calculations are performed on a Beowulf and a BlueGene/Q system. PMID:26588521
NASA Astrophysics Data System (ADS)
Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan
2012-06-01
The optimized-effective-potential method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Blügel, A. Görling, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.83.045105 83, 045105 (2011)] we showed that uneconomically large basis sets were required to obtain a smooth local potential without spurious oscillations within the full-potential linearized augmented-plane-wave method. This could be attributed to the slow convergence behavior of the density response function. In this paper, we derive an incomplete-basis-set correction for the response, which consists of two terms: (1) a correction that is formally similar to the Pulay correction in atomic-force calculations and (2) a numerically more important basis response term originating from the potential dependence of the basis functions. The basis response term is constructed from the solutions of radial Sternheimer equations in the muffin-tin spheres. With these corrections the local potential converges at much smaller basis sets, at much fewer states, and its construction becomes numerically very stable. We analyze the improvements for rock-salt ScN and report results for BN, AlN, and GaN, as well as the perovskites CaTiO3, SrTiO3, and BaTiO3. The incomplete-basis-set correction can be applied to other electronic-structure methods with potential-dependent basis sets and opens the perspective to investigate a broad spectrum of problems in theoretical solid-state physics that involve response functions.
Potential energy curves of Li+2 from all-electron EA-EOM-CCSD calculations
NASA Astrophysics Data System (ADS)
Musiał, Monika; Medrek, Magdalena; Kucharski, Stanisław A.
2015-10-01
The electron attachment (EA) equation-of-motion coupled-cluster theory provides description of the states obtained by the attachment of an electron to the reference system. If the reference is assumed to be a doubly ionised cation, then the EA results relate to the singly ionised ion. In the current work, the above scheme is applied to the calculations of the potential energy curves (PECs) of the Li+2 cation adopting the doubly ionised Li2 +2 structure as the reference system. The advantage of such computational strategy relies on the fact that the closed-shell Li2 +2 reference dissociates into closed-shell fragments (Li2 +2 ⇒ Li+ + Li+), hence the RHF (restricted Hartree-Fock) function can be used as the reference in the whole range of interatomic distances. This scheme offers the first principle method without any model or effective potential parameters for the description of the bond-breaking processes. In this study, the PECs and selected spectroscopic constants for 18 electronic states of the Li+2 ion were computed and compared with experimental and other theoretical results. †In honour of Professor Sourav Pal on the occasion of an anniversary in his private and scientific life.
Full potential unsteady computations including aeroelastic effects
NASA Technical Reports Server (NTRS)
Shankar, Vijaya; Ide, Hiroshi
1989-01-01
A unified formulation is presented based on the full potential framework coupled with an appropriate structural model to compute steady and unsteady flows over rigid and flexible configurations across the Mach number range. The unsteady form of the full potential equation in conservation form is solved using an implicit scheme maintaining time accuracy through internal Newton iterations. A flux biasing procedure based on the unsteady sonic reference conditions is implemented to compute hyperbolic regions with moving sonic and shock surfaces. The wake behind a trailing edge is modeled using a mathematical cut across which the pressure is satisfied to be continuous by solving an appropriate vorticity convection equation. An aeroelastic model based on the generalized modal deflection approach interacts with the nonlinear aerodynamics and includes both static as well as dynamic structural analyses capability. Results are presented for rigid and flexible configurations at different Mach numbers ranging from subsonic to supersonic conditions. The dynamic response of a flexible wing below and above its flutter point is demonstrated.
Mitin, Alexander V; van Wüllen, Christoph
2006-02-14
A two-component quasirelativistic Hamiltonian based on spin-dependent effective core potentials is used to calculate ionization energies and electron affinities of the heavy halogen atom bromine through the superheavy element 117 (eka-astatine) as well as spectroscopic constants of the homonuclear dimers of these atoms. We describe a two-component Hartree-Fock and density-functional program that treats spin-orbit coupling self-consistently within the orbital optimization procedure. A comparison with results from high-order Douglas-Kroll calculations--for the superheavy systems also with zeroth-order regular approximation and four-component Dirac results--demonstrates the validity of the pseudopotential approximation. The density-functional (but not the Hartree-Fock) results show very satisfactory agreement with theoretical coupled cluster as well as experimental data where available, such that the theoretical results can serve as an estimate for the hitherto unknown properties of astatine, element 117, and their dimers. PMID:16483205
Supersonic full-potential methods for missile body analysis
NASA Technical Reports Server (NTRS)
Pittman, James L.
1992-01-01
Accounts are presented of representative applications to missile bodies of arbitrary shape of methods based on the steady form of the full potential equation. The NCOREL and SIMP full-potential codes are compared, and their results are evaluated for the cases of an arrow wing and a wing-body configuration. Attention is given to the effect of cross-sectional and longitudinal geometries. Comparisons of surface pressure and longitudinal force and moment data for circular and elliptic bodies have shown that the full-potential methods yielded excellent results in attached-flow conditions. Results are presented for a conical star body, waveriders, the Shuttle Orbiter, and a highly swept wing-body cruising at Mach 4.
Are the Animal Welfare Acts achieving their full potential?
2016-07-30
A decade has passed since the Animal Welfare Act 2006 and the Animal Health and Welfare (Scotland) Act 2006 became law. A session at this year's Animal Welfare Foundation Discussion Forum examined the successes and limitations of the Acts and whether they are working to their full potential. Further discussions centred on the keeping of non-traditional companion animals as pets and whether greater regulation of the pet trade is needed. Laura Honey reports. PMID:27474055
On Approximate Factorization Schemes for Solving the Full Potential Equation
NASA Technical Reports Server (NTRS)
Holst, Terry L.
1997-01-01
An approximate factorization scheme based on the AF2 algorithm is presented for solving the three-dimensional full potential equation for the transonic flow about isolated wings. Two spatial discretization variations are presented, one using a hybrid first-order/second-order-accurate scheme and the second using a fully second-order-accurate scheme. The present algorithm utilizes a C-H grid topology to map the flow field about the wing. One version of the AF2 iteration scheme is used on the upper wing surface and another slightly modified version is used on the lower surface. These two algorithm variations are then connected at the wing leading edge using a local iteration technique. The resulting scheme has improved linear stability characteristics and improved time-like damping characteristics relative to previous implementations of the AF2 algorithm. The presentation is highlighted with a grid refinement study and a number of numerical results.
A Molecular Full-Potential LMTO Calculation for Copper Clusters
NASA Astrophysics Data System (ADS)
Datta, Radhika Prosad; Banerjea, Amitava; Mookerjee, Abhijit; Bhattacharyya, A. K.
We study the electronic properties of small (10-20 atoms) copper clusters using the newly-developed molecular full-potential linearized muffin-tin orbital two-centre-fit (TCF) method of Methfessel and van Schilfgaarde. The geometric structures of the clusters had earlier been determined by us through simulated annealing using the Equivalent Crystal Theory to compute total energies. We report the variation of the binding energy, as obtained from the TCF calculations, with cluster size and compare these to the binding energies determined, for the same structures, from the ECT. We also show the variation of the HOMO-LUMO gap with cluster size, and the pseudo-density of states for select cluster sizes.
A fast, time-accurate unsteady full potential scheme
NASA Technical Reports Server (NTRS)
Shankar, V.; Ide, H.; Gorski, J.; Osher, S.
1985-01-01
The unsteady form of the full potential equation is solved in conservation form by an implicit method based on approximate factorization. At each time level, internal Newton iterations are performed to achieve time accuracy and computational efficiency. A local time linearization procedure is introduced to provide a good initial guess for the Newton iteration. A novel flux-biasing technique is applied to generate proper forms of the artificial viscosity to treat hyperbolic regions with shocks and sonic lines present. The wake is properly modeled by accounting not only for jumps in phi, but also for jumps in higher derivatives of phi, obtained by imposing the density to be continuous across the wake. The far field is modeled using the Riemann invariants to simulate nonreflecting boundary conditions. The resulting unsteady method performs well which, even at low reduced frequency levels of 0.1 or less, requires fewer than 100 time steps per cycle at transonic Mach numbers. The code is fully vectorized for the CRAY-XMP and the VPS-32 computers.
Is the full potential of the biopharmaceutics classification system reached?
Bergström, Christel A S; Andersson, Sara B E; Fagerberg, Jonas H; Ragnarsson, Gert; Lindahl, Anders
2014-06-16
In this paper we analyse how the biopharmaceutics classification system (BCS) has been used to date. A survey of the literature resulted in a compilation of 242 compounds for which BCS classes were reported. Of these, 183 compounds had been reported to belong to one specific BCS class whereas 59 compounds had been assigned to multiple BCS classes in different papers. Interestingly, a majority of the BCS class 2 compounds had fraction absorbed (FA) values >85%, indicating that they were completely absorbed after oral administration. Solubility was computationally predicted at pH 6.8 for BCS class 2 compounds to explore the impact of the pH of the small intestine, where most of the absorption occurs, on the solubility. In addition, the solubilization capacity of lipid aggregates naturally present in the intestine was studied computationally and experimentally for a subset of 12 compounds. It was found that all acidic compounds with FA>85% were completely dissolved in the pH of the small intestine. Further, lipids at the concentration used in fasted state simulated intestinal fluid (FaSSIF) dissolved the complete dose given of the most lipophilic (logD6.5>3) compounds studied. Overall, biorelevant dissolution media (pure buffer of intestinal pH or FaSSIF) identified that for 20 of the 29 BCS class 2 compounds with FA>85% the complete dose given orally would be dissolved. These results indicate that a more relevant pH restriction for acids and/or dissolution medium with lipids present better forecast solubility-limited absorption in vivo than the presently used BCS solubility criterion. The analysis presented herein further strengthens the discussion on the requirement of more physiologically relevant dissolution media for the in vitro solubility classification performed to reach the full potential of the BCS. PMID:24075971
Wake coupling to full potential rotor analysis code
NASA Technical Reports Server (NTRS)
Torres, Francisco J.; Chang, I-Chung; Oh, Byung K.
1990-01-01
The wake information from a helicopter forward flight code is coupled with two transonic potential rotor codes. The induced velocities for the near-, mid-, and far-wake geometries are extracted from a nonlinear rigid wake of a standard performance and analysis code. These, together with the corresponding inflow angles, computation points, and azimuth angles, are then incorporated into the transonic potential codes. The coupled codes can then provide an improved prediction of rotor blade loading at transonic speeds.
Examining the Full Potential of the Extended School
ERIC Educational Resources Information Center
Orchard, Linda
2007-01-01
This paper describes a project aimed at helping children and their families achieve their potential. It is based in an area of high social disadvantage. The authors explain how parenting classes held at a community college (a comprehensive school with provision for adult education), have led to the development of a suite of courses leading to…
Full-potential modeling of blade-vortex interactions
NASA Technical Reports Server (NTRS)
Jones, H. E.; Caradonna, F. X.
1986-01-01
A comparison is made of four different models for predicting the unsteady loading induced by a vortex passing close to an airfoil. (1) The first model approximates the vortex effect as a change in the airfoil angle of attack. (2) The second model is related to the first but, instead of imposing only a constant velocity on the airfoil, the distributed effect of the vortex is computed and used. This is analogous to a lifting surface method. (3) The third model is to specify a branch cut discontinuity in the potential field. The vortex is modeled as a jump in potential across the branch cut, the edge of which represents the center of the vortex. (4) The fourth method models the vortex expressing the potential as the sum of a known potential due to the vortex and an unknown perturbation due to the airfoil. The purpose of the current study is to investigate the four vortex models described above and to determine their relative merits and suitability for use in large three-dimensional codes.
NASA Astrophysics Data System (ADS)
Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan
2015-12-01
We present a methodology to calculate frequency and momentum dependent all-electron response functions determined within Kohn-Sham density functional theory. It overcomes the main obstacle in calculating response functions in practice, which is the slow convergence with respect to the number of unoccupied states and the basis-set size. In this approach, the usual sum-over-states expression of perturbation theory is complemented by the response of the orbital basis functions, explicitly constructed by radial integrations of frequency-dependent Sternheimer equations. To an essential extent an infinite number of unoccupied states are included in this way. Furthermore, the response of the core electrons is treated virtually exactly, which is out of reach otherwise. The method is an extension of the recently introduced incomplete-basis-set correction (IBC) [Betzinger et al., Phys. Rev. B 85, 245124 (2012), 10.1103/PhysRevB.85.245124; Phys. Rev. B 88, 075130 (2013), 10.1103/PhysRevB.88.075130] to the frequency and momentum domain. We have implemented the generalized IBC within the all-electron full-potential linearized augmented-plane-wave method and demonstrate for rocksalt BaO the improved convergence of the dynamical Kohn-Sham polarizability. We apply this technique to compute (a) quasiparticle energies employing the COHSEX approximation for the self-energy of many-body perturbation theory and (b) all-electron RPA correlation energies. It is shown that the favorable convergence of the polarizability is passed over to the COHSEX and RPA calculation.
Label-free all-electronic biosensing in microfluidic systems
NASA Astrophysics Data System (ADS)
Stanton, Michael A.
Label-free, all-electronic detection techniques offer great promise for advancements in medical and biological analysis. Electrical sensing can be used to measure both interfacial and bulk impedance changes in conducting solutions. Electronic sensors produced using standard microfabrication processes are easily integrated into microfluidic systems. Combined with the sensitivity of radiofrequency electrical measurements, this approach offers significant advantages over competing biological sensing methods. Scalable fabrication methods also provide a means of bypassing the prohibitive costs and infrastructure associated with current technologies. We describe the design, development and use of a radiofrequency reflectometer integrated into a microfluidic system towards the specific detection of biologically relevant materials. We developed a detection protocol based on impedimetric changes caused by the binding of antibody/antigen pairs to the sensing region. Here we report the surface chemistry that forms the necessary capture mechanism. Gold-thiol binding was utilized to create an ordered alkane monolayer on the sensor surface. Exposed functional groups target the N-terminus, affixing a protein to the monolayer. The general applicability of this method lends itself to a wide variety of proteins. To demonstrate specificity, commercially available mouse anti- Streptococcus Pneumoniae monoclonal antibody was used to target the full-length recombinant pneumococcal surface protein A, type 2 strain D39 expressed by Streptococcus Pneumoniae. We demonstrate the RF response of the sensor to both the presence of the surface decoration and bound SPn cells in a 1x phosphate buffered saline solution. The combined microfluidic sensor represents a powerful platform for the analysis and detection of cells and biomolecules.
Rapid Bacterial Detection via an All-Electronic CMOS Biosensor.
Nikkhoo, Nasim; Cumby, Nichole; Gulak, P Glenn; Maxwell, Karen L
2016-01-01
The timely and accurate diagnosis of infectious diseases is one of the greatest challenges currently facing modern medicine. The development of innovative techniques for the rapid and accurate identification of bacterial pathogens in point-of-care facilities using low-cost, portable instruments is essential. We have developed a novel all-electronic biosensor that is able to identify bacteria in less than ten minutes. This technology exploits bacteriocins, protein toxins naturally produced by bacteria, as the selective biological detection element. The bacteriocins are integrated with an array of potassium-selective sensors in Complementary Metal Oxide Semiconductor technology to provide an inexpensive bacterial biosensor. An electronic platform connects the CMOS sensor to a computer for processing and real-time visualization. We have used this technology to successfully identify both Gram-positive and Gram-negative bacteria commonly found in human infections. PMID:27618185
Numerical computation of transonic flow governed by the full-potential equation
NASA Technical Reports Server (NTRS)
Holst, T. L.
1983-01-01
Numerical solution techniques for solving transonic flow fields governed by the full potential equation are discussed. In a general sense relaxation schemes suitable for the numerical solution of elliptic partial differential equations are presented and discussed with emphasis on transonic flow applications. The presentation can be divided into two general categories: An introductory treatment of the basic concepts associated with the numerical solution of elliptic partial differential equations and a more advanced treatment of current procedures used to solve the full potential equation for transonic flow fields. The introductory material is presented for completeness and includes a brief introduction (Chapter 1), governing equations (Chapter 2), classical relaxation schemes (Chapter 3), and early concepts regarding transonic full potential equation algorithms (Chapter 4).
Comparison of the full potential and Euler formulations for computing transonic airfoil flows
NASA Technical Reports Server (NTRS)
Flores, J.; Barton, J.; Holst, T. L.; Pulliam, T.
1984-01-01
A quantitative comparison between the Euler and full potential formulations with respect to speed and accuracy is presented. The robustness of the codes used is tested by a number of transonic airfoil cases. The computed results are from four transonic airfoil computer codes. The full potential codes use fully implicit iteration algorithms. The first Euler code uses a fully implicit ADI iteration scheme. The second Euler code uses an explicit Runge Kutta time stepping algorithm which is enhanced by a multigrid convergence acceleration scheme. Quantitative comparisons are made using various plots of lift coefficient versus the average mesh spacing along the airfoil. Besides yielding an asymptotic limit to the lift coefficient, these results also demonstrate the truncation error behavior of the various codes. Quantitative conclusions regarding the full potential and Euler formulations with respect to accuracy, speed, and robustness can be presented.
Entropy condition satisfying approximations for the full potential equations of transonic flow
NASA Technical Reports Server (NTRS)
Osher, S.; Whitlow, W., Jr.; Hafez, M. M.
1984-01-01
A class of conservative difference approximations for the steady full potential equation was presented. They are, in general, easier to program than the usual density biasing algorithms, and in fact, differ only slightly from them. Rigorous proof indicated that these new schemes satisfied a new discrete entropy inequality, which ruled out expansion shocks, and that they have sharp, steady, discrete shocks. A key tool in the analysis is the construction of a new entropy inequality for the full potential equation itself. Results of some numerical experiments using the new schemes are presented.
Entropy condition satisfying approximations for the full potential equation of transonic flow
NASA Technical Reports Server (NTRS)
Osher, S.; Hafez, M.; Whitlow, W., Jr.
1985-01-01
A class of conservative difference approximations for the steady full potential equation was presented. They are, in general, easier to program than the usual density biasing algorithms, and in fact, differ only slightly from them. Rigorous proof indicated that these new schemes satisfied a new discrete entropy inequality, which ruled out expansion shocks, and that they have sharp, steady, discrete shocks. A key tool in the analysis is the construction of a new entropy inequality for the full potential equation itself. Results of some numerical experiments using the new schemes are presented.
Relaxation of Actinide Surfaces: An All Electron Study
NASA Astrophysics Data System (ADS)
Atta-Fynn, Raymond; Dholabhai, Pratik; Ray, Asok
2006-10-01
Fully relativistic full potential density functional calculations with a linearized augmented plane wave plus local orbitals basis (LAPW + lo) have been performed to investigate the relaxations of heavy actinide surfaces, namely the (111) surface of fcc δ-Pu and the (0001) surface of dhcp Am using WIEN2k. This code uses the LAPW + lo method with the unit cell divided into non-overlapping atom-centered spheres and an interstitial region. The APW+lo basis is used to describe all s, p, d, and f states and LAPW basis to describe all higher angular momentum states. Each surface was modeled by a three-layer periodic slab separated by 60 Bohr vacuum with four atoms per surface unit cell. In general, we have found a contraction of the interlayer separations for both Pu and Am. We will report, in detail, the electronic and geometric structures of the relaxed surfaces and comparisons with the respective non-relaxed surfaces.
NASA Technical Reports Server (NTRS)
Toncich, S. S.; Collin, R. E.; Bhasin, K. B.
1993-01-01
A technique for a full wave characterization of microstrip open end discontinuities fabricated on uniaxial anisotropic substrates using potential theory is presented. The substrate to be analyzed is enclosed in a cutoff waveguide, with the anisotropic axis aligned perpendicular to the air-dielectric interface. A full description of the sources on the microstrip line is included with edge conditions built in. Extention to other discontinuities is discussed.
Inc., Geostellar,
2012-02-15
The WV Team will design and demonstrate a complete set of systems and processes for automating the identification of residential and light commercial solar opportunities, evaluating project finance options, securing permits and arranging for interconnections to the utility grid. These operations will be supported by the predictive qualification and feasibility of residential and light commercial solar energy opportunities in WV based on the current solar LCOE and potential state-wide policy initiatives. Through the WV Department of Commerce and its Division of Energy, the WV Team will coordinate with all 55 county development authorities in West Virginia, as well as a number of local and municipal authorities responsible for zoning and building code ordinances to support and implement a statewide, integrated set of regulations and administrative services. Additionally the WV Team will work with the State administration and legislature to develop incentives that will promote the financing of residential and light commercial solar projects.
How to Help Children with Learning Differences Reach Their Full Potential
ERIC Educational Resources Information Center
Lavoie, Theresa
2008-01-01
This article is the third part of a 10-part series that explores Attention Deficit Hyperactivity Disorder (ADHD). It offers and discusses tips on how to help children with learning differences reach their full potential. These include: (1) start with good nutrition; (2) be sure your child is exercising; (3) make sure your child is getting enough…
A new consistent spatial differencing scheme for the transonic full-potential equation
NASA Technical Reports Server (NTRS)
Flores, J.; Holst, T. L.; Kwak, D.; Batiste, D. M.
1983-01-01
A new spatial differencing scheme for the transonic full-potential equation in conservative form has been developed. This scheme guarantees zero truncation error on any curvilinear mesh for freestream flows in either two- or three-space dimensions. Solutions obtained with this new differencing scheme, away from freestream regions, exhibit greatly improved accuracy, especially for nonsmooth or singular meshes.
Numerical solution of the full potential equation using a chimera grid approach
NASA Technical Reports Server (NTRS)
Holst, Terry L.
1995-01-01
A numerical scheme utilizing a chimera zonal grid approach for solving the full potential equation in two spatial dimensions is described. Within each grid zone a fully-implicit approximate factorization scheme is used to advance the solution one interaction. This is followed by the explicit advance of all common zonal grid boundaries using a bilinear interpolation of the velocity potential. The presentation is highlighted with numerical results simulating the flow about a two-dimensional, nonlifting, circular cylinder. For this problem, the flow domain is divided into two parts: an inner portion covered by a polar grid and an outer portion covered by a Cartesian grid. Both incompressible and compressible (transonic) flow solutions are included. Comparisons made with an analytic solution as well as single grid results indicate that the chimera zonal grid approach is a viable technique for solving the full potential equation.
Relaxation and approximate factorization methods for the unsteady full potential equation
NASA Technical Reports Server (NTRS)
Shankar, V.; Ide, H.; Gorski, J.
1984-01-01
The unsteady form of the full potential equation is solved in conservation form, using implicit methods based on approximate factorization and relaxation schemes. A local time linearization for density is introduced to enable solution to the equation in terms of phi, the velocity potential. A novel flux-biasing technique is applied to generate proper forms of the artificial viscosity, to treat hyperbolic regions with shocks and sonic lines present. The wake is properly modeled by accounting not only for jumps in phi, but also for jumps in higher derivatives of phi obtained from requirements of density continuity. The far field is modeled using the Riemann invariants to simulate nonreflecting boundary conditions. Results are presented for flows over airfoils, cylinders, and spheres. Comparisons are made with available Euler and full potential results.
Solution of steady and unsteady transonic-vortex flows using Euler and full-potential equations
NASA Technical Reports Server (NTRS)
Kandil, Osama A.; Chuang, Andrew H.; Hu, Hong
1989-01-01
Two methods are presented for inviscid transonic flows: unsteady Euler equations in a rotating frame of reference for transonic-vortex flows and integral solution of full-potential equation with and without embedded Euler domains for transonic airfoil flows. The computational results covered: steady and unsteady conical vortex flows; 3-D steady transonic vortex flow; and transonic airfoil flows. The results are in good agreement with other computational results and experimental data. The rotating frame of reference solution is potentially efficient as compared with the space fixed reference formulation with dynamic gridding. The integral equation solution with embedded Euler domain is computationally efficient and as accurate as the Euler equations.
Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane.
Li, Jun; Guo, Hua
2016-05-19
A full-dimensional potential energy surface is developed for dioxirane based on a high-fidelity fit of ∼46,000 ab initio points at the CCSD(T)-F12a/AVTZ level. The ro-vibrational levels of dioxirane were computed using the MULTIMODE method on this potential energy surface, and the agreement with the available experimental microwave spectrum is quite satisfactory. In addition, dipole moment surfaces have been constructed from ab initio data, and they allow the prediction of the infrared (IR) spectrum. PMID:26422048
Full potential methods for analysis/design of complex aerospace configurations
NASA Technical Reports Server (NTRS)
Shankar, Vijaya; Szema, Kuo-Yen; Bonner, Ellwood
1986-01-01
The steady form of the full potential equation, in conservative form, is employed to analyze and design a wide variety of complex aerodynamic shapes. The nonlinear method is based on the theory of characteristic signal propagation coupled with novel flux biasing concepts and body-fitted mapping procedures. The resulting codes are vectorized for the CRAY XMP and the VPS-32 supercomputers. Use of the full potential nonlinear theory is demonstrated for a single-point supersonic wing design and a multipoint design for transonic maneuver/supersonic cruise/maneuver conditions. Achievement of high aerodynamic efficiency through numerical design is verified by wind tunnel tests. Other studies reported include analyses of a canard/wing/nacelle fighter geometry.
A full-potential approach to the relativistic single-site Green's function.
Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Malcolm Stocks, G
2016-09-01
One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this paper we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. The code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potential effects in group V elements and noble metals are thoroughly investigated. PMID:27388858
A full-potential approach to the relativistic single-site Green’s function
NASA Astrophysics Data System (ADS)
Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm
2016-09-01
One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this paper we demonstrate a new formalism to calculate the relativistic full-potential single-site Green’s function. We implement this method to calculate the single-site density of states and electron charge densities. The code is rigorously tested and with the help of Krein’s theorem, the relativistic effects and full potential effects in group V elements and noble metals are thoroughly investigated.
Application of a Chimera Full Potential Algorithm for Solving Aerodynamic Problems
NASA Technical Reports Server (NTRS)
Holst, Terry L.; Kwak, Dochan (Technical Monitor)
1997-01-01
A numerical scheme utilizing a chimera zonal grid approach for solving the three dimensional full potential equation is described. Special emphasis is placed on describing the spatial differencing algorithm around the chimera interface. Results from two spatial discretization variations are presented; one using a hybrid first-order/second-order-accurate scheme and the second using a fully second-order-accurate scheme. The presentation is highlighted with a number of transonic wing flow field computations.
NASA Technical Reports Server (NTRS)
Steger, J. L.; Caradonna, F. X.
1980-01-01
An implicit finite difference procedure is developed to solve the unsteady full potential equation in conservation law form. Computational efficiency is maintained by use of approximate factorization techniques. The numerical algorithm is first order in time and second order in space. A circulation model and difference equations are developed for lifting airfoils in unsteady flow; however, thin airfoil body boundary conditions have been used with stretching functions to simplify the development of the numerical algorithm.
Comparison of Euler and full potential marching techniques for flows over complex configurations
NASA Technical Reports Server (NTRS)
Szema, K. Y.; Chakravarthy, S. R.; Shankar, V.; Byerly, J.
1986-01-01
Two recently developed aerodynamic prediction techniques based on the steady full potential equation and the unsteady Euler equations have been applied to a variety of three-dimensional supersonic flow problems exhibiting embedded subsonic regions. Both techniques utilize planar Gauss-Seidel relaxation in the marching direction and approximate factorization in the cross-flow plane. A conservative switching scheme and flux bias technique are employed in the full potential method to transition from the supersonic marching procedure to a subsonic relaxation algorithm and vice versa. A new unified approach with finite volume, high accuracy (up to third order) Total Variation Diminishing formulation (based on Roe's scheme) is used in the Euler solver. In the supersonic regions of the flow an 'infinitely large' time step is employed, and a finite time step is applied in the subsonic regions of the flow to reach the steady-state as a time-asymptote. Numerical solutions are obtained for a number of complex configurations, including: (1) an elliptic waverider, (2) a realistic fighter configuration, (3) the Space Shuttle, and (4) a Shuttle-like configuration. Both the Full Potential and Euler numerical results are in good agreement with available experimental data.
An entropy correction method for unsteady full potential flows with strong shocks
NASA Technical Reports Server (NTRS)
Whitlow, W., Jr.; Hafez, M. M.; Osher, S. J.
1986-01-01
An entropy correction method for the unsteady full potential equation is presented. The unsteady potential equation is modified to account for entropy jumps across shock waves. The conservative form of the modified equation is solved in generalized coordinates using an implicit, approximate factorization method. A flux-biasing differencing method, which generates the proper amounts of artificial viscosity in supersonic regions, is used to discretize the flow equations in space. Comparisons between the present method and solutions of the Euler equations and between the present method and experimental data are presented. The comparisons show that the present method more accurately models solutions of the Euler equations and experiment than does the isentropic potential formulation.
Zeller, Rudolf
2013-03-13
Although the full-potential Korringa-Kohn-Rostoker Green function method yields accurate results for many physical properties, the convergence of calculated total energies with respect to the angular momentum cutoff is usually considered to be less satisfactory. This is surprising because accurate single-particle energies are expected if they are calculated by Lloyd's formula and because accurate densities and hence accurate double-counting energies should result from the total energy variational principle. It is shown how the concept of projection potentials can be used as a tool to analyse the convergence behaviour. The key factor blocking fast convergence is identified and it is illustrated how total energies can be improved with only a modest increase of computing time. PMID:23396831
A full potential inverse method based on a density linearization scheme for wing design
NASA Technical Reports Server (NTRS)
Shankar, V.
1982-01-01
A mixed analysis inverse procedure based on the full potential equation in conservation form was developed to recontour a given base wing to produce density linearization scheme in applying the pressure boundary condition in terms of the velocity potential. The FL030 finite volume analysis code was modified to include the inverse option. The new surface shape information, associated with the modified pressure boundary condition, is calculated at a constant span station based on a mass flux integration. The inverse method is shown to recover the original shape when the analysis pressure is not altered. Inverse calculations for weakening of a strong shock system and for a laminar flow control (LFC) pressure distribution are presented. Two methods for a trailing edge closure model are proposed for further study.
Transonic solutions for a multielement airfoil using the full-potential equation
NASA Technical Reports Server (NTRS)
Flores, J.; Holst, T. L.; Sorenson, R. L.
1984-01-01
Transonic flow solutions are obtained over a multielement airfoil (augmentor-wing) using the full-potential equation. Solutions obtained for a subcritical case and a strong shock case show good quantitative agreement with experiment in regions not dominated by viscous effects. In those regions where viscous effects are dominant, the results are still in good qualitative agreement. For the strong shock case, Mach number and angle-of-attack corrections were necessary to match experimental coefficient of lift. Typical results from the transonic augmentor-wing Potential Code on the Cray-1S computer require about 10 sec of CPU time for a three-order-of-magnitude drop in the maximum residual. The speed with which solutions can be generated, and the associated low cost, will make this code a practical tool for the design aerodynamicist.
Testing a full-range soil-water retention function in modeling water potential and temperature
Andraski, B.J.; Jacobson, E.A.
2000-01-01
Recent work has emphasized development of full-range water-retention functions that are applicable under both wet and dry soil conditions, but evaluation of such functions in numerical modeling has been limited. Here we show that simulations using the Rossi-Nimmo (RN) full-range function compared favorably with those using the common Brooks-Corey function and that the RN function can improve prediction of water potentials in near-surface soil, particularly under dry conditions. Simulations using the RN function also improved prediction of temperatures throughout the soil profile. Such improvements could be important for calculations of liquid and vapor flow in near-surface soils and in deep unsaturated zones of arid and semiarid regions.
A full-potential approach to the relativistic single-site Green's function
Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, George Malcolm
2016-07-07
One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potentialmore » effects in group V elements and noble metals are thoroughly investigated.« less
NASA Technical Reports Server (NTRS)
Thomas, S. D.; Holst, T. L.
1985-01-01
A full-potential steady transonic wing flow solver has been modified so that freestream density and residual are captured in regions of constant velocity. This numerically precise freestream consistency is obtained by slightly altering the differencing scheme without affecting the implicit solution algorithm. The changes chiefly affect the fifteen metrics per grid point, which are computed once and stored. With this new method, the outer boundary condition is captured accurately, and the smoothness of the solution is especially improved near regions of grid discontinuity.
Electronic and magnetic properties of Cr doped graphene; Full potential approach
Thakur, Jyoti Kashyap, Manish K.; Saini, Hardev S.
2015-08-28
The electronic and magnetic properties of pristine and Cr doped graphene have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method based on Density Functional Theory (DFT). The exchange and correlation (XC) effects were taken into account by generalized gradient approximation (GGA). The calculated results show that Cr doping introduces appropriate magnetic moment on graphene. The p-d interaction between 3d states of Cr atom and p-states of C atom are responsible for half metallicity in graphene. The calculated Half-metallic behavior of Cr-doped graphene makes it an ideal candidate for spintronic applications.
Artificial compressibility methods for numerical solutions of transonic full potential equation
NASA Technical Reports Server (NTRS)
Hafez, M.; Murman, E.; South, J.
1979-01-01
New methods for transonic flow computations based on the full potential equation in conservation form are presented. The idea is to modify slightly the density (due to the artificial viscosity in the supersonic region), and solve the resulting elliptic-like problem iteratively. It is shown that standard discretization techniques (central differencing) as well as some standard iterative procedures (SOR, ADI, and explicit methods) are applicable to the modified transonic mixed-type equation. Calculations of transonic flows around cylinders and airfoils are discussed with special emphasis on the explicit methods that are suitable for vector processing on the STAR 100 computer.
NASA Technical Reports Server (NTRS)
Van Dalsem, W. R.; Steger, J. L.
1983-01-01
A new, fast, direct-inverse, finite-difference boundary-layer code has been developed and coupled with a full-potential transonic airfoil analysis code via new inviscid-viscous interaction algorithms. The resulting code has been used to calculate transonic separated flows. The results are in good agreement with Navier-Stokes calculations and experimental data. Solutions are obtained in considerably less computer time than Navier-Stokes solutions of equal resolution. Because efficient inviscid and viscous algorithms are used, it is expected this code will also compare favorably with other codes of its type as they become available.
Relativistic Green's Functions in Full-Potential Multiple-Scattering Theory
NASA Astrophysics Data System (ADS)
Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm
The Green's functions play a central role in MST based KKR method. Obtaining the Green's functions by solving the Dirac equation is appealing since it naturally incorporated the electron spin and the spin-orbit coupling effects. Here we implemented the full-potential relativistic KKR method using a technique called the sine and cosine matrices formalism. The charge density and the density of states of some pure element crystals have been calculated. Different expressions of the Green's functions have been investigated for numerical benefits.
NASA Technical Reports Server (NTRS)
Farrell, C.; Adamczyk, J.
1981-01-01
The three-dimensional flow in a turbomachinery blade row was approximated by correcting for streamtube convergence and radius change in the throughflow direction. The method is a fully conservative solution of the full potential equation incorporating the finite volume technique on body fitted periodic mesh, with an artificial density imposed in the transonic region to insure stability and the capture of shock waves. Comparison of results for several supercritical blades shows good agreement with their hodograph solutions. Other calculations for these profiles as well as standard NACA blade sections indicate that this is a useful scheme analyzing both the design and off-design performance of turbomachinery blading.
NASA Technical Reports Server (NTRS)
Elbanna, Hesham M.; Carlson, Leland A.
1992-01-01
The quasi-analytical approach is applied to the three-dimensional full potential equation to compute wing aerodynamic sensitivity coefficients in the transonic regime. Symbolic manipulation is used to reduce the effort associated with obtaining the sensitivity equations, and the large sensitivity system is solved using 'state of the art' routines. Results are compared to those obtained by the direct finite difference approach and both methods are evaluated to determine their computational accuracy and efficiency. The quasi-analytical approach is shown to be accurate and efficient for large aerodynamic systems.
NASA Technical Reports Server (NTRS)
Laming, J. Martin; Drake, J. J.; Widing, Kenneth G.
1995-01-01
In this paper we reanalayze the full-disk quiet-sun spectrum of Mallinovsky & Heroux (1973) with modern atomic data. The purposes of this are to check our atomic data and methods in other investigations using data from nearby stars obtained with the NASA Extreme Ultraviolet Explorer (EUVE) satellite, and to confirm that the solar first ionization potential (FIP) effect investigated by previous authors studying discrete solar regions is the same as that found in full-disk spectra. We recover the usual solar FIP effect of a coronal abundance enhancement of elements with a low FIP of a factor approximately 3-4 for lines formed at temperatures greater than approximately 10(exp 6) K. For lower temperatures, the FIP effect seems to be substantially smaller, in qualitative agreement with other data. Comparing our full-disk result with those from discrete solar structures suggest that the FIP effect is a function of altitude, with the lower temperature full-disk emission being dominated by the super-granulation network. We also compare the recent ionization balance of Arnaud & Raymond (1992) with that of Arnaud & Rothenflug (1985).
Full potential integral solution for transonic flows with and without embedded Euler domains
NASA Technical Reports Server (NTRS)
Kandil, Osama A.; Hu, Hong
1987-01-01
Two methods are presented to solve for the transonic airfoil flow problems. The first method is based on the integral equation solution of the full-potential equation in terms of the velocity field, and a Shock Capturing-Shock Fitting (SCSF) scheme has been developed. The SCSF-scheme consists of a shock-capturing part and a shock-fitting part in which shock panels are introduced at the shock location. The sock panels are fitted and crossed by using the Rankine-Hugoniot relations. The second method is based on coupling the integral equation of the full-potential equation with the pseudo time integration of Euler equations in a small embedded region around the shock. The integral solution provides the initial and boundary conditions for the Euler domain. This scheme is named as the Integral Equation-Embedded Euler (IEEE) scheme. The two methods are applied to NACA 0012 and NACA 64A010A over a wide range of Mach numbers, and the reults are in good agreement with the experimental data and other computational results. The schemes converge within a number of iterations which is one-order of magnitude less than the finite-difference schemes.
A full potential flow analysis with realistic wake influence for helicopter rotor airload prediction
NASA Technical Reports Server (NTRS)
Egolf, T. Alan; Sparks, S. Patrick
1987-01-01
A 3-D, quasi-steady, full potential flow solver was adapted to include realistic wake influence for the aerodynamic analysis of helicopter rotors. The method is based on a finite difference solution of the full potential equation, using an inner and outer domain procedure for the blade flowfield to accommodate wake effects. The nonlinear flow is computed in the inner domain region using a finite difference solution method. The wake is modeled by a vortex lattice using prescribed geometry techniques to allow for the inclusion of realistic rotor wakes. The key feature of the analysis is that vortices contained within the finite difference mesh (inner domain) were treated with a vortex embedding technique while the influence of the remaining portion of the wake (in the outer domain) is impressed as a boundary condition on the outer surface of the finite difference mesh. The solution procedure couples the wake influence with the inner domain solution in a consistent and efficient solution process. The method has been applied to both hover and forward flight conditions. Correlation with subsonic and transonic hover airload data is shown which demonstrates the merits of the approach.
Buhler, Sofie; Tedeschi, Tullia; Faccini, Andrea; Garino, Cristiano; Arlorio, Marco; Dossena, Arnaldo; Sforza, Stefano
2015-01-01
Non-specific lipid transfer proteins (nsLTP) were shown to be among the most significant allergens, in particular in several fruits belonging to the Rosaceae family. The molecular features of LTPs, such as the presence of eight cysteine residues forming four disulfide bridges, confer a compact structure, decreasing the probability of degradation due to cooking or digestion, thereby increasing the chance of systemic absorption and severe allergic reactions. Few studies on LTP-induced allergies regarding almond (Prunus dulcis L) are available in the literature. In the present work, we describe for the first time the extraction and purification of an almond LTP, achieving its full characterisation by using liquid chromatography and exact mass spectrometry; the full sequence was identified by means of LC-ESI-Orbitrap-MS applying a bottom-up approach. The characterised protein consists of 92 amino acids and has a calculated exact MW of 9579.0. The presence of four disulfide bridges was confirmed after reduction, as shown by a mass increment of 8 Da. Finally, its potential allergenicity was confirmed via an in silico approach. The results presented here demonstrate the enormous potential of advanced MS techniques for obtaining high-quality structural and functional data of allergenic proteins in a short time. PMID:25658292
Evaluation of Potential Factors Predicting Attainment of Full Gavage Feedings in Preterm Infants
Shulman, Robert J.; Ou, Ching-Nan; Smith, E. O'Brian
2010-01-01
Background The clinical measures of gastric residuals and abdominal distention are often used to guide feeding in preterm infants, but there are few data demonstrating their usefulness. Similarly, techniques are now available to investigate gastrointestinal (GI) function noninvasively and safely, but their ability to predict attainment of full gavage feedings and/or feeding volume in preterm infants is unclear. Objective: We sought to determine prospectively the potential relationships of attainment of full gavage feedings and feeding volume with clinical measures and noninvasive GI tests. Methods Fifty preterm infants were followed prospectively. Daily tally was taken of gavage feeding intake, gastric residual volumes (GRVs; milliliters per day, number of GRVs >50% of the previous feeding volume, and number of GRVs >2 ml/kg), and abdominal distention. Infants underwent repeated measurement of lactase activity, GI permeability, fecal calprotectin concentration, and gastric emptying. Results The number of GRVs >2 ml/kg tended to decrease with postnatal age (p = 0.06). Lactase activity and feeding volume in milliliters per kilogram per day prior to achieving full feedings were correlated (p = 0.007, β = 0.164). There was no correlation between feeding outcomes and GRV (ml/day), GRV >50%, GRV >2 ml/kg, small bowel, colonic, or whole bowel permeability, fecal calprotectin concentration, gastric emptying, or abdominal distention. Conclusions GRV is unreliable in predicting attainment of full gavage feeding. Lactase activity is related to feeding volume. However, other noninvasive GI tests utilized were not predictive. These data cast doubt upon the utility of GRV in guiding feeding therapy. Randomized trials of different GRV management protocols are needed. PMID:20588069
Electronic and magnetic properties of Mo doped graphene; full potential approach
Thakur, Jyoti Kashyap, Manish K.; Singh, Mukhtiyar; Saini, Hardev S.
2015-05-15
The electronic and magnetic properties of Pristine and Mo doped Graphene have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method based on Density Functional Theory (DFT). The exchange and correlation (XC) effects were taken into account by generalized gradient approximation (GGA). The calculated results show that Mo doping creates magnetism in Graphene by shifting the energy levels at E{sub F} and opens up a channel for Graphene to be used in real nanoscale device applications. The unpaired d-electrons of Mo atom are responsible for induced magnetism in Graphene. Magnetic ordering created in Graphene in this way makes it suitable for recording media, magnetic sensors, magnetic inks and spintronic devices.
On the Design of Lifting Airfoils with High Critical Mach Number Using Full Potential Theory
NASA Astrophysics Data System (ADS)
Kropinski, M. C. A.
We wish to construct airfoils that have the highest free-stream Mach number for a given set of geometric constraints for which the flow is nowhere supersonic. Nonlifting airfoils that maximize the critical Mach number for a given cross-sectional area are known to possess long sonic segments at their critical speed. To construct lifting airfoils, we proceed under the conjecture that an airfoil with a high value of has the longest possible arc length of sonic velocity over its upper and lower surface. In Kropinski etal. (1995) the lifting problem was tackled in transonic small-disturbance theory. In this paper we numerically construct lifting airfoils with high using the full potential theory and we show that these airfoils have significantly higher than some standard airfoils. We also construct airfoils with higher values of the lift coefficient, by relaxing the speed constraint on the lower surface of the airfoil to have a value less than sonic.
Parallel Newton-Krylov-Schwarz algorithms for the transonic full potential equation
NASA Technical Reports Server (NTRS)
Cai, Xiao-Chuan; Gropp, William D.; Keyes, David E.; Melvin, Robin G.; Young, David P.
1996-01-01
We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The overall algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, is robust and, economical for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report their effect on numerical convergence rate, overall execution time, and parallel efficiency on a distributed-memory parallel computer.
Numerical calculation of steady inviscid full potential compressible flow about wind turbine blades
NASA Technical Reports Server (NTRS)
Dulikravich, D. S.
1980-01-01
The air flow through a propeller-type wind turbine rotor is characterized by three-dimensional rotating cascade effects about the inner portions of the rotor blades and compressibility effects about the tip regions of the blades. In the case of large rotor diameter and/or increased rotor angular speed, the existence of small supersonic zones terminated by weak shocks is possible. An exact nonlinear mathematical model (called a steady Full Potential Equation - FPE) that accounts for the above phenomena has been rederived. An artificially time dependent version of FPE was iteratively solved by a finite volume technique involving an artificial viscosity and a three-level consecutive mesh refinement. The exact boundary conditions were applied by generating a boundary conforming periodic computation mesh.
Hovering rotor airload prediction using a full potential flow analysis with realistic wake geometry
NASA Technical Reports Server (NTRS)
Egolf, T. A.; Sparks, S. P.
1985-01-01
A three-dimensional, full potential flow analysis with realistic hover wake geometry is presented for the prediction of hovering rotor airloads. The method of analysis is based on the concept of matching inner and outer domain solutions in three dimensions. The inner domain nonlinear solution is obtained using a finite difference analysis and the outer domain solution is based on prescribed wake methodology. This formulation which includes three-dimensional wake influence, was initially validated using a fixed-wing analysis, and has been extended to hovering rotor flight. Detailed chordwise and spanwise loading results are compared with subsonic and transonic test results from two rotor configurations to illustrate the predictive capabilities of the analysis. The extension of the method to steady-level forward flight is also discussed.
Transonic flow analysis for rotors. Part 2: Three-dimensional, unsteady, full-potential calculation
NASA Technical Reports Server (NTRS)
Chang, I. C.
1985-01-01
A numerical method is presented for calculating the three-dimensional unsteady, transonic flow past a helicopter rotor blade of arbitrary geometry. The method solves the full-potential equations in a blade-fixed frame of reference by a time-marching implicit scheme. At the far-field, a set of first-order radiation conditions is imposed, thus minimizing the reflection of outgoing wavelets from computational boundaries. Computed results are presented to highlight radial flow effects in three dimensions, to compare surface pressure distributions to quasi-steady predictions, and to predict the flow field on a swept-tip blade. The results agree well with experimental data for both straight- and swept-tip blade geometries.
NASA Technical Reports Server (NTRS)
Jones, K. M.
1983-01-01
A nonlinear aerodynamic prediction technique which solves the conservative full potential equation has been applied to the analysis of three waverider configurations. This technique was selected based on its capability to analyze the off-design characteristics of the waveriders. Very good correlations were achieved with surface pressure data for both the Mach 4 elliptic cone waverider and the Mach 6 caret-wing derivative. Off-design Mach number and angle-of-attack pressure correlations were very good for the elliptic cone waverider. The range of correlation with data exceeded that expected based on the theory limitations. A surface pressure integration routine was demonstrated and agreement between predicted aerodynamic forces and experimental force data for the Mach 4 waverider was excellent. Analysis of a nonconical waverider configuration was initiated where a discrete input option is used to achieve the computational gridding. Preliminary analysis of this configuration indicates the correct shock location will be predicted.
Newton-Krylov-Schwarz algorithms for the 2D full potential equation
Cai, Xiao-Chuan; Gropp, W.D.; Keyes, D.E.
1996-12-31
We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The main algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, can be made robust for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report favorable choices for numerical convergence rate and overall execution time on a distributed-memory parallel computer.
NASA Astrophysics Data System (ADS)
Wang, R.; Gu, Y. J.; Schultz, R.; Kim, A.; Chen, Y.
2015-12-01
During the past four years, the number of earthquakes with magnitudes greater than three has substantially increased in the southern section of Western Canada Sedimentary Basin (WCSB). While some of these events are likely associated with tectonic forces, especially along the foothills of the Canadian Rockies, a significant fraction occurred in previously quiescent regions and has been linked to waste water disposal or hydraulic fracturing. A proper assessment of the origin and source properties of these 'induced earthquakes' requires careful analyses and modeling of regional broadband data, which steadily improved during the past 8 years due to recent establishments of regional broadband seismic networks such as CRANE, RAVEN and TD. Several earthquakes, especially those close to fracking activities (e.g. Fox creek town, Alberta) are analyzed. Our preliminary full moment tensor inversion results show maximum horizontal compressional orientations (P-axis) along the northeast-southwest orientation, which agree with the regional stress directions from borehole breakout data and the P-axis of historical events. The decomposition of those moment tensors shows evidence of strike-slip mechanism with near vertical fault plane solutions, which are comparable to the focal mechanisms of injection induced earthquakes in Oklahoma. Minimal isotropic components have been observed, while a modest percentage of compensated-linear-vector-dipole (CLVD) components, which have been linked to fluid migraition, may be required to match the waveforms. To further evaluate the non-double-couple components, we compare the outcomes of full, deviatoric and pure double couple (DC) inversions using multiple frequency ranges and phases. Improved location and depth information from a novel grid search greatly assists the identification and classification of earthquakes in potential connection with fluid injection or extraction. Overall, a systematic comparison of the source attributes of
Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster
NASA Astrophysics Data System (ADS)
Barragán, Patricia; Prosmiti, Rita; Wang, Yimin; Bowman, Joel M.
2012-06-01
Full-dimensional ab initio potential energy surface is constructed for the H_7^+ cluster. The surface is a fit to roughly 160 000 interaction energies obtained with second-order MöllerPlesset perturbation theory and the cc-pVQZ basis set, using the invariant polynomial method [B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009), 10.1080/01442350903234923]. We employ permutationally invariant basis functions in Morse-type variables for all the internuclear distances to incorporate permutational symmetry with respect to interchange of H atoms into the representation of the surface. We describe how different configurations are selected in order to create the database of the interaction energies for the linear least squares fitting procedure. The root-mean-square error of the fit is 170 cm-1 for the entire data set. The surface dissociates correctly to the H_5^+ + H2 fragments. A detailed analysis of its topology, as well as comparison with additional ab initio calculations, including harmonic frequencies, verify the quality and accuracy of the parameterized potential. This is the first attempt to present an analytical representation of the 15-dimensional surface of the H_7^+ cluster for carrying out dynamics studies.
Bourke, J D; Islam, M T; Best, S P; Tran, C Q; Wang, F; Chantler, C T
2016-07-21
Recent high-accuracy X-ray absorption measurements of the sandwich organometallics ferrocene (Fc) and decamethylferrocene (DmFc) at temperatures close to liquid helium are compared with new full-potential modeling of X-ray absorption fine structure (XAFS) covering the near-edge region (XANES) and above up to k = 7 Å(-1). The implementation of optimized calculations of the oscillatory part of the spectrum from the package FDMX allows detailed study of the spectra in regions of the photoelectron momentum most sensitive to differences in the molecular stereochemistry. For Fc and DmFc, this corresponds to the relative rotation of the cyclopentadienyl rings. When applied to high-accuracy XAFS of Fc and DmFc, the FDMX theory gives clear evidence for the eclipsed conformation for Fc and the staggered conformation for DmFc for frozen solutions at ca. 15 K. This represents the first clear experimental assignment of the solution structures of Fc and DmFc and reveals the potential of high-accuracy XAFS for structural analysis. PMID:27391765
NASA Astrophysics Data System (ADS)
Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan
2013-08-01
In a previous publication [Betzinger, Friedrich, Görling, and Blügel, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.85.245124 85, 245124 (2012)] we presented a technique to compute accurate all-electron response functions, e.g., the density response function, within the full-potential linearized augmented-plane-wave (FLAPW) method. Response contributions that are not captured (completely) within the finite Hilbert space spanned by the LAPW basis are taken into account by an incomplete-basis-set correction (IBC). The latter is based on a formal response of the basis functions themselves, which is derived by exploiting their dependence on the effective potential. Its construction requires the solution of radial differential equations, having the form of Sternheimer equations, by numerical integration. The approach includes a formally exact treatment of the response contribution from the core states. While we restricted the formalism to spherical perturbations in the previous work, we here generalize the formalism to nonspherical perturbations. The improvements are demonstrated with exact-exchange optimized-effective-potential (EXX-OEP) calculations of antiferromagnetic NiO. It is shown that with the generalized IBC a basis-set convergence is realized that is as fast as in density-functional theory calculations using standard local or semilocal functionals. The EXX-OEP band gap, magnetic moment, and spectral function of NiO are in substantially better agreement with experiment than results obtained from calculations with local and semilocal functionals.
NASA Technical Reports Server (NTRS)
Farrell, C. A.
1994-01-01
A computer program, QSONIC, has been developed for calculating the full potential, transonic quasi-three-dimensional flow through a rotating turbomachinery blade row. The need for lighter, more efficient turbomachinery components has led to the consideration of machines with fewer stages, each with blades capable of higher speeds and higher loading. As speeds increase, the numerical problems inherent in the transonic regime have to be resolved. These problems include the calculation of imbedded shock discontinuities and the dual nature of the governing equations, which are elliptic in the subcritical flow regions but become hyperbolic for supersonic zones. QSONIC provides the flow analyst with a fast and reliable means of obtaining the transonic potential flow distribution on a blade-to-blade stream surface of a stationary or rotating turbomachine blade row. QSONIC combines several promising transonic analysis techniques. The full potential equation in conservative form is discretized at each point on a body-fitted period mesh. A mass balance is calculated through the finite volume surrounding each point. Each local volume is corrected in the third dimension for any change in stream-tube thickness along the stream tube. The nonlinear equations for all volumes are of mixed type (elliptic or hyperbolic) depending on the local Mach number. The final result is a block-tridiagonal matrix formulation involving potential corrections at each grid point as the unknowns. The residual of each system of equations is solved along each grid line. At points where the Mach number exceeds unity, the density at the forward (sweeping) edge of the volume is replaced by an artificial density. This method calculates the flow field about a cascade of arbitrary two-dimensional airfoils. Three-dimensional flow is approximated in a turbomachinery blade row by correcting for stream-tube convergence and radius change in the through flow direction. Several significant assumptions were made in
Full potential calculation of electronics and thermoelectric properties of doped Mg{sub 2}Si
Poopanya, P.; Yangthaisong, A.
2013-12-04
We present the calculations of the electronic structure and transport properties on the anti-fluorite Mg{sub 2}Si using the full potential linearized augmented plane-wave (FP-LAPW) method and the semi-classical Boltzmann theory. The modified Becke-Johnson (mBJ) exchange potentials are used to derive energy gaps and correct band gaps according to experimental values. It is found that Mg{sub 2}Si is an indirect band gap (Γ→X) material with the gap of 0.56 eV which is in good agreement with the experimental observation. Note that the band structure of Mg{sub 2}Si is directly used in combination with the semi-classical Boltzmann theory to obtain the transport coefficients. It is found that the material is the n-type semiconductor with the lowest electron concentration of 3.03×10{sup 14} cm{sup −3} at 300 K. We have also calculated the thermoelectric properties of Mg{sub 2}Si based on the rigid band approximation by varying the p-type and n-type doping levels. At room temperature, the highest power factor for p-type and n-type dopants are obtained at the hole and electron concentration of 1.63×10{sup 20} cm{sup −3} and 1.15×1021 cm{sup −3}, respectively. From the electronic states, we also found that the n-type doping region is dominated by the Mg−2p{sup 6} 3s{sup 2} and Si−3p{sup 2} states, while the Mg−2p{sup 6} and Si−3p{sup 2} states are important in the p-type doped Mg{sub 2}Si.
Full-potential LAPW electronic structure study of δ - plutonium and the (001) surface
NASA Astrophysics Data System (ADS)
Wu, Xueyuan; Ray, Asok K.
2005-07-01
The electronic and geometric properties of bulk fcc δ -plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultrathin films (UTF) up to seven layers have been investigated with periodic density-functional theory calculations within the full-potential-linearized-augmented-plane-wave (FP-LAPW) approach as implemented in the WIEN2k package. The effects of several approximations have been examined: (i) nonspin polarization (NSP) versus spin polarization (SP); (ii) scalar-relativity [no spin-orbit coupling (NSO)] versus full-relativity [i.e., with spin-orbit (SO) coupling included]. Our calculations show that both spin-polarization and spin-orbit coupling play important roles in determining the equilibrium atomic volume and bulk modulus for δ -plutonium. Our calculated equilibrium atomic volume of 178.3a.u.3 and bulk modulus of 24.9 GPa at the fully relativistic level of theory, i.e., spin-polarization and spin-orbit coupling included, are in good agreement with the experimental values of 168.2a.u.3 and 25 GPa (593 K), respectively. In particular, the energy difference brought by spin-orbit coupling, ˜7-8eV , is dominant, but the energy difference brought by spin-polarization, from a few tenths to 2 eV, has a stronger dependence on the atomic volume. Features of the density of states show that 5f electrons are more itinerant when the volume of δ -plutonium is compressed and they are more localized when the volume is expanded, which provides evidence to explain the origin of the volume expansion between the α and δ phases. The calculated equilibrium lattice constants at different levels of approximation are used in the surface property calculations for the thin films. The surface energy is found to be rapidly converged at all four level approximations, NSP-NSO, NSP-SO, SP-NSO, and SP-SO. The semi-infinite surface energy is predicted to be 0.692 eV at the full relativistic level with spin-polarization and spin
Unlocking the full potential of Earth observation during the 2015 Texas flood disaster
NASA Astrophysics Data System (ADS)
Schumann, G. J.-P.; Frye, S.; Wells, G.; Adler, R.; Brakenridge, R.; Bolten, J.; Murray, J.; Slayback, D.; Policelli, F.; Kirschbaum, D.; Wu, H.; Cappelaere, P.; Howard, T.; Flamig, Z.; Clark, R.; Stough, T.; Chini, M.; Matgen, P.; Green, D.; Jones, B.
2016-05-01
Intense rainfall during late April and early May 2015 in Texas and Oklahoma led to widespread and sustained flooding in several river basins. Texas state agencies relevant to emergency response were activated when severe weather then ensued for 6 weeks from 8 May until 19 June following Tropical Storm Bill. An international team of scientists and flood response experts assembled and collaborated with decision-making authorities for user-driven high-resolution satellite acquisitions over the most critical areas; while experimental automated flood mapping techniques provided daily ongoing monitoring. This allowed mapping of flood inundation from an unprecedented number of spaceborne and airborne images. In fact, a total of 27,174 images have been ingested to the USGS Hazards Data Distribution System (HDDS) Explorer, except for the SAR images used. Based on the Texas flood use case, we describe the success of this effort as well as the limitations in fulfilling the needs of the decision-makers, and reflect upon these. In order to unlock the full potential for Earth observation data in flood disaster response, we suggest in a call for action (i) stronger collaboration from the onset between agencies, product developers, and decision-makers; (ii) quantification of uncertainties when combining data from different sources in order to augment information content; (iii) include a default role for the end-user in satellite acquisition planning; and (iv) proactive assimilation of methodologies and tools into the mandated agencies.
Aerodynamic analysis of three advanced configurations using the TranAir full-potential code
NASA Technical Reports Server (NTRS)
Madson, M. D.; Carmichael, R. L.; Mendoza, J. P.
1989-01-01
Computational results are presented for three advanced configurations: the F-16A with wing tip missiles and under wing fuel tanks, the Oblique Wing Research Aircraft, and an Advanced Turboprop research model. These results were generated by the latest version of the TranAir full potential code, which solves for transonic flow over complex configurations. TranAir embeds a surface paneled geometry definition in a uniform rectangular flow field grid, thus avoiding the use of surface conforming grids, and decoupling the grid generation process from the definition of the configuration. The new version of the code locally refines the uniform grid near the surface of the geometry, based on local panel size and/or user input. This method distributes the flow field grid points much more efficiently than the previous version of the code, which solved for a grid that was uniform everywhere in the flow field. TranAir results are presented for the three configurations and are compared with wind tunnel data.
NASA Astrophysics Data System (ADS)
Ye, Lin-Hui
2015-09-01
Although the supercell method has been widely used for surface calculations, it only works well with short-ranged potentials, but meets difficulty when the potential decays very slowly into the vacuum. Unfortunately, the exact exchange-correlation potential of the density functional theory is asymptotically long ranged, and therefore is not easily handled by use of supercells. This paper illustrates that the authentic slab geometry, another technique for surface calculations, is not affected by this issue: It works equally well with both short- and long-ranged potentials, with the computational cost and the convergence speed being essentially the same. Using the asymptotically long-ranged Becke-Roussel'89 exchange potential as an example, we have calculated six surfaces of various types. We found that accurate potential values can be obtained even in extremely low density regions of more than 100 Å away from the surface. This high performance allows us to explore the asymptotic region, and prove with clean numerical evidence that the Becke-Roussel'89 potential satisfies the correct asymptotic behavior for slab surfaces, as it does for finite systems. Our finding further implies that the Slater component of the exact exchange optimized effective potential is responsible for the asymptotic behavior, not only for jellium slabs, but for slabs of any type. The Becke-Roussel'89 potential may therefore be used to build asymptotically correct model exchange potentials applicable to both finite systems and slab surfaces.
Evaluation of the potential in radiation dose reduction for full-field digital mammography
NASA Astrophysics Data System (ADS)
Kasch, Kay-Uwe; Moftah, Belal A.
2008-01-01
This study evaluates the image quality for different radiation doses in full-field digital mammography (FFDM). The potential of dose reductions is evaluated for both, the transition from screen-film mammography (SFM) to FFDM as well as within FFDM due to the optimization of exposure parameters. Exposures of a 4.5 cm breast phantom rendering different contrasts as well as bar patterns were made using a FFDM system (GE Senographe 2000D). For different kVp and mAs settings as well as different target/filter combinations chosen for the above exposures, average glandular dose (AGD), signal-to-noise ratio (SNR), contrast-to-noise ratio (CNR) and modulation transfer function (MTF) were determined. To benchmark the results, relative change of AGD was evaluated against SNR, CNR and MTF. Eventually, the results were normalized to AGD's rendered by settings typically used in today's clinical routine. For standard settings (automatic mode), both FFDM and SFM deliver approximately the same AGD of about 2.2 mGy. From that, AGD reduction can be substantial in FFDM if only SNR and high contrast CNR are considered. In this case, reduction of up to 40% can be achieved in a wide kVp range if switching from the standard target/filter combination Mo/Rh to Rh/Rh. However, if low contrast CNR is to remain unchanged, dose reduction is practically impossible. The change of peak voltage and target/filter material had no influence on MTF. Assuming current CNR requirements as standards, significant dose reduction in FFDM cannot be achieved. Only by compromising low contrast CNR levels AGD of up to 40% can be saved at current standards of SNR and high contrast CNR.
Hydrodynamic parameters estimation from self-potential data in a controlled full scale site
NASA Astrophysics Data System (ADS)
Chidichimo, Francesco; De Biase, Michele; Rizzo, Enzo; Masi, Salvatore; Straface, Salvatore
2015-03-01
A multi-physical approach developed for the hydrodynamic characterization of porous media using hydrogeophysical information is presented. Several pumping tests were performed in the Hydrogeosite Laboratory, a controlled full-scale site designed and constructed at the CNR-IMAA (Consiglio Nazionale delle Ricerche - Istituto di Metodologia per l'Analisi Ambientale), in Marsico Nuovo (Basilicata Region, Southern Italy), in order to obtain an intermediate stage between laboratory experiments and field survey. The facility consists of a pool, used to study water infiltration processes, to simulate the space and time dynamics of subsurface contamination phenomena, to improve and to find new relationship between geophysical and hydrogeological parameters, to test and to calibrate new geophysical techniques and instruments. Therefore, the Hydrogeosite Laboratory has the advantage of carrying out controlled experiments, like in a flow cell or sandbox, but at field comparable scale. The data collected during the experiments have been used to estimate the saturated hydraulic conductivity ks [ms-1] using a coupled inversion model working in transient conditions, made up of the modified Richards equation describing the water flow in a variably saturated porous medium and the Poisson equation providing the self-potential ϕ [V], which naturally occurs at points of the soil surface owing to the presence of an electric field produced by the motion of underground electrolytic fluids through porous systems. The result obtained by this multi-physical numerical approach, which removes all the approximations adopted in previous works, makes a useful instrument for real heterogeneous aquifer characterization and for predictive analysis of its behavior.
NASA Astrophysics Data System (ADS)
Majumder, Moumita; Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker; Li, Jun; Guo, Hua; Manzhos, Sergei
2014-06-01
New potential energy surfaces for methane were constructed, represented as analytic fits to about 100,000 individual high-level ab initio data. Explicitly-correlated multireference data (MRCI-F12(AE)/CVQZ-F12) were computed using Molpro [1] and fit using multiple strategies. Fits with small to negligible errors were obtained using adaptations of the permutation-invariant-polynomials (PIP) approach [2,3] based on neural-networks (PIP-NN) [4,5] and the interpolative moving least squares (IMLS) fitting method [6] (PIP-IMLS). The PESs were used in full-dimensional vibrational calculations with an exact kinetic energy operator by representing the Hamiltonian in a basis of products of contracted bend and stretch functions and using a symmetry adapted Lanczos method to obtain eigenvalues and eigenvectors. Very close agreement with experiment was produced from the purely ab initio PESs. References 1- H.-J. Werner, P. J. Knowles, G. Knizia, 2012.1 ed. 2012, MOLPRO, a package of ab initio programs. see http://www.molpro.net. 2- Z. Xie and J. M. Bowman, J. Chem. Theory Comput 6, 26, 2010. 3- B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577, 2009. 4- J. Li, B. Jiang and Hua Guo, J. Chem. Phys. 139, 204103 (2013). 5- S Manzhos, X Wang, R Dawes and T Carrington, JPC A 110, 5295 (2006). 6- R. Dawes, X-G Wang, A.W. Jasper and T. Carrington Jr., J. Chem. Phys. 133, 134304 (2010).
NASA Astrophysics Data System (ADS)
Atta-Fynn, Raymond; Ray, Asok
2006-10-01
Fully-relativistic full potential density functional calculations have been performed to investigate atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of δ-Pu using the all-electron linearized augmented plane wave plus local orbitals code WIEN2k and the generalized gradient approximation to density functional theory. The surface was modeled by a three-layer periodic slab separated by 60 Bohr vacuum with two atoms per surface unit cell. The hollow fcc adsorption site was found to be the most preferred site with chemisorption energies of 6.539 eV, 6.714 eV, and 8.2 eV for the C, N, and O adatoms, respectively. The respective distances of the C, N, and O adatoms from the surface were found to be 1.16 å, 1.08 å, and 1.25 å. Analysis of the partial charges inside the atomic spheres, charge density distributions, and the local density of states indicate hybridizations between Pu 5f and the 2p states of the adatoms.
NASA Astrophysics Data System (ADS)
Ravindran, P.; Kjekshus, A.; Fjellvåg, H.; James, P.; Nordström, L.; Johansson, B.; Eriksson, O.
2001-04-01
The computational framework of this study is based on the local-spin-density approximation with first-principles full-potential linear muffin-tin orbital calculations including orbital polarization (OP) correction. We have studied the magnetic anisotropy for a series of bilayer CuAu(I)-type materials such as FeX, MnX (X=Ni,Pd,Pt), CoPt, NiPt, MnHg, and MnRh in a ferromagnetic state using experimental structural parameters to understand the microscopic origin of magnetic-anisotropy energy (MAE) in magnetic multilayers. Except for MnRh and MnHg, all these phases show perpendicular magnetization. We have analyzed our results in terms of angular momentum-, spin- and site-projected density of states, magnetic-angular-momentum-projected density of states, orbital-moment density of states, and total density of states. The orbital-moment number of states and the orbital-moment anisotropy for FeX (X=Ni,Pd,Pt) are calculated as a function of band filling to study its effect on MAE. The total and site-projected spin and orbital moments for all these systems are calculated with and without OP when the magnetization is along or perpendicular to the plane. The results are compared with available experimental as well as theoretical results. Our calculations show that OP always enhances the orbital moment in these phases and brings them closer to experimental values. The changes in MAE are analyzed in terms of exchange splitting, spin-orbit splitting, and tetragonal distortion/crystal-field splitting. The calculated MAE is found to be in good agreement with experimental values when the OP correction is included. Some of the materials considered here show large magnetic anisotropy of the order of meV. In particular we found that MnPt will have a very large MAE if it could be stabilized in a ferromagnetic configuration. Our analysis indicates that apart from large spin-orbit interaction and exchange interaction from at least one of the constituents, a large crystal-field splitting
Full potential calculations on the electron bandstructures of Sphalerite, Pyrite and Chalcopyrite
NASA Astrophysics Data System (ADS)
Edelbro, R.; Sandström, Å.; Paul, J.
2003-02-01
The bulk electronic structures of Sphalerite, Pyrite and Chalcopyrite have been calculated within an ab initio, full potential, density functional approach. The exchange term was approximated with the Dirac exchange functional, the Vosko-Wilk-Nusair parameterization of the Cepler-Alder free electron gas was used for correlation and linear combinations of Gaussian type orbitals were used as basis functions. The Sphalerite (zinc blende) band gap was calculated to be direct with a width of 2.23 eV. The Sphalerite valence band was 5.2 eV wide and composed of a mixture of sulfur and zinc orbitals. The band below the valence band located around -6.2 eV was mainly composed of Zn 3d orbitals. The S 3s orbitals gave rise to a band located around -12.3 eV. Pyrite was calculated to be a semiconductor with an indirect band gap of 0.51 eV, and a direct gap of 0.55 eV. The valence band was 1.25 eV wide and mainly composed of non-bonding Fe 3d orbitals. The band below the valence band was 4.9 eV wide and composed of a mixture of sulfur and iron orbitals. Due to the short inter-atomic distance between the sulfur dumbbells, the S 3s orbitals in Pyrite were split into a bonding and an anti-bonding range. Chalcopyrite was predicted to be a conductor, with no band-crossings at the Fermi level. The bands at -13.2 eV originate from the sulfur 3s orbitals and were quite similar to the sulfur 3s bands in Sphalerite, though somewhat shifted to lower energy. The top of the valence band consisted of a mixture of orbitals from all the atoms. The lower part of the same band showed metal character. Computational modeling as a tool for illuminating the flotation and leaching processes of Pyrite and Chalcopyrite, in connection with surface science experiments, is discussed.
Application of a full potential method for analysis of complex aircraft geometries
NASA Technical Reports Server (NTRS)
Jones, Kenneth M.; Talcott, Noel A., Jr.
1986-01-01
A supersonic potential flow solver was developed to analyze the flow over complex realistic aircraft geometries. Enhancements to the method were made to accommodate regions of subsonic flow, the effect of trailing wakes on other aircraft components, and the modeling/gridding of complete configurations. Validation of the method was demonstrated by comparisons with experimental aerodynamic force and surface pressure measurements. The predicted results are in very good agreement with the experimental data. The bibliography contains additional information on the use of the potential flow code to predict the aerodynamics of high-speed wing/body configurations, waverider concepts, TAV, and the Space Shuttle orbiter package.
NASA Astrophysics Data System (ADS)
Klüppelberg, Daniel A.; Betzinger, Markus; Blügel, Stefan
2015-01-01
We analyze the accuracy of the atomic force within the all-electron full-potential linearized augmented plane-wave (FLAPW) method using the force formalism of Yu et al. [Phys. Rev. B 43, 6411 (1991), 10.1103/PhysRevB.43.6411]. A refinement of this formalism is presented that explicitly takes into account the tail of high-lying core states leaking out of the muffin-tin sphere and considers the small discontinuities of LAPW wave function, density, and potential at the muffin-tin sphere boundaries. For MgO and EuTiO3 it is demonstrated that these amendments substantially improve the acoustic sum rule and the symmetry of the force constant matrix. Sum rule and symmetry are realized with an accuracy of μ Htr /aB .
All-electron Kohn–Sham density functional theory on hierarchic finite element spaces
Schauer, Volker; Linder, Christian
2013-10-01
In this work, a real space formulation of the Kohn–Sham equations is developed, making use of the hierarchy of finite element spaces from different polynomial order. The focus is laid on all-electron calculations, having the highest requirement onto the basis set, which must be able to represent the orthogonal eigenfunctions as well as the electrostatic potential. A careful numerical analysis is performed, which points out the numerical intricacies originating from the singularity of the nuclei and the necessity for approximations in the numerical setting, with the ambition to enable solutions within a predefined accuracy. In this context the influence of counter-charges in the Poisson equation, the requirement of a finite domain size, numerical quadratures and the mesh refinement are examined as well as the representation of the electrostatic potential in a high order finite element space. The performance and accuracy of the method is demonstrated in computations on noble gases. In addition the finite element basis proves its flexibility in the calculation of the bond-length as well as the dipole moment of the carbon monoxide molecule.
Messer, Benjamin M.; Roca, Maite; Chu, Zhen T.; Vicatos, Spyridon; Kilshtain, Alexandra Vardi; Warshel, Arieh
2009-01-01
Evaluating the free energy landscape of proteins and the corresponding functional aspects presents a major challenge for computer simulation approaches. This challenge is due to the complexity of the landscape and the enormous computer time needed for converging simulations. The use of simplified coarse grained (CG) folding models offers an effective way of sampling the landscape but such a treatment, however, may not give the correct description of the effect of the actual protein residues. A general way around this problem that has been put forward in our early work (Fan et al, Theor Chem Acc (1999) 103:77-80) uses the CG model as a reference potential for free energy calculations of different properties of the explicit model. This method is refined and extended here, focusing on improving the electrostatic treatment and on demonstrating key applications. This application includes: evaluation of changes of folding energy upon mutations, calculations of transition states binding free energies (which are crucial for rational enzyme design), evaluation of catalytic landscape and simulation of the time dependent responses to pH changes. Furthermore, the general potential of our approach in overcoming major challenges in studies of structure function correlation in proteins is discussed. PMID:20052756
NASA Astrophysics Data System (ADS)
Qian, Shengyi; Misra, Soumyadeep; Lu, Jiawen; Yu, Zhongwei; Yu, Linwei; Xu, Jun; Wang, Junzhuan; Xu, Ling; Shi, Yi; Chen, Kunji; Roca i Cabarrocas, Pere
2015-07-01
Combining advanced materials and junction design in nanowire-based thin film solar cells requires a different thinking of the optimization strategy, which is critical to fulfill the potential of nano-structured photovoltaics. Based on a comprehensive knowledge of the junction materials involved in the multilayer stack, we demonstrate here, in both experimental and theoretical manners, the potential of hydrogenated amorphous Si (a-Si:H) thin film solar cells in a radial junction (RJ) configuration. Resting upon a solid experimental basis, we also assess a more advanced tandem RJ structure with radially stacking a-Si:H/nanocrystalline Si (nc-Si:H) PIN junctions, and show that a balanced photo-current generation with a short circuit current density of Jsc = 14.2 mA/cm2 can be achieved in a tandem RJ cell, while reducing the expensive nc-Si:H absorber thickness from 1-3 μ m (in planar tandem cells) to only 120 nm. These results provide a clearly charted route towards a high performance Si thin film photovoltaics.
Realizing the full potential of Remotely Sensed Active Layer Thickness (ReSALT) Products
NASA Astrophysics Data System (ADS)
Schaefer, K. M.; Chen, A.; Liu, L.; Parsekian, A.; Jafarov, E. E.; Panda, S. K.; Zebker, H. A.
2015-12-01
The Remotely Sensed Active Layer Thickness (ReSALT) product uses the Interferometric Synthetic Aperture Radar (InSAR) technique to measure ground subsidence, active layer thickness (ALT), and thermokarst activity in permafrost regions. ReSALT supports research for the Arctic-Boreal Vulnerability Experiment (ABoVE) field campaign in Alaska and northwest Canada and is a precursor for a potential Nasa-Isro Synthetic Aperture Radar (NISAR) product. ALT is a critical parameter for monitoring the status of permafrost and thermokarst activity is one of the key drivers of change in permafrost regions. The ReSALT product currently includes 1) long-term subsidence trends resulting from the melting and subsequent drainage of excess ground ice in permafrost-affected soils, 2) seasonal subsidence resulting from the expansion of soil water into ice as the active layer freezes and thaws, and 3) ALT estimated from the seasonal subsidence assuming a vertical profile of water within the soil column. ReSALT includes uncertainties for all parameters and is validated against in situ measurements from the Circumpolar Active Layer Monitoring (CALM) network, Ground Penetrating Radar and mechanical probe measurements. We present high resolution ReSALT products on the North Slope of Alaska: Prudhoe Bay, Barrow, Toolik Lake, Happy Valley, and the Anaktuvuk fire zone. We believe that the ReSALT product could be expanded to include maps of individual thermokarst features identified as spatial anomalies in the subsidence trends, with quantified expansion rates. We illustrate the technique with multiple examples of thermokarst features on the North Slope of Alaska. Knowing the locations and expansion rates for individual features allows us to evaluate risks to human infrastructure. Our results highlight the untapped potential of the InSAR technique to remotely sense ALT and thermokarst dynamics over large areas of the Arctic.
The Cape Town Declaration on Vaccines 2012: Unlocking the full potential of vaccines in Africa.
Wiysonge, Charles S; Waggie, Zainab; Hawkridge, Anthony; Schoub, Barry D; Madhi, Shabir A; Rees, Helen; Hussey, Gregory D
2016-07-19
Delegates at the first International African Vaccinology Conference noted, with dismay, that many African children have limited access to existing and new vaccines as a consequence of weak immunisation programmes, lack of political will, and high vaccine prices. This inequality is a denial of the African child her basic right to a healthy life, and jeopardises long term economic growth on the continent. In addition, there is insufficient emphasis in Africa on adolescent and adult immunisation. The delegates documented various concerns and made various commitments; contained in this Cape Town Declaration on Vaccines, adopted on 11 November 2012. Finally, delegates confirmed their agreement with the goals and strategic objectives of the Global Vaccine Action Plan, and committed to hold African leaders accountable for its implementation during the Decade of Vaccines. The full list of registered conference delegates is provided as supplementary data to this manuscript. PMID:27317265
NASA Astrophysics Data System (ADS)
Maniero, Angelo M.; Acioli, Paulo H.
A full configuration interaction (CI) with a norm-conserving pseudopotential procedure to determine potential energy surfaces is proposed. Analysis of the potentiality and the possible sources of inaccuracies of the methodology is given in terms of its application to the generation of the ground-state potential energy curves of the LiH and Li2 molecules. The vibrational energy levels were obtained using the discrete variable representation. The agreement between our results and those from Rydberg-Klein-Ress-derived potentials is very good. The extension of this procedure to larger systems is straightforward.
Full dimension Rb2He ground triplet potential energy surface and quantum scattering calculations.
Guillon, Grégoire; Viel, Alexandra; Launay, Jean-Michel
2012-05-01
We have developed a three-dimensional potential energy surface for the lowest triplet state of the Rb(2)He complex. A global analytic fit is provided as in the supplementary material [see supplementary material at http://dx.doi.org/10.1063/1.4709433 for the corresponding Fortran code]. This surface is used to perform quantum scattering calculations of (4)He and (3)He colliding with (87)Rb(2) in the partial wave J = 0 at low and ultralow energies. For the heavier helium isotope, the computed vibrational relaxation probabilities show a broad and strong shape resonance for a collisional energy of 0.15 K and a narrow Feshbach resonance at about 17 K for all initial Rb(2) vibrational states studied. The broad resonance corresponds to an efficient relaxation mechanism that does not occur when (3)He is the colliding partner. The Feshbach resonance observed at higher collisional energy is robust with respect to the isotopic substitution. However, its effect on the vibrational relaxation mechanism is faint for both isotopes. PMID:22583230
Full dimension Rb2He ground triplet potential energy surface and quantum scattering calculations
NASA Astrophysics Data System (ADS)
Guillon, Grégoire; Viel, Alexandra; Launay, Jean-Michel
2012-05-01
We have developed a three-dimensional potential energy surface for the lowest triplet state of the Rb2He complex. A global analytic fit is provided as in the supplementary material [see supplementary material at http://dx.doi.org/10.1063/1.4709433E-JCPSA6-136-034218 for the corresponding Fortran code]. This surface is used to perform quantum scattering calculations of 4He and 3He colliding with 87Rb2 in the partial wave J = 0 at low and ultralow energies. For the heavier helium isotope, the computed vibrational relaxation probabilities show a broad and strong shape resonance for a collisional energy of 0.15 K and a narrow Feshbach resonance at about 17 K for all initial Rb2 vibrational states studied. The broad resonance corresponds to an efficient relaxation mechanism that does not occur when 3He is the colliding partner. The Feshbach resonance observed at higher collisional energy is robust with respect to the isotopic substitution. However, its effect on the vibrational relaxation mechanism is faint for both isotopes.
Repeat Ground Track Lunar Orbits in the Full-Potential Plus Third-Body Problem
NASA Technical Reports Server (NTRS)
Russell, Ryan P.; Lara, Martin
2006-01-01
A high degree and order Lunar gravitational field is superimposed on the Earth-Moon Restricted Three Body model to capture the dominating forces on a spacecraft in the vicinity of the Moon. For the synchronously rotating Moon, periodic orbits in this model map repeat ground tracks and represent higher order solutions to the frozen orbit problem. The near-circular, stable or near-stable solutions are found over a wide range of defining characteristics making them suitable for long-lifetime parking applications such as science orbits, crew exploration vehicle parking orbits, and global coverage constellation orbits. A full ephemeris is considered for selected orbits to evaluate the validity of the time-invariant, simplified model. Of the most promising results are the low-altitude families of near-circular, inclined orbits that maintain long-term stability despite the highly non-spherical Lunar gravity. The method is systematic and enables rapid design and analysis of long-life orbits around any tidally-locked celestial body with an arbitrarily high degree and order spherical harmonic gravity field. .
Cell therapy for full-thickness wounds: are fetal dermal cells a potential source?
Akershoek, J J; Vlig, M; Talhout, W; Boekema, B K H L; Richters, C D; Beelen, R H J; Brouwer, K M; Middelkoop, E; Ulrich, M M W
2016-04-01
The application of autologous dermal fibroblasts has been shown to improve burn wound healing. However, a major hurdle is the availability of sufficient healthy skin as a cell source. We investigated fetal dermal cells as an alternative source for cell-based therapy for skin regeneration. Human (hFF), porcine fetal (pFF) or autologous dermal fibroblasts (AF) were seeded in a collagen-elastin substitute (Novomaix, NVM), which was applied in combination with an autologous split thickness skin graft (STSG) to evaluate the effects of these cells on wound healing in a porcine excisional wound model. Transplantation of wounds with NVM+hFF showed an increased influx of inflammatory cells (e.g., neutrophils, macrophages, CD4(+) and CD8(+) lymphocytes) compared to STSG, acellular NVM (Acell-NVM) and NVM+AF at post-surgery days 7 and/or 14. Wounds treated with NVM+pFF presented only an increase in CD8(+) lymphocyte influx. Furthermore, reduced alpha-smooth muscle actin (αSMA) expression in wound areas and reduced contraction of the wounds was observed with NVM+AF compared to Acell-NVM. Xenogeneic transplantation of NVM+hFF increased αSMA expression in wounds compared to NVM+AF. An improved scar quality was observed for wounds treated with NVM+AF compared to Acell-NVM, NVM+hFF and NVM+pFF at day 56. In conclusion, application of autologous fibroblasts improved the overall outcome of wound healing in comparison to fetal dermal cells and Acell-NVM, whereas application of fetal dermal fibroblasts in NVM did not improve wound healing of full-thickness wounds in a porcine model. Although human fetal dermal cells demonstrated an increased immune response, this did not seem to affect scar quality. PMID:26453400
ERIC Educational Resources Information Center
Shaw, Angela
2014-01-01
This paper examines current part-time mature learners' views on the potential impact upon future students as full fees are introduced from 2012. It investigates the problems which part-time mature learners may face with the advent of student loans and subsequent debt, given that they are usually combining complex lives with their studies,…
NASA Technical Reports Server (NTRS)
Jones, Henry E.
1997-01-01
A study of the full-potential modeling of a blade-vortex interaction was made. A primary goal of this study was to investigate the effectiveness of the various methods of modeling the vortex. The model problem restricts the interaction to that of an infinite wing with an infinite line vortex moving parallel to its leading edge. This problem provides a convenient testing ground for the various methods of modeling the vortex while retaining the essential physics of the full three-dimensional interaction. A full-potential algorithm specifically tailored to solve the blade-vortex interaction (BVI) was developed to solve this problem. The basic algorithm was modified to include the effect of a vortex passing near the airfoil. Four different methods of modeling the vortex were used: (1) the angle-of-attack method, (2) the lifting-surface method, (3) the branch-cut method, and (4) the split-potential method. A side-by-side comparison of the four models was conducted. These comparisons included comparing generated velocity fields, a subcritical interaction, and a critical interaction. The subcritical and critical interactions are compared with experimentally generated results. The split-potential model was used to make a survey of some of the more critical parameters which affect the BVI.
All-electronic biosensing in microfluidics: bulk and surface impedance sensing
NASA Astrophysics Data System (ADS)
Fraikin, Jean-Luc
All-electronic, impedance-based sensing techniques offer promising new routes for probing nanoscale biological processes. The ease with which electrical probes can be fabricated at the nanoscale and integrated into microfluidic systems, combined with the large bandwidth afforded by radiofrequency electrical measurement, gives electrical detection significant advantages over other sensing approaches. We have developed two microfluidic devices for impedance-based biosensing. The first is a novel radiofrequency (rf) field-effect transistor which uses the electrolytic Debye layer as its active element. We demonstrate control of the nm-thick Debye layer using an external gate voltage, with gate modulation at frequencies as high 5 MHz. We use this sensor to make quantitative measurements of the electric double-layer capacitance, including determining and controlling the potential of zero charge of the electrodes, a quantity of importance for electrochemistry and impedance-based biosensing. The second device is a microfluidic analyzer for high-throughput, label-free measurement of nanoparticles suspended in a fluid. We demonstrate detection and volumetric analysis of individual synthetic nanoparticles (<100 nm dia.) with sufficient throughput to analyze >500,000 particles/second, and are able to distinguish subcomponents of a polydisperse particle mixture with diameters larger than about 30-40 nm. We also demonstrate the rapid (seconds) size and titer analysis of unlabeled bacteriophage T7 (55-65 nm dia.) in both salt solution and mouse blood plasma, using ˜ 1 muL of analyte. Surprisingly, we find that the background of naturally-occurring nanoparticles in plasma have a power-law size distribution. The scalable fabrication of these instruments, and the simple electronics required for readout make them well-suited for practical applications.
De Vrieze, Jo; Smet, Davey; Klok, Jacob; Colsen, Joop; Angenent, Largus T; Vlaeminck, Siegfried E
2016-10-01
The conventional treatment of municipal wastewater by means of activated sludge is typically energy demanding. Here, the potential benefits of: (1) the optimization of mesophilic digestion; and (2) transitioning to thermophilic sludge digestion in three wastewater treatment plants (Tilburg-Noord, Land van Cuijk and Bath) in the Netherlands is evaluated, including a full-scale trial validation in Bath. In Tilburg-Noord, thermophilic sludge digestion covered the energy requirements of the plant (102%), whereas 111% of sludge operational treatment costs could be covered in Bath. Thermophilic sludge digestion also resulted in a strong increase in nutrient release. The potential for nutrient recovery was evaluated via: (1) stripping/absorption of ammonium; (2) autotrophic removal of ammonium via partial nitritation/anammox; and (3) struvite precipitation. This research shows that optimization of sludge digestion may lead to a strong increase in energy recovery, sludge treatment costs reduction, and the potential for advanced nutrient management in full-scale sewage treatment plants. PMID:27423372
NASA Technical Reports Server (NTRS)
Chang, I.-C.; Tung, C.
1985-01-01
A three-dimensional, full-potential, quasi-steady code TFAR1 is proposed for calculating the transonic flow past a lifting helicopter rotor blade and oblique wing. The TFAR1 uses a two-dimensional nonlinear wake-model that allows a jump in velocity potential to propagate with the local fluid flow in the wake. Rotor calculations were made for a single blade at an advance ratio of 0.3, a rotational tip Mach number of 0.7, and at 0-degree incidence. A 1/7-scale model of the Cobra Operational Load Survey (OLS) rotor blade is calculated, and the pressure distributions are compared to the measurements for azimuth angles 0, 30, 60, 90, 120, and 150 degrees at the 95 percent spanwise station of the OLS blade. Furthermore, an oblique wing with Korn airfoil was calculated at the high transonic free-stream Mach number of 0.9791, zero incidence, and yaw angle of 40 degrees. The TFAR1, coupled with a helicopter performance code CAMRAD (Johnson, 1981), provides a full-potential code for calculating the entire flow field for a multiple-bladed rotor in transonic lifting forward flight.
NASA Astrophysics Data System (ADS)
Yarkony, David
2015-03-01
The construction of fit single state potential energy surfaces (PESs), analytic representations of ab initio electronic energies and energy gradients, is now well established. These single state PESs, which are essential for accurate quantum dynamics and have found wide application in more approximate quasi-classical treatments, have revolutionized adiabatic dynamics. The situation for nonadiabatic processes involving dissociative and large amplitude motion is less sanguine. In these cases, compared to single electronic state dynamics, both the electronic structure data and the representation are more challenging to determine. We describe the recent development and applications of algorithms that enable description of multiple adiabatic electronic potential energy surfaces coupled by conical intersections in their full dimensionality using coupled quasi-diabatic states. These representations are demonstrably quasi-diabatic, provide accurate representations of conical intersection seams and can smooth out the discontinuities in electronic structure energies due to changing active orbital spaces that routinely afflict global multistate representations.
Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO
Conte, Riccardo E-mail: jmbowma@emory.edu; Bowman, Joel M. E-mail: jmbowma@emory.edu; Houston, Paul L.
2014-04-21
A full-dimensional, global ab initio potential energy surface (PES) for the Ar-HOCO system is presented. The PES consists of a previous intramolecular ab initio PES for HOCO [J. Li, C. Xie, J. Ma, Y. Wang, R. Dawes, D. Xie, J. M. Bowman, and H. Guo, J. Phys. Chem. A 116, 5057 (2012)], plus a new permutationally invariant interaction potential based on fitting 12 432 UCCSD(T)-F12a/aVDZ counterpoise-corrected energies. The latter has a total rms fitting error of about 25 cm{sup −1} for fitted interaction energies up to roughly 12 000 cm{sup −1}. Two additional fits are presented. One is a novel very compact permutational invariant representation, which contains terms only involving the Ar-atom distances. The rms fitting error for this fit is 193 cm{sup −1}. The other fit is the widely used pairwise one. The pairwise fit to the entire data set has an rms fitting error of 427 cm{sup −1}. All of these potentials are used in preliminary classical trajectory calculations of energy transfer with a focus on comparisons with the results using the benchmark potential.
NASA Astrophysics Data System (ADS)
Rury, Aaron S.; Mansour, Kamjou; Yu, Nan
2015-07-01
This study examines the capability to significantly suppress the frequency noise of a semiconductor distributed feedback diode laser using a universally applicable approach: a combination of a high-Q crystalline whispering gallery mode microresonator reference and the Pound-Drever-Hall locking scheme using an all-electronic servo loop. An out-of-loop delayed self-heterodyne measurement system demonstrates the ability of this approach to reduce a test laser's absolute line width by nearly a factor of 100. In addition, in-loop characterization of the laser stabilized using this method demonstrates a 1-kHz residual line width with reference to the resonator frequency. Based on these results, we propose that utilization of an all-electronic loop combined with the use of the wide transparency window of crystalline materials enable this approach to be readily applicable to diode lasers emitting in other regions of the electromagnetic spectrum, especially in the UV and mid-IR.
Niu, Zhongzheng; Xie, Chuanbo; Wen, Xiaozhong; Tian, Fuying; Yuan, Shixin; Jia, Deqin; Chen, Wei-Qing
2016-01-01
It is well documented that maternal exposure to second-hand smoke (SHS) during pregnancy causes low birth weight (LBW), but its mechanism remains unknown. This study explored the potential pathways. We enrolled 195 pregnant women who delivered full-term LBW newborns, and 195 who delivered full-term normal birth weight newborns as the controls. After controlling for maternal age, education level, family income, pre-pregnant body mass index, newborn gender and gestational age, logistic regression analysis revealed that LBW was significantly and positively associated with maternal exposure to SHS during pregnancy, lower placental weight, TNF-α and IL-1β, and that SHS exposure was significantly associated with lower placental weight, TNF-α and IL-1β. Structural equation modelling identified two plausible pathways by which maternal exposure to SHS during pregnancy might cause LBW. First, SHS exposure induced the elevation of TNF-α, which might directly increase the risk of LBW by transmission across the placenta. Second, SHS exposure first increased maternal secretion of IL-1β and TNF-α, which then triggered the secretion of VCAM-1; both TNF-α and VCAM-1 were significantly associated with lower placental weight, thus increasing the risk of LBW. In conclusion, maternal exposure to SHS during pregnancy may lead to LBW through the potential pathways of maternal inflammation and lower placental weight. PMID:27126191
Niu, Zhongzheng; Xie, Chuanbo; Wen, Xiaozhong; Tian, Fuying; Yuan, Shixin; Jia, Deqin; Chen, Wei-Qing
2016-01-01
It is well documented that maternal exposure to second-hand smoke (SHS) during pregnancy causes low birth weight (LBW), but its mechanism remains unknown. This study explored the potential pathways. We enrolled 195 pregnant women who delivered full-term LBW newborns, and 195 who delivered full-term normal birth weight newborns as the controls. After controlling for maternal age, education level, family income, pre-pregnant body mass index, newborn gender and gestational age, logistic regression analysis revealed that LBW was significantly and positively associated with maternal exposure to SHS during pregnancy, lower placental weight, TNF-α and IL-1β, and that SHS exposure was significantly associated with lower placental weight, TNF-α and IL-1β. Structural equation modelling identified two plausible pathways by which maternal exposure to SHS during pregnancy might cause LBW. First, SHS exposure induced the elevation of TNF-α, which might directly increase the risk of LBW by transmission across the placenta. Second, SHS exposure first increased maternal secretion of IL-1β and TNF-α, which then triggered the secretion of VCAM-1; both TNF-α and VCAM-1 were significantly associated with lower placental weight, thus increasing the risk of LBW. In conclusion, maternal exposure to SHS during pregnancy may lead to LBW through the potential pathways of maternal inflammation and lower placental weight. PMID:27126191
Lehtovaara, Lauri; Havu, Ville; Puska, Martti
2011-10-21
We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers. PMID:22029294
Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface
NASA Astrophysics Data System (ADS)
McCoy, Anne B.; Huang, Xinchuan; Carter, Stuart; Landeweer, Marc Y.; Bowman, Joel M.
2005-02-01
We report quantum diffusion Monte Carlo (DMC) and variational calculations in full dimensionality for selected vibrational states of H5O2+ using a new ab initio potential energy surface [X. Huang, B. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005)]. The energy and properties of the zero-point state are focused on in the rigorous DMC calculations. OH-stretch fundamentals are also calculated using "fixed-node" DMC calculations and variationally using two versions of the code MULTIMODE. These results are compared with infrared multiphoton dissociation measurements of Yeh et al. [L. I. Yeh, M. Okumura, J. D. Myers, J. M. Price, and Y. T. Lee, J. Chem. Phys. 91, 7319 (1989)]. Some preliminary results for the energies of several modes of the shared hydrogen are also reported.
NASA Technical Reports Server (NTRS)
Farrell, C. A.
1982-01-01
A fast, reliable computer code is described for calculating the flow field about a cascade of arbitrary two dimensional airfoils. The method approximates the three dimensional flow in a turbomachinery blade row by correcting for stream tube convergence and radius change in the throughflow direction. A fully conservative solution of the full potential equation is combined with the finite volume technique on a body-fitted periodic mesh, with an artificial density imposed in the transonic region to insure stability and the capture of shock waves. The instructions required to set up and use the code are included. The name of the code is QSONIC. A numerical example is also given to illustrate the output of the program.
A full-dimensional analytical potential energy surface for the F+CH4→HF + CH3 reaction
NASA Astrophysics Data System (ADS)
Yang, Chuan-Lu; Wang, Mei-Shan; Liu, Wen-Wang; Zhang, Zhi-Hong; Ma, Xiao-Guang
2013-06-01
A full-dimensional analytical potential energy surface (APES) for the F + CH4 →HF + CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules (CH, H2, HF, and CF) accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 (1994)]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.
Locally Refined Multigrid Solution of the All-Electron Kohn-Sham Equation.
Cohen, Or; Kronik, Leeor; Brandt, Achi
2013-11-12
We present a fully numerical multigrid approach for solving the all-electron Kohn-Sham equation in molecules. The equation is represented on a hierarchy of Cartesian grids, from coarse ones that span the entire molecule to very fine ones that describe only a small volume around each atom. This approach is adaptable to any type of geometry. We demonstrate it for a variety of small molecules and obtain high accuracy agreement with results obtained previously for diatomic molecules using a prolate-spheroidal grid. We provide a detailed presentation of the numerical methodology and discuss possible extensions of this approach. PMID:26583393
All-electron GW quasiparticle band structures of group 14 nitride compounds
NASA Astrophysics Data System (ADS)
Chu, Iek-Heng; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping
2014-07-01
We have investigated the group 14 nitrides (M3N4) in the spinel phase (γ-M3N4 with M = C, Si, Ge, and Sn) and β phase (β-M3N4 with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G0W0 calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M3N4 with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.
All-electron GW quasiparticle band structures of group 14 nitride compounds
Chu, Iek-Heng; Cheng, Hai-Ping; Kozhevnikov, Anton; Schulthess, Thomas C.
2014-07-28
We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.
NASA Astrophysics Data System (ADS)
Zhu, C. G.; Chang, J.; Wang, P. P.; Wang, Q.; Wei, W.; Tian, J. Q.; Chang, H. T.; Liu, X. Z.; Zhang, S. S.
2014-03-01
Single-beam balanced radiometric detection (BRD) system with all-electronic feedback stabilization has been proposed for high reliability water vapor detection under rough environmental conditions, which is insensitive to the fluctuation of transmission loss of light. The majority of photocurrent attenuation caused by the optical loss can be effectively compensated by automatically adjusting the splitting ratio of probe photocurrent. Based on the Ebers-Moll model, we present a theoretical analysis which can be suppressed the photocurrent attenuation caused by optical loss from 0.5552 dB to 0.0004 dB by using the all-electronic feedback stabilization. The deviation of the single-beam BRD system is below 0.29% with the bending loss of 0.31 dB in fiber, which is obviously lower than the dual-beam BRD system (5.96%) and subtraction system (11.3%). After averaging and filtering, the absorption sensitivity of water vapor at 1368.597 nm has been demonstrated, which is 7.368×10-6.
Ringe, Stefan; Oberhofer, Harald; Hille, Christoph; Matera, Sebastian; Reuter, Karsten
2016-08-01
The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green's function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol. PMID:27323006
Code of Federal Regulations, 2010 CFR
2010-07-01
... Public Debt accept all electronically signed transaction requests? An electronic signature will not be... accept all electronically signed transaction requests? 370.35 Section 370.35 Money and Finance: Treasury... PUBLIC DEBT ELECTRONIC TRANSACTIONS AND FUNDS TRANSFERS RELATING TO UNITED STATES SECURITIES...
NASA Astrophysics Data System (ADS)
Cho, Young-Sang; Le Roy, Robert
2014-06-01
CH^+ has been a species of interest since the dawn of molecular astrophysics,and it is an important intermediate in combustion processes. In the domain of `conventional' spectroscopy there have been a number of studies of low v' and v" portions of the A ^1Π-X ^1Σ^+ band system of various isotopologues, and Amano recently reported microwave measurements of the ground-state R(0) lines of 12CH^+, 13CH^+ and 12CD^+. used photodissociation spectroscopy to observe transitions to very high-J' tunneling-predissociation levels (shape resonances) involving v(A)=0-10, for many of which they also measured the photo-fragment kinetic energy release. More recently Hechtfischer et al. used photodissociation spectroscopy of `Feschbach resonance' levels at very high v'(A) and low J' to obtain the first direct measurement of the 12CH^+ dissociation energy with near-spectroscopic accuracy (± 1.1 cm-1). However, to date, all analyses of the data for this system had been performed using traditional band-constant or Dunham-expansion fits to data for the lowest vibrational levels, and there have been no attempts to combine the `conventional' low-v data with the high-J' and high-v' photodissociation data in a single treatment. The present work has addressed this problem by performing a Direct-Potential-Fit (DPF) analysis that obtains full analytic potential energy functions for the X ^1Σ^+ and A ^1Π states of CH^+ that are able to account for all of the available data (on average) within their uncertainties. A.E. Douglas and G. Herzberg, Astrophys. J. 94, 381 (1941). T. Amano, Astrophys. J. Lett. {716}, L1 (2010) H. Helm, P.C. Crosby, M.M. Graff and J.T. Mosley, Phys. Rev. A 25, 304 (1982) U. Hechtfischer and C. J. Williams, M. Lange, J. Linkemann, D. Schwalm, R. Wester, A. Wolf and D. Zajfman, J.Chem.Phys. 117, 8754 (2002). H.S.P. Müller, Astron. Astrophys. 514, L7 (2010)
Increasing the detection speed of an all-electronic real-time biosensor.
Leyden, Matthew R; Messinger, Robert J; Schuman, Canan; Sharf, Tal; Remcho, Vincent T; Squires, Todd M; Minot, Ethan D
2012-03-01
Biosensor response time, which depends sensitively on the transport of biomolecules to the sensor surface, is a critical concern for future biosensor applications. We have fabricated carbon nanotube field-effect transistor biosensors and quantified protein binding rates onto these nanoelectronic sensors. Using this experimental platform we test the effectiveness of a protein repellent coating designed to enhance protein flux to the all-electronic real-time biosensor. We observe a 2.5-fold increase in the initial protein flux to the sensor when upstream binding sites are blocked. Mass transport modelling is used to calculate the maximal flux enhancement that is possible with this strategy. Our results demonstrate a new methodology for characterizing nanoelectronic biosensor performance, and demonstrate a mass transport optimization strategy that is applicable to a wide range of microfluidic based biosensors. PMID:22252647
Magnetic susceptibility of semiconductors by an all-electron first-principles approach
Ohno, K. |; Mauri, F.; Louie, S.G. |
1997-07-01
The magnetic susceptibility ({chi}) of the semiconductors (diamond, Si, GaAs, and GaP) and of the inert-gas solids (Ne, Ar, and Kr) are evaluated within density-functional theory in the local-density approximation, using a mixed-basis all-electron approach. In Si, GaAs, GaP, Ar, and Kr, the contribution of core electrons to {chi} is comparable to that of valence electrons. However, our results show that the contribution associated with the core states is independent of the chemical environment and can be computed from the isolated atoms. Moreover, our results indicate that the use of a {open_quotes}scissor operator{close_quotes} does not improve the agreement of the theoretical {chi} with experiments. {copyright} {ital 1997} {ital The American Physical Society}
Hybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0
NASA Astrophysics Data System (ADS)
Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan
2010-05-01
We present an efficient implementation of the Perdew-Burke-Ernzerhof hybrid functional PBE0 within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise to a computationally expensive nonlocal potential in the one-particle Schrödinger equation. The matrix elements of this exchange potential are calculated with the help of an auxiliary basis that is constructed from products of FLAPW basis functions. By representing the Coulomb interaction in this basis the nonlocal exchange term becomes a Brillouin-zone sum over vector-matrix-vector products. The Coulomb matrix is calculated only once at the beginning of a self-consistent-field cycle. We show that it can be made sparse by a suitable unitary transformation of the auxiliary basis, which accelerates the computation of the vector-matrix-vector products considerably. Additionally, we exploit spatial and time-reversal symmetry to identify the nonvanishing exchange matrix elements in advance and to restrict the k summations for the nonlocal potential to an irreducible set of k points. Favorable convergence of the self-consistent-field cycle is achieved by a nested density-only and density-matrix iteration scheme. We discuss the convergence with respect to the parameters of our numerical scheme and show results for a variety of semiconductors and insulators, including the oxides ZnO, EuO, Al2O3 , and SrTiO3 , where the PBE0 hybrid functional improves the band gaps and the description of localized states in comparison with the PBE functional. Furthermore, we find that in contrast to conventional local exchange-correlation functionals ferromagnetic EuO is correctly predicted to be a semiconductor.
NASA Astrophysics Data System (ADS)
Atta-Fynn, Raymond; Ray, Asok K.
2007-04-01
Fully relativistic full-potential density functional calculations with an all-electron linearized augmented plane wave plus local orbitals method have been performed to investigate the electronic and geometric structures of atomic carbon, nitrogen, and oxygen chemisorption on the (1 0 0) surface of δ-Pu. For all chemisorption processes, the center adsorption site is found to be the most preferred site with chemisorption energies of 7.964, 7.665, and 8.335 eV for the C, N, and O adatoms, respectively. The respective optimized distances of the C, N, and O adatoms from the surface were found to be 0.26, 0.35, and 0.48 Å. The work functions and the net magnet moments, respectively, increased and decreased in all cases compared with the bare δ-Pu (1 0 0) surface. In particular, the work function shift is largest for the least preferred top site and lowest for the most preferred center site. A detailed analysis of partial charges inside the atomic spheres, charge density distributions, and the local density of states have been performed to investigate the nature of the interaction between the surface Pu atoms and the adatoms.
Kuwahara, Riichi; Tadokoro, Yoichi; Ohno, Kaoru
2014-08-28
In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree-Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is in excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA. PMID:25173006
All-electron GW quasiparticle band structures of group 14 nitride compounds
NASA Astrophysics Data System (ADS)
Chu, Iek-Heng; Kozhenikov, Anton; Schulthess, Thomas; Cheng, Hai-Ping
2014-03-01
We have investigated the group 14 nitrides (M3N4) in both the spinel phase (with M =C, Si, Ge and Sn) and the beta phase (with M =Si, Ge and Sn) using density functional theory (DFT) with the local density approximation (LDA). The Kohn-Sham energies of these systems are first calculated within the framework of full-potential LAPW and then corrected using single-shot G0W0 calculations, which we have implemented in the Exciting-Plus code. Direct bands gap at the Γ point are found for all spinel-type nitrides. The calculated band gaps of Si3N4, Ge3N4 and Sn3N4 agree with experiment. We also find that for all systems studied, our GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core 3d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications. This work is supported by NSF/DMR-0804407 and DOE/BES-DE-FG02-02ER45995. Computations are performed using facilities at NERSC.
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
NASA Astrophysics Data System (ADS)
Willand, Alex; Kvashnin, Yaroslav O.; Genovese, Luigi; Vázquez-Mayagoitia, Álvaro; Deb, Arpan Krishna; Sadeghi, Ali; Deutsch, Thierry; Goedecker, Stefan
2013-03-01
By adding a nonlinear core correction to the well established dual space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew-Burke-Ernzerhof [J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), 10.1103/PhysRevLett.77.3865] functional and demonstrate that they exhibit excellent accuracy. Our benchmarks for the G2-1 test set show average atomization energy errors of only half a kcal/mol. The pseudopotentials also remain highly reliable for high pressure phases of crystalline solids. When supplemented by empirical dispersion corrections [S. Grimme, J. Comput. Chem. 27, 1787 (2006), 10.1002/jcc.20495; S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010), 10.1063/1.3382344] the average error in the interaction energy between molecules is also about half a kcal/mol. The accuracy that can be obtained by these pseudopotentials in combination with a systematic basis set is well superior to the accuracy that can be obtained by commonly used medium size Gaussian basis sets in all-electron calculations.
Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin
2015-02-01
Under the framework of DFT, an all-electron scalar relativistic calculation on the adsorption of Aun (n = 1-13) clusters toward methanol molecule has been performed with the generalized gradient approximation at PW91 level. Our calculation results reveal that the small gold cluster would like to bond with oxygen of methanol molecule at the edge of gold cluster plane. After adsorption, the chemical activities of hydroxyl group and methyl group are enhanced to some extent. The even-numbered AunCH3OH cluster with closed-shell electronic configuration is relatively more stable than the neighboring odd-numbered AunCH3OH cluster with open-shell electronic configuration. All the AunCH3OH clusters prefer low spin multiplicity (M = 1 for even-numbered AuNCH3OH clusters, M = 2 for odd-numbered AunCH3OH clusters) and the magnetic moments are mainly contributed by gold atoms. The odd-even alterations of magnetic moments and electronic configurations can be observed clearly and may be simply understood in terms of the electron pairing effect. PMID:26353643
Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.
Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F
2016-10-01
Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc. PMID:27510431
Mizutani, U; Inukai, M; Sato, H; Zijlstra, E S; Lin, Q
2014-05-16
There are three key electronic parameters in elucidating the physics behind the Hume–Rothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/1–2/1–2/1 (N = 680) and 1/1–1/1–1/1 (N = 160–162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/1–2/1–2/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/1–1/1–1/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with = 50, 46 and 42; and were claimed to obey the e/a = 2.30, 2.10–2.15 and 1.70–1.80 rules, respectively.
NASA Astrophysics Data System (ADS)
Rivelino, Roberto; Malaspina, Thaciana; Fileti, Eudes E.
2009-01-01
We have investigated the stability, electronic properties, Rayleigh (elastic), and Raman (inelastic) depolarization ratios, infrared and Raman absorption vibrational spectra of fullerenols [C60(OH)n] with different degrees of hydroxylation by using all-electron density-functional-theory (DFT) methods. Stable arrangements of these molecules were found by means of full geometry optimizations using Becke’s three-parameter exchange functional with the Lee, Yang, and Parr correlation functional. This DFT level has been combined with the 6-31G(d,p) Gaussian-type basis set, as a compromise between accuracy and capability to treat highly hydroxylated fullerenes, e.g., C60(OH)36 . Thus, the molecular properties of fullerenols were systematically analyzed for structures with n=1 , 2, 3, 4, 8, 10, 16, 18, 24, 32, and 36. From the electronic structure analysis of these molecules, we have evidenced an important effect related to the weak chemical reactivity of a possible C60(OH)24 isomer. To investigate Raman scattering and the vibrational spectra of the different fullerenols, frequency calculations are carried out within the harmonic approximation. In this case a systematic study is only performed for n=1-4 , 8, 10, 16, 18, and 24. Our results give good agreements with the expected changes in the spectral absorptions due to the hydroxylation of fullerenes.
All-electron mixed basis G W calculations of TiO2 and ZnO crystals
NASA Astrophysics Data System (ADS)
Zhang, Ming; Ono, Shota; Nagatsuka, Naoki; Ohno, Kaoru
2016-04-01
In transition metal oxide systems, there exists a serious discrepancy between the theoretical quasiparticle energies and the experimental photoemission energies. To improve the accuracy of electronic structure calculations for these systems, we use the all-electron mixed basis GW method, in which single-particle wave functions are accurately described by the linear combinations of plane waves and atomic orbitals. We adopt the full ω integration to evaluate the correlation part of the self-energy and compare the results with those obtained by plasmon pole models. We present the quasiparticle energies and band gap of titanium dioxide (TiO2) and zinc oxide (ZnO) within the one-shot GW approximation. The results are in reasonable agreement with experimental data in the case of TiO2 but underestimated by about 0.6-1.4 eV from experimental data in the case of ZnO, although our results are comparable to previous one-shot GW calculations. We also explain a new approach to perform ω integration very efficiently and accurately.
Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations
Webster, R. Harrison, N. M.; Bernasconi, L.
2015-06-07
We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.
Safety assessment of the conversion of toll plazas to all-electronic toll collection system.
Abuzwidah, Muamer; Abdel-Aty, Mohamed
2015-07-01
Traditional mainline toll plaza (TMTP) is considered the most high-risk location on the toll roads. Conversion from TMTP or hybrid mainline toll plaza (HMTP) to an all-electronic toll collection (AETC) system has demonstrated measured improvement in traffic operations and environmental issues. However, there is a lack of research that quantifies the safety impacts of these new tolling systems. This study evaluated the safety effectiveness of the conversion from TMTP or HMTP to AETC system. An extensive data collection was conducted that included hundred mainline toll plazas located on more than 750 miles of toll roads in Florida. Various observational before-after studies including the empirical Bayes method were applied. The results indicated that the conversion from the TMTP to an AETC system resulted in an average crash reduction of 76, 75, and 68% for total, fatal-and-injury and property damage only (PDO) crashes, respectively; for rear end and lane change related (LCR) crashes the average reductions were 80 and 74%, respectively. The conversion from HMTP to AETC system enhanced traffic safety by reducing crashes by 24, 28 and 20% of total, fatal-and-injury, and PDO crashes respectively; also, for rear end and LCR crashes, the average reductions were 15 and 22%, respectively. Overall, this paper provided an up-to-date safety impact of using different toll collection systems. The results proved that the AETC system significantly improved traffic safety for all crash categories; and changed toll plazas from the highest risk on Expressways to be similar to regular segments. PMID:25909391
All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters.
Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin
2011-08-01
An all-electron scalar relativistic calculation was performed on Au( n )H(2)O (n = 1-13) clusters using density functional theory (DFT) with the generalized gradient approximation at PW91 level. The calculation results reveal that, after adsorption, the small gold cluster would like to bond with oxygen and the H(2)O molecule prefers to occupy the single fold coordination site. Reflecting the strong scalar relativistic effect, Au( n ) geometries are distorted slightly but still maintain a planar structure. The Au-Au bond is strengthened and the H-O bond is weakened, as manifested by the shortening of the Au-Au bond-length and the lengthening of the H-O bond-length. The H-O-H bond angle becomes slightly larger. The enhancement of reactivity of the H(2)O molecule is obvious. The Au-O bond-lengths, adsorption energies, VIPs, HLGs, HOMO (LUMO) energy levels, charge transfers and the highest vibrational frequencies of the Au-O mode for Au( n )H(2)O clusters exhibit an obvious odd-even oscillation. The most favorable adsorption between small gold clusters and the H(2)O molecule takes place when the H(2)O molecule is adsorbed onto an even-numbered Au( n ) cluster and becomes an Au( n )H(2)O cluster with an even number of valence electrons. The odd-even alteration of magnetic moments is observed in Au( n )H(2)O clusters and may serve as material with a tunable code capacity of "0" and "1" by adsorbing a H(2)O molecule onto an odd or even-numbered small gold cluster. PMID:21140279
Trovato, Maria Antonietta; Palmara, Vittorio Italo; Rapisarda, Agnese Maria Chiara; Sturlese, Emanuele; De Dominici, Rosanna; Alecci, Stefano; D'Amico, Paolo; Triolo, Onofrio
2016-01-01
Endometriosis is defined as the presence of endometrial mucosa (glands and stroma) abnormally implanted in locations other than the uterine cavity. Deep infiltrating endometriosis (DIE) is considered the most aggressive presentation of the disease, penetrating more than 5 mm in affected tissues, and it is reported in approximately 20% of all women with endometriosis. DIE can cause a complete distortion of the pelvic anatomy and it mainly involves uterosacral ligaments, bladder, rectovaginal septum, rectum, and rectosigmoid colon. This review describes the state of the art in laparoscopic approach for DIE with a special interest in intestinal involvement, according to recent literature findings. Our attention has been focused particularly on full-thickness excision versus shaving technique in deep endometriosis intestinal involvement. Particularly, the aim of this paper is clarifying from the clinical and methodological points of view the best surgical treatment of deep intestinal endometriosis, since there is no standard of care in the literature and in different surgical settings. Indeed, this review tries to suggest when it is advisable to manage the full-thickness excision or the shaving technique, also analyzing perioperative management, main complications, and surgical outcomes. PMID:27579309
Laganà, Antonio Simone; Vitale, Salvatore Giovanni; Trovato, Maria Antonietta; Palmara, Vittorio Italo; Rapisarda, Agnese Maria Chiara; Granese, Roberta; Sturlese, Emanuele; De Dominici, Rosanna; Alecci, Stefano; Padula, Francesco; Chiofalo, Benito; Grasso, Roberta; Cignini, Pietro; D'Amico, Paolo; Triolo, Onofrio
2016-01-01
Endometriosis is defined as the presence of endometrial mucosa (glands and stroma) abnormally implanted in locations other than the uterine cavity. Deep infiltrating endometriosis (DIE) is considered the most aggressive presentation of the disease, penetrating more than 5 mm in affected tissues, and it is reported in approximately 20% of all women with endometriosis. DIE can cause a complete distortion of the pelvic anatomy and it mainly involves uterosacral ligaments, bladder, rectovaginal septum, rectum, and rectosigmoid colon. This review describes the state of the art in laparoscopic approach for DIE with a special interest in intestinal involvement, according to recent literature findings. Our attention has been focused particularly on full-thickness excision versus shaving technique in deep endometriosis intestinal involvement. Particularly, the aim of this paper is clarifying from the clinical and methodological points of view the best surgical treatment of deep intestinal endometriosis, since there is no standard of care in the literature and in different surgical settings. Indeed, this review tries to suggest when it is advisable to manage the full-thickness excision or the shaving technique, also analyzing perioperative management, main complications, and surgical outcomes. PMID:27579309
Parent, Lucas R; Cheng, Yingwen; Sushko, Peter V; Shao, Yuyan; Liu, Jun; Wang, Chong-Min; Browning, Nigel D
2015-02-11
Magnesium is of great interest as a replacement for lithium in next-generation ion-transfer batteries but Mg-metal anodes currently face critical challenges related to the formation of passivating layers during Mg-plating/stripping and anode-electrolyte-cathode incompatibilities. Alternative anode materials have the potential to greatly extend the spectrum of suitable electrolyte chemistries but must be systematically tailored for effective Mg(2+) storage. Using analytical (scanning) transmission electron microscopy ((S)TEM) and ab initio modeling, we have investigated Mg(2+) insertion and extraction mechanisms and transformation processes in β-SnSb nanoparticles (NPs), a promising Mg-alloying anode material. During the first several charge-discharge cycles (conditioning), the β-SnSb particles irreversibly transform into a porous network of pure-Sn and Sb-rich subparticles, as Mg ions replace Sn atoms in the SnSb lattice. After electrochemical conditioning, small Sn particles/grains (<33 ± 20 nm) exhibit highly reversible Mg-storage, while the Sb-rich domains suffer substantial Mg trapping and contribute little to the system performance. This result strongly indicates that pure Sn can act as a high-capacity Mg-insertion anode as theoretically predicted, but that its performance is strongly size-dependent, and stable nanoscale Sn morphologies (<40 nm) are needed for superior, reversible Mg-storage and fast system kinetics. PMID:25531653
Cho, Young-Sang; Le Roy, Robert J
2016-01-14
All available "conventional" absorption/emission spectroscopic data have been combined with photodissociation data and translational spectroscopy data in a global analysis that yields analytic potential energy and Born-Oppenheimer breakdown functions for the X(1)Σ(+) and A(1)Π states of CH(+) and its isotopologues that reproduce all of the data (on average) within their assigned uncertainties. For the ground X(1)Σ(+) state, this fully quantum mechanical "Direct-Potential-Fit" analysis yielded an improved empirical well depth of e = 34 362.8(3) cm(-1) and equilibrium bond length of re = 1.128 462 5 (58) Å. For the A(1)Π state, the resulting well depth and equilibrium bond length are e = 10 303.7(3) cm(-1) and re = 1.235 896 (14) Å, while the electronic isotope shift from the hydride to the deuteride is ΔTe = - 5.99(±0.08) cm(-1). PMID:26772575
Ishida, Toyokazu
2008-09-17
To further understand the catalytic role of the protein environment in the enzymatic process, the author has analyzed the reaction mechanism of the Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM). By introducing a new computational strategy that combines all-electron QM calculations with ab initio QM/MM modelings, it was possible to simulate the molecular interactions between the substrate and the protein environment. The electrostatic nature of the transition state stabilization was characterized by performing all-electron QM calculations based on the fragment molecular orbital technique for the entire enzyme.
All-electron topological insulator in InAs double wells
NASA Astrophysics Data System (ADS)
Erlingsson, Sigurdur I.; Egues, J. Carlos
2015-01-01
We show that electrons in ordinary III-V semiconductor double wells with an in-plane modulating periodic potential and interwell spin-orbit interaction are tunable topological insulators (TIs). Here the essential TI ingredients, namely, band inversion and the opening of an overall bulk gap in the spectrum arise, respectively, from (i) the combined effect of the double-well even-odd state splitting ΔSAS together with the superlattice potential and (ii) the interband Rashba spin-orbit coupling η . We corroborate our exact diagonalization results with an analytical nearly-free-electron description that allows us to derive an effective Bernevig-Hughes-Zhang model. Interestingly, the gate-tunable mass gap M drives a topological phase transition featuring a discontinuous Chern number at ΔSAS˜5.4 meV . Finally, we explicitly verify the bulk-edge correspondence by considering a strip configuration and determining not only the bulk bands in the nontopological and topological phases but also the edge states and their Dirac-like spectrum in the topological phase. The edge electronic densities exhibit peculiar spatial oscillations as they decay away into the bulk. For concreteness, we present our results for InAs-based wells with realistic parameters.
NASA Technical Reports Server (NTRS)
Goodsell, Aga M.; Madson, Michael D.; Melton, John E.
1989-01-01
The TranAir full-potential code and the FLO57 Euler code were used to calculate transonic flow solutions over two configurations of a generic fighter model. The results were computed at Mach numbers of 0.60 and 0.80 for angles of attack between 0 and 12 deg for TranAir and between 4 and 20 deg for FLO57. Due to the fact that TranAir solves the full-potential equations for transonic flow, TranAir is only accurate to about alpha = 8 deg, at which point the experimental results show the formation of a vortex at the leading edge. Euler results show good agreement with experimental results until vortex breakdown occurs in the solutions.
NASA Technical Reports Server (NTRS)
Dyall, Kenneth G.
1991-01-01
Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.
NASA Technical Reports Server (NTRS)
Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.
1992-01-01
The TranAir computer program calculates transonic flow about arbitrary configurations at subsonic, transonic, and supersonic freestream Mach numbers. TranAir solves the nonlinear full potential equations subject to a variety of boundary conditions modeling wakes, inlets, exhausts, porous walls, and impermeable surfaces. Regions with different total temperature and pressure can be represented. The user's manual describes how to run the TranAir program and its graphical support programs.
Asynchronous electro-optic sampling of all-electronically generated ultrashort voltage pulses
NASA Astrophysics Data System (ADS)
Füser, Heiko; Bieler, Mark; Ahmed, Sajjad; Verbeyst, Frans
2015-02-01
We measure the output of an electrical pulse generator with a repetition rate of 76 MHz employing a laser-based asynchronous sampling technique with an effective sampling frequency of 250 GHz. A best estimate of the resulting 13 ns long waveform is obtained from multiple waveform measurements, which are taken without any trigger event and subsequently aligned in time. This asynchronous sampling scheme can even be adopted in situations where small phase drifts between the electrical pulse generator and the laser occur, making synchronized sampling very difficult. In addition to accurate measurements, the proposed asynchronous measurement scheme allows for the construction of covariance matrices with full rank since a large number of time traces is acquired. Such matrices might reveal correlations which do not appear in low-rank matrices. We believe that the asynchronous sampling technique advocated in this paper will prove to be a valuable characterization tool covering an ultra-broadband frequency range from below 100 MHz to above 100 GHz.
Eisfeld, Wolfgang; Vieuxmaire, Olivier; Viel, Alexandra
2014-06-14
A scheme to produce accurate full-dimensional coupled diabatic potential energy surfaces including dissociative regions and suitable for dynamical calculations is proposed. The scheme is successfully applied to model the two-sheeted surface of the {sup 2}E{sup ″} state of the NO{sub 3} radical. An accurate potential energy surface for the NO{sub 3}{sup −} anion ground state is developed as well. Both surfaces are based on high-level ab initio calculations. The model consists of a diabatic potential matrix, which is expanded to higher order in terms of symmetry polynomials of symmetry coordinates. The choice of coordinates is key for the accuracy of the obtained potential energy surfaces and is discussed in detail. A second central aspect is the generation of reference data to fit the expansion coefficients of the model for which a stochastic approach is proposed. A third ingredient is a new and simple scheme to handle problematic regions of the potential energy surfaces, resulting from the massive undersampling by the reference data unavoidable for high-dimensional problems. The final analytical diabatic surfaces are used to compute the lowest vibrational levels of NO{sub 3}{sup −} and the photo-electron detachment spectrum of NO{sub 3}{sup −} leading to the neutral radical in the {sup 2}E{sup ″} state by full dimensional multi-surface wave-packet propagation for NO{sub 3} performed using the Multi-Configuration Time Dependent Hartree method. The achieved agreement of the simulations with available experimental data demonstrates the power of the proposed scheme and the high quality of the obtained potential energy surfaces.
NASA Astrophysics Data System (ADS)
Ye, Lin-Hui
2015-02-01
The Kohn-Sham orbital kinetic energy density τσ(r ) =∑iwi σ|∇ψi σ(r ) | 2 is one fundamental quantity for constructing metageneralized gradient approximations (meta-GGAs) for use by density functional theory. We present a computational scheme of τσ(r ) for the full-potential linearized augmented plane-wave (FLAPW) method. Our scheme is highly accurate and efficient and easy to implement with existing computer codes. To illustrate its performance, we construct the Becke-Johnson meta-GGA exchange potentials for Be, Ne, Mg, Ar, Ca, Zn, Kr, and Cd atoms, which are in very good agreement with the original results. For bulk solids, we construct the Tran-Blaha modified Becke-Johnson potential (mBJ) and confirm its capability to calculate band gaps with the reported bad convergence of the mBJ potential being substantially improved. The present computational scheme of τσ(r ) should also be valuable for developing other meta-GGAs in the FLAPW as well as in similar methods utilizing atom centered basis functions.
NASA Astrophysics Data System (ADS)
Jorge, F. E.; Martins, L. S. C.; Franco, M. L.
2016-01-01
Segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) for the elements from Ce to Lu are generated to be used with the non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. At the B3LYP level, the DZP-DKH atomic ionization energies and equilibrium bond lengths and atomization energies of the lanthanide trifluorides are evaluated and compared with benchmark theoretical and experimental data reported in the literature. In general, this compact size set shows to have a regular, efficient, and reliable performance. It can be particularly useful in molecular property calculations that require explicit treatment of the core electrons.
Chantler, C T; Bourke, J D
2014-04-01
X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range of material classes from bulk solids to aqueous solutions and active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations of spectra over an extended energy range using full-potential cluster modelling, and have demonstrated particular sensitivity in XAFS to a fundamental electron transport property-the electron inelastic mean free path (IMFP). We develop electron IMFP theory using a unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting for optical transitions dictated by the complex band structure of the solid. These advances are coupled with improved XAFS modelling to determine wide energy-range absorption spectra for molybdenum. This represents a critical test case of the theory, as measurements of molybdenum K-edge XAFS represent the most accurate determinations of XAFS spectra for any material. We find that we are able to reproduce an extended range of oscillatory structure in the absorption spectrum, and demonstrate a first-time theoretical determination of the absorption coefficient of molybdenum over the entire extended XAFS range utilizing a full-potential cluster model. PMID:24651638
NASA Astrophysics Data System (ADS)
Aghajani, Hamid; Moradzadeh, Ali; Zeng, Hualin
2011-10-01
The normalized full gradient (NFG) represents the full gradient of the gravity anomaly at a point divided by the average of the full gradient at the same point. The NFG minimum between two maxima in an NFG section or a closed minimum surrounded by closed maxima on an NFG map may indicate density-deficient anomalies closely related to possible oil-gas reservoirs. On a cross-section, closed minima can be used to estimate the depth to centers of possible hydrocarbon reservoirs. The NFG map can also be used to locate oil-gas exploratory wells for estimation of the depth of possible reservoirs. The objective of this paper is to use two and three-dimensional (2D and 3D) NFG on gravity data of the Tabas basin in Yazd province, eastern Iran. A hypothetical model is first considered to explore the NFG characteristics and their relationship with the geometry of the model. The physical properties of the model are then studied to simplify the interpretation of real data. Finally 2D and 3D NFG models are developed for real gravity data to predict the location of any possible high potential oil-gas reservoirs. The results obtained indicate two zones in the northern and central parts of the Tabas basin suitable for hydrocarbon prospecting. However, the favorable zone located in the middle of the basin in which anticline E is detected at a depth of 5-7 km is more important for the purpose of hydrocarbon exploration.
Li, Jun; Guo, Hua
2015-12-14
A globally accurate full-dimensional potential energy surface (PES) for the OH + CH4 → H2O + CH3 reaction is developed using the permutation invariant polynomial-neural network approach based on ∼135,000 points at the level of correlated coupled cluster singles, doubles, and perturbative triples level with the augmented correlation consistent polarized valence triple-zeta basis set. The total root mean square fitting error is only 3.9 meV or 0.09 kcal/mol. This PES is shown to reproduce energies, geometries, and harmonic frequencies of stationary points along the reaction path. Kinetic and dynamical calculations on the PES indicated a good agreement with the available experimental data. PMID:26671351
Rossi, Daniela; Nasti, Rita; Marra, Annamaria; Meneghini, Silvia; Mazzeo, Giuseppe; Longhi, Giovanna; Memo, Maurizio; Cosimelli, Barbara; Greco, Giovanni; Novellino, Ettore; Da Settimo, Federico; Martini, Claudia; Taliani, Sabrina; Abbate, Sergio; Collina, Simona
2016-05-01
The chiral separation of enantiomeric couples of three potential A3 adenosine receptor antagonists: (R/S)-N-(6-(1-phenylethoxy)-2-(propylthio)pyrimidin-4-yl)acetamide (), (R/S)-N-(2-(1-phenylethylthio)-6-propoxypyrimidin-4-yl)acetamide (), and (R/S)-N-(2-(benzylthio)-6-sec-butoxypyrimidin-4-yl)acetamide () was achieved by high-performance liquid chromatography (HPLC). Three types of chiroptical spectroscopies, namely, optical rotatory dispersion (ORD), electronic circular dichroism (ECD), and vibrational circular dichroism (VCD), were applied to enantiomeric compounds. Through comparison with Density Functional Theory (DFT) calculations, encompassing extensive conformational analysis, full assignment of the absolute configuration (AC) for the three sets of compounds was obtained. Chirality 28:434-440, 2016. © 2016 Wiley Periodicals, Inc. PMID:27095007
NASA Astrophysics Data System (ADS)
Li, Jun; Guo, Hua
2015-12-01
A globally accurate full-dimensional potential energy surface (PES) for the OH + CH4 → H2O + CH3 reaction is developed using the permutation invariant polynomial-neural network approach based on ˜135 000 points at the level of correlated coupled cluster singles, doubles, and perturbative triples level with the augmented correlation consistent polarized valence triple-zeta basis set. The total root mean square fitting error is only 3.9 meV or 0.09 kcal/mol. This PES is shown to reproduce energies, geometries, and harmonic frequencies of stationary points along the reaction path. Kinetic and dynamical calculations on the PES indicated a good agreement with the available experimental data.
NASA Astrophysics Data System (ADS)
Reshak, Ali Hussain; Auluck, S.
2005-04-01
The band structure, density of states and anisotropic frequency-dependent optical properties have been calculated for the 1 T and 2 H phases of TaS 2 and TaSe 2 using the full-potential linear augmented plane wave (FPLAPW) method. In the 1 T and 2 H phases, when S is replaced by Se, the unoccupied Ta-5d and chalcogen-p bands move closer to the Fermi energy EF and the bandwidth of the chalcogen-s group decreases. Compared to the 1 T phase, in the 2 H phase the occupied/unoccupied bands move towards higher/lower energies with respect to EF. In the 1 T phase, when S is replaced by Se, the peak positions in the imaginary part of the frequency-dependent dielectric function ε2(ω) move towards lower energies by 0.5 eV. The single peak at 6 eV in ε2(ω) of the 1 T phase is split into two peaks in the 2 H phase. We make a detailed comparison of the frequency-dependent reflectivity and absorption coefficient with the available experimental data. The linear muffin tin orbital method within the atomic sphere approximation (LMTO-ASA) shows poor agreement with the experimental data while our FPLAPW results give excellent agreement with the experimental data suggesting that a better representation of the potential is essential for calculating optical properties accurately.
NASA Astrophysics Data System (ADS)
Xu, Junqing; Krüger, Peter; Natoli, Calogero R.; Hayakawa, Kuniko; Wu, Ziyu; Hatada, Keisuke
2015-09-01
The x-ray absorption near-edge structure of graphene, graphene oxide, and diamond is studied by the recently developed real-space full potential multiple scattering (FPMS) theory with space-filling cells. It is shown how accurate potentials for FPMS can be generated from self-consistent charge densities obtained with other schemes, especially the projector augmented wave method. Compared to standard multiple scattering calculations in the muffin-tin approximation, FPMS gives much better agreement with experiment. The effects of various structural modifications on the graphene spectra are well reproduced. (1) Stacking of graphene layers increases the peak intensity in the higher energy region. (2) The spectrum of the C atom located at the edge of a graphene sheet shows a prominent pre-edge structure. (3) Adsorption of oxygen gives rise to the so-called interlayer-state peak. Moreover, O K-edge spectra of graphene oxide are calculated for three types of bonding, C-OH, C-O-C, and C-O, and the proportions of these bondings at 800 ∘C are deduced by fitting them to the experimental spectrum.
Song, Hongwei; Lu, Yunpeng; Li, Jun; Yang, Minghui; Guo, Hua
2016-04-28
An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD3 reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi's rules, but can be rationalized by the recently proposed sudden vector projection model. PMID:27131546
NASA Astrophysics Data System (ADS)
Song, Hongwei; Lu, Yunpeng; Li, Jun; Yang, Minghui; Guo, Hua
2016-04-01
An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD3 reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi's rules, but can be rationalized by the recently proposed sudden vector projection model.
NASA Astrophysics Data System (ADS)
Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui
2016-01-01
The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes. In this work, a full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H2O-Ar, which explicitly incorporates interdependence on the intramolecular (Q1, Q2, Q3) normal-mode coordinates of the H2O monomer, has been calculated. In addition, four analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (v1, v2, v3) = (0, 0, 0), (0, 0, 1), (1, 0, 0), (0, 1, 0) states of H2O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 442 points has root-mean-square (rms) deviation smaller than 0.15 cm-1, and required only 58 parameters. With the 3D PESs of H2O-Ar dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. This showed that the resulting vibrationally averaged PESs provide good representations of the experimental infrared data, with rms discrepancies smaller than 0.02 cm-1 for all three rotational branches of the asymmetric stretch fundamental transitions. The infrared band origin shifts associated with three fundamental bands of H2O in H2O-Ar complex are predicted for the first time and are found to be in good agreement with the (extrapolated) experimental values. Upon introduction of additional intramolecular degrees of freedom into the intermolecular potential energy surface, there is clear spectroscopic evidence of intra- and intermolecular vibrational couplings.
NASA Astrophysics Data System (ADS)
Knuth, Franz; Carbogno, Christian; Atalla, Viktor; Blum, Volker; Scheffler, Matthias
2015-05-01
We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semi-local approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of exact exchange (hybrid functionals) is included. In this work, we discuss the details of the implementation including the numerical corrections for sparse integrations grids which allow to produce accurate results. We validate the implementation for a variety of test cases by comparing to strain derivatives performed via finite differences. Additionally, we include the detailed definition of the overlapping atom-centered integration formalism used in this work to obtain total energies and their derivatives.
Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui
2016-01-01
The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes. In this work, a full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H2O-Ar, which explicitly incorporates interdependence on the intramolecular (Q1, Q2, Q3) normal-mode coordinates of the H2O monomer, has been calculated. In addition, four analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (v1, v2, v3) = (0, 0, 0), (0, 0, 1), (1, 0, 0), (0, 1, 0) states of H2O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 442 points has root-mean-square (rms) deviation smaller than 0.15 cm(-1), and required only 58 parameters. With the 3D PESs of H2O-Ar dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. This showed that the resulting vibrationally averaged PESs provide good representations of the experimental infrared data, with rms discrepancies smaller than 0.02 cm(-1) for all three rotational branches of the asymmetric stretch fundamental transitions. The infrared band origin shifts associated with three fundamental bands of H2O in H2O-Ar complex are predicted for the first time and are found to be in good agreement with the (extrapolated) experimental values. Upon introduction of additional intramolecular degrees of freedom into the intermolecular potential energy surface, there is clear spectroscopic evidence of intra- and intermolecular vibrational couplings. PMID:26747800
NASA Technical Reports Server (NTRS)
Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.
1992-01-01
A new computer program, called TranAir, for analyzing complex configurations in transonic flow (with subsonic or supersonic freestream) was developed. This program provides accurate and efficient simulations of nonlinear aerodynamic flows about arbitrary geometries with the ease and flexibility of a typical panel method program. The numerical method implemented in TranAir is described. The method solves the full potential equation subject to a set of general boundary conditions and can handle regions with differing total pressure and temperature. The boundary value problem is discretized using the finite element method on a locally refined rectangular grid. The grid is automatically constructed by the code and is superimposed on the boundary described by networks of panels; thus no surface fitted grid generation is required. The nonlinear discrete system arising from the finite element method is solved using a preconditioned Krylov subspace method embedded in an inexact Newton method. The solution is obtained on a sequence of successively refined grids which are either constructed adaptively based on estimated solution errors or are predetermined based on user inputs. Many results obtained by using TranAir to analyze aerodynamic configurations are presented.
Chen, Liuyang; Shao, Kejie; Chen, Jun; Yang, Minghui; Zhang, Dong H
2016-05-21
This work performs a time-dependent wavepacket study of the H2 + C2H → H + C2H2 reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H2 + C2H↔H + C2H2, H + C2H2 → HCCH2, and HCCH2 radial isomerization reaction regions. The reaction dynamics of H2 + C2H → H + C2H2 are investigated using full-dimensional quantum dynamics method. The initial-state selected reaction probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H2 vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C2H slightly inhibits the reaction. The excitations of two stretching modes of C2H molecule have negligible effect on the reactivity. The integral cross section is calculated with J-shift approximation and the mode selectivity in this reaction is discussed. The rate constants over 200-2000 K are calculated and agree well with the experimental measured values. PMID:27208951
Hope Wilkinson, Katheryn; Strait, Jacqueline M.; Hozalski, Raymond M.; Sadowksy, Michael J.; Hamilton, Matthew J.
2015-01-01
The bacterial community composition of the full-scale biologically active, granular activated carbon (BAC) filters operated at the St. Paul Regional Water Services (SPRWS) was investigated using Illumina MiSeq analysis of PCR-amplified 16S rRNA gene fragments. These bacterial communities were consistently diverse (Shannon index, >4.4; richness estimates, >1,500 unique operational taxonomic units [OTUs]) throughout the duration of the 12-month study period. In addition, only modest shifts in the quantities of individual bacterial populations were observed; of the 15 most prominent OTUs, the most highly variable population (a Variovorax sp.) modulated less than 13-fold over time and less than 8-fold from filter to filter. The most prominent population in the profiles was a Nitrospira sp., representing 13 to 21% of the community. Interestingly, very few of the known ammonia-oxidizing bacteria (AOB; <0.07%) and no ammonia-oxidizing Archaea were detected in the profiles. Quantitative PCR of amoA genes, however, suggested that AOB were prominent in the bacterial communities (amoA/16S rRNA gene ratio, 1 to 10%). We conclude, therefore, that the BAC filters at the SPRWS potentially contained significant numbers of unidentified and novel ammonia-oxidizing microorganisms that possess amoA genes similar to those of previously described AOB. PMID:26209671
Wang, Xu; Li, Meiyan; Liu, Junxin; Qu, Jiuhui
2016-07-01
Millions of tons of waste activated sludge (WAS) produced from biological wastewater treatment processes cause severe adverse environmental consequences. A better understanding of WAS composition is thus very critical for sustainable sludge management. In this work, the occurrence and distribution of several fundamental sludge constituents were explored in WAS samples from nine full-scale wastewater treatment plants (WWTPs) of Beijing, China. Among all the components investigated, active heterotrophic biomass was dominant in the samples (up to 9478mg/L), followed by endogenous residues (6736mg/L), extracellular polymeric substances (2088mg/L), and intracellular storage products (464mg/L) among others. Moreover, significant differences (p<0.05) were observed in composition profiles of sludge samples among the studied WWTPs. To identify the potential parameters affecting the variable fractions of sludge components, wastewater source as well as design and operational parameters of WWTPs were studied using statistical methods. The findings indicated that the component fraction of sewage sludge depends more on wastewater treatment alternatives than on wastewater characteristics among other parameters. A principal component analysis was conducted, which further indicated that there was a greater proportion of residual inert biomass in the sludge produced by the combined system of the conventional anaerobic/anoxic/oxic process and a membrane bioreactor. Additionally, a much longer solids retention time was also found to influence the sludge composition and induce an increase in both endogenous inert residues and extracellular polymeric substances in the sludge. PMID:27372138
NASA Astrophysics Data System (ADS)
Amari, S.; Bouhafs, B.
2016-09-01
Based on the first-principles methods, the structural, elastic, electronic, properties and magnetic ordering of californium monopnictides CfX (X = P) have been studied using the full-potential augmented plane wave plus local orbitals (FP-L/APW + lo) method within the framework of density functional theory (DFT). The electronic exchange correlation energy is described by generalized gradient approximation GGA and GGA+U (U is the Hubbard correction). The GGA+U method is applied to the rare-earth 5f states. We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii. The elastic properties of the studied compounds are only investigated in the most stable calculated phase. In order to gain further information, we have calculated Young's modulus, shear modulus, anisotropy factor and Kleinman parameter by the aid of the calculated elastic constants. The results mainly show that californium monopnictides CfX (X = P) have an antiferromagnetic spin ordering. Density of states (DOS) and charge densities for both compounds are also computed in the NaCl (B1) structure.
NASA Astrophysics Data System (ADS)
Chen, Liuyang; Shao, Kejie; Chen, Jun; Yang, Minghui; Zhang, Dong H.
2016-05-01
This work performs a time-dependent wavepacket study of the H2 + C2H → H + C2H2 reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H2 + C2H↔H + C2H2, H + C2H2 → HCCH2, and HCCH2 radial isomerization reaction regions. The reaction dynamics of H2 + C2H → H + C2H2 are investigated using full-dimensional quantum dynamics method. The initial-state selected reaction probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H2 vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C2H slightly inhibits the reaction. The excitations of two stretching modes of C2H molecule have negligible effect on the reactivity. The integral cross section is calculated with J-shift approximation and the mode selectivity in this reaction is discussed. The rate constants over 200-2000 K are calculated and agree well with the experimental measured values.
LaPara, Timothy M; Hope Wilkinson, Katheryn; Strait, Jacqueline M; Hozalski, Raymond M; Sadowksy, Michael J; Hamilton, Matthew J
2015-10-01
The bacterial community composition of the full-scale biologically active, granular activated carbon (BAC) filters operated at the St. Paul Regional Water Services (SPRWS) was investigated using Illumina MiSeq analysis of PCR-amplified 16S rRNA gene fragments. These bacterial communities were consistently diverse (Shannon index, >4.4; richness estimates, >1,500 unique operational taxonomic units [OTUs]) throughout the duration of the 12-month study period. In addition, only modest shifts in the quantities of individual bacterial populations were observed; of the 15 most prominent OTUs, the most highly variable population (a Variovorax sp.) modulated less than 13-fold over time and less than 8-fold from filter to filter. The most prominent population in the profiles was a Nitrospira sp., representing 13 to 21% of the community. Interestingly, very few of the known ammonia-oxidizing bacteria (AOB; <0.07%) and no ammonia-oxidizing Archaea were detected in the profiles. Quantitative PCR of amoA genes, however, suggested that AOB were prominent in the bacterial communities (amoA/16S rRNA gene ratio, 1 to 10%). We conclude, therefore, that the BAC filters at the SPRWS potentially contained significant numbers of unidentified and novel ammonia-oxidizing microorganisms that possess amoA genes similar to those of previously described AOB. PMID:26209671
NASA Astrophysics Data System (ADS)
Blum, Volker
This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.
Storchi, Loriano; Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Quiney, Harry M
2013-12-10
We propose a new complete memory-distributed algorithm, which significantly improves the parallel implementation of the all-electron four-component Dirac-Kohn-Sham (DKS) module of BERTHA (J. Chem. Theory Comput. 2010, 6, 384). We devised an original procedure for mapping the DKS matrix between an efficient integral-driven distribution, guided by the structure of specific G-spinor basis sets and by density fitting algorithms, and the two-dimensional block-cyclic distribution scheme required by the ScaLAPACK library employed for the linear algebra operations. This implementation, because of the efficiency in the memory distribution, represents a leap forward in the applicability of the DKS procedure to arbitrarily large molecular systems and its porting on last-generation massively parallel systems. The performance of the code is illustrated by some test calculations on several gold clusters of increasing size. The DKS self-consistent procedure has been explicitly converged for two representative clusters, namely Au20 and Au34, for which the density of electronic states is reported and discussed. The largest gold cluster uses more than 39k basis functions and DKS matrices of the order of 23 GB. PMID:26592273
Gong, Jian; Kim, Chang-Jin “CJ”
2009-01-01
Electrowetting-on-dielectric (EWOD) actuation enables digital (or droplet) microfluidics where small packets of liquids are manipulated on a two-dimensional surface. Due to its mechanical simplicity and low energy consumption, EWOD holds particular promise for portable systems. To improve volume precision of the droplets, which is desired for quantitative applications such as biochemical assays, existing practices would require near-perfect device fabricaion and operation conditions unless the droplets are generated under feedback control by an extra pump setup off of the chip. In this paper, we develop an all-electronic (i.e., no ancillary pumping) real-time feedback control of on-chip droplet generation. A fast voltage modulation, capacitance sensing, and discrete-time PID feedback controller are integrated on the operating electronic board. A significant improvement is obtained in the droplet volume uniformity, compared with an open loop control as well as the previous feedback control employing an external pump. Furthermore, this new capability empowers users to prescribe the droplet volume even below the previously considered minimum, allowing, for example, 1:x (x < 1) mixing, in comparison to the previously considered n:m mixing (i.e., n and m unit droplets). PMID:18497909
Janke, Svenja M; Auerbach, Daniel J; Wodtke, Alec M; Kandratsenka, Alexander
2015-09-28
We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H-Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab. PMID:26429033
Janke, Svenja M.; Auerbach, Daniel J.; Kandratsenka, Alexander; Wodtke, Alec M.
2015-09-28
We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H–Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.
Wang, Bin; Lou, Zhichao; Zhang, Haiqian; Xu, Bingqian
2016-03-21
The electrostatic surface potential (ESP) of prion oligomers has critical influences on the aggregating processes of the prion molecules. The atomic force microscopy (AFM) and structural simulation were combined to investigate the molecular basis of the full-length human recombinant prion oligomerization on mica surfaces. The high resolution non-intrusive AFM images showed that the prion oligomers formed different patterns on mica surfaces at different buffer pH values. The basic binding units for the large oligomers were determined to be prion momoners (Ms), dimers (Ds), and trimers (Ts). The forming of the D and T units happened through the binding of hydrophobic β-sheets of the M units. In contrast, the α-helices of these M, D, and T units were the binding areas for the formation of large oligomers. At pH 4.5, the binding units M, D, and T showed clear polarized ESP distributions on the surface domains, while at pH 7.0, they showed more evenly distributed ESPs. Based on the conformations of oligomers observed from AFM images, the D and T units were more abundantly on mica surface at pH 4.5 because the ESP re-distribution of M units helped to stabilize these larger oligomers. The amino acid side chains involved in the binding interfaces were stabilized by hydrogen bonds and electrostatic interactions. The detailed analysis of the charged side chains at pH 4.5 indicated that the polarized ESPs induced the aggregations among M, D, and T to form larger oligomers. Therefore, the hydrogen bonds and electrostatic interactions worked together to form the stabilized prion oligomers. PMID:27004887
NASA Astrophysics Data System (ADS)
Majumder, Moumita; Hegger, Samuel E.; Dawes, Richard; Manzhos, Sergei; Wang, Xiao-Gang; Tucker, Carrington, Jr.; Li, Jun; Guo, Hua
2015-07-01
A data-set of nearly 100,000 symmetry unique multi-configurational ab initio points for methane were generated at the (AE)-MRCI-F12(Q)/CVQZ-F12 level, including energies beyond 30,000 cm-1 above the minimum and fit into potential energy surfaces (PESs) by several permutation invariant schemes. A multi-expansion interpolative fit combining interpolating moving least squares (IMLS) fitting and permutation invariant polynomials (PIP) was able to fit the complete data-set to a root-mean-square deviation of 1.0 cm-1 and thus was used to benchmark the other fitting methods. The other fitting methods include a single PIP expansion and two neural network (NN) based approaches, one of which combines NN with PIP. Full-dimensional variational vibrational calculations using a contracted-iterative method (and a Lanczos eigensolver) were used to assess the spectroscopic accuracy of the electronic structure method. The results show that the NN-based fitting approaches are able to fit the data-set remarkably accurately with the PIP-NN method producing levels in remarkably close agreement with the PIP-IMLS benchmark. The (AE)-MRCI-F12(Q)/CVQZ-F12 electronic structure method produces vibrational levels of near spectroscopic accuracy and a superb equilibrium geometry. The levels are systematically slightly too high, beginning at ∼ 1-2 cm-1 above the fundamentals and becoming correspondingly higher for overtones. The PES is therefore suitable for small ab initio or empirical corrections and since it is based on a multi-reference method, can be extended to represent dynamically relevant dissociation channels.
NASA Astrophysics Data System (ADS)
Wang, Bin; Lou, Zhichao; Zhang, Haiqian; Xu, Bingqian
2016-03-01
The electrostatic surface potential (ESP) of prion oligomers has critical influences on the aggregating processes of the prion molecules. The atomic force microscopy (AFM) and structural simulation were combined to investigate the molecular basis of the full-length human recombinant prion oligomerization on mica surfaces. The high resolution non-intrusive AFM images showed that the prion oligomers formed different patterns on mica surfaces at different buffer pH values. The basic binding units for the large oligomers were determined to be prion momoners (Ms), dimers (Ds), and trimers (Ts). The forming of the D and T units happened through the binding of hydrophobic β-sheets of the M units. In contrast, the α-helices of these M, D, and T units were the binding areas for the formation of large oligomers. At pH 4.5, the binding units M, D, and T showed clear polarized ESP distributions on the surface domains, while at pH 7.0, they showed more evenly distributed ESPs. Based on the conformations of oligomers observed from AFM images, the D and T units were more abundantly on mica surface at pH 4.5 because the ESP re-distribution of M units helped to stabilize these larger oligomers. The amino acid side chains involved in the binding interfaces were stabilized by hydrogen bonds and electrostatic interactions. The detailed analysis of the charged side chains at pH 4.5 indicated that the polarized ESPs induced the aggregations among M, D, and T to form larger oligomers. Therefore, the hydrogen bonds and electrostatic interactions worked together to form the stabilized prion oligomers.
Evarestov, R A; Losev, M V
2009-12-01
For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in ab initio frozen phonon calculations on LiF crystal. Helmann-Feynman forces over atomic displacements are found in all-electron calculations with the localized atomic functions (LCAO) basis using CRYSTAL06 program. The Parlinski-Li-Kawazoe method and FROPHO program are used to calculate the dynamical matrix and phonon frequencies of the supercells. For fcc lattice, it is demonstrated that use of the full supercell space group (including the supercell inner translations) enables to reduce essentially the number of the displacements under consideration. For Hartree-Fock (HF), PBE and hybrid PBE0, B3LYP, and B3PW exchange-correlation functionals the atomic basis set optimization is performed. The supercells up to 216 atoms (3 x 3 x 3 conventional unit cells) are considered. The phonon frequencies using the supercells of different size and shape are compared. For the commensurate with supercell k-points the best agreement of the theoretical results with the experimental data is found for B3PW exchange-correlation functional calculations with the optimized basis set. The phonon frequencies at the most non-commensurate k-points converged for the supercell consisting of 4 x 4 x 4 primitive cells and ensures the accuracy 1-2% in the thermodynamic properties calculated (the Helmholtz free energy, entropy, and heat capacity at the room temperature). PMID:19382176
NASA Astrophysics Data System (ADS)
Gong, H. R.; Ray, A. K.
2006-06-01
Full-potential linearized-augmented-plane-wave calculations indicate that the antiferromagnetic state including spin-orbit coupling effect is the ground state of bulk δ-Pu with a lattice constant of 8.66 a.u. and a bulk modulus of 32.8 GPa. It is found that spin-polarization and spin-orbit coupling effects play competing roles in the localization to delocalization behavior of 5f electrons. The optimized lattice constants of δ-Pu bulk are used to calculate the electronic structure properties of δ-Pu(1 1 1) films up to seven layers at six theoretical levels, namely non-spin-polarized-no-spin-orbit-coupling (NSP-NSO), non-spin-polarized-spin-orbit-coupling (NSP-SO), spin-polarized-no-spin-orbit-coupling (SP-NSO), spin-polarized-spin-orbit-coupling (SP-SO), antiferromagnetic-no-spin-orbit-coupling (AFM-NSO), and antiferromagnetic-spin-orbit-coupling (AFM-SO). For the δ-Pu(1 1 1) films also, AFM-SO is found to be the ground state. For the films, surface energy rapidly converges and the semi-infinite surface energy is predicted to be 1.16 J/m 2. On the other hand, the magnetic moments show an oscillating behavior, gradually approaching the bulk value of zero with increase in the number of layers. It is also predicted that the work function of δ-Pu(1 1 1) films at the AFM-SO ground state is approximately 3.41 eV, and the work function shows some oscillations when the number of layers is less than five, while it becomes relatively stable when the number of layers is greater than five. This suggests that a 3-layer film might be sufficient for computations of, for example, adsorption energies while a 5-layer film may be necessary for precise computations of, for example, adsorbate-induced work function shifts. The calculated results are compared with other experimental and theoretical results in the literature and the agreements between them are excellent, given the complexity of the physical systems and different computational formalisms.
NASA Astrophysics Data System (ADS)
Witek, Henryk A.; Nakijima, Takahito; Hirao, Kimihiko
2000-11-01
We report relativistic all-electron multireference based perturbation calculations on the low-lying excited states of gold and silver hydrides. For AuH, we consider all molecular states dissociating to the Au(2S)+H(2S) and Au(2D)+H(2S) atomic limits, and for AgH, the states corresponding to the Ag(2S)+H(2S), Ag(2P)+H(2S), and Ag(2D)+H(2S) dissociation channels. Spin-free relativistic effects and the correlation effects are treated on the same footing through the relativistic scheme of eliminating small components (RESC). Spin-orbit effects are included perturbatively. The calculated potential energy curves for AgH are the first reported in the literature. The computed spectroscopic properties agree well with experimental findings; however, the assignment of states does not correspond to our calculations. Therefore, we give a reinterpretation of the experimentally observed C 1Π, a 3Π, B 1Σ+, b(3Δ1)1, D 1Π, c13Π1, and c0(3Π0) states. A labeling suggested by us is a1, C0+, b0-, c2, B3Π0+, d3Π1, e1, f1 and g1, respectively. The spin-orbit states corresponding to Ag(2D)+H(2S) have not well defined the Λ and S quantum numbers, and therefore, they probably correspond to Hund's coupling case c. For AuH, we present a comparison of the calculated potential energy curves and spectroscopic parameters with the previous configuration interaction study and the experiment.
NASA Technical Reports Server (NTRS)
Vanderwees, A. J.; Vanmuijden, J.
1992-01-01
The MATRICS flow solver calculates the inviscid transonic potential flow about a wing/body semi-configuration. At present, work is in progress to extend MATRICS to take viscous effects into account through coupling with a boundary layer solver. This solver, MATRICS-V, is based on robust calculation methods for the boundary layer, the outer wing flow and their interaction. MATRICS-V is intended for (inverse) design purposes. The boundary layer and wake are based on an integral formulation of the unsteady first order boundary layer equations, the inviscid method is the existing MATRICS potential flow solver, and the interaction algorithm is of the quasi-simultaneous type. The paper gives a progress report on the coupled potential-flow boundary-layer method for transonic wing/body configurations.
Technology Transfer Automated Retrieval System (TEKTRAN)
Mountain Gem Russet is a medium to late maturing variety with both high early and full season yields of oblong-long, medium-russeted tubers having higher protein content than those of standard potato varieties. Mountain Gem Russet has greater resistance to tuber late blight, tuber malformations and ...
Technology Transfer Automated Retrieval System (TEKTRAN)
Pre-ruminant Holstein bull calves were fed two diets of pasteurized whole milk (PWM) in amounts that either limited intake or that maximized intake according to common commercial practice. Diets then were either supplemented or not supplemented with a full complement of vitamins and trace minerals ...
Li, Jun E-mail: zhangdh@dicp.ac.cn; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H. E-mail: zhangdh@dicp.ac.cn; Xie, Daiqian; Guo, Hua
2015-05-28
We report a permutationally invariant global potential energy surface (PES) for the H + CH{sub 4} system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J{sub tot} = 0) including the abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].
Boateng, Joshua; Diunase, Keshu Nso
2015-01-01
The increased incidence of bacterial resistance to antibiotics has generated renewed interest in "traditional" antimicrobials, such as honey. This paper reports on a study comparing physico-chemical, antioxidant and antibacterial characteristics (that potentially contribute in part, to the functional wound healing activity) of Cameroonian honeys with those of Manuka honey. Agar well diffusion was used to generate zones of inhibition against Escherichia coli, Pseudomonas aeruginosa and Staphylococcus aureus while broth dilutions were used to study the minimum inhibitory concentrations (MICs). Non-peroxide activity was investigated by catalase for hydrogen peroxide reduction. The Cameroonian honeys demonstrated functional properties similar to Manuka honey, with strong correlations between the antioxidant activity and total phenol content of each honey. They were also as effective as Manuka honey in reducing bacteria load with an MIC of 10% w/v against all three bacteria and exhibited non-peroxide antimicrobial activity. These Cameroon honeys have potential therapeutic activity and may contain compounds with activity against Gram positive and Gram negative bacteria. Antibacterial agents from such natural sources present a potential affordable treatment of wound infections caused by antibiotic resistant bacteria, which are a leading cause of amputations and deaths in many African countries. PMID:26364634
NASA Astrophysics Data System (ADS)
Yoo, Ji Ho (Chris); Evans, Corey; Walker, Nick; Le Roy, Robert J.
2015-06-01
At last year's ISMS meeting, Zaleski et al. reported new broadband MW spectroscopy measurements of pure rotational transitions in the v=0-6 levels of the ^2Π1/2 ground electronic state of PbI. The analysis presented at that time was a conventional v-level by v-level `band-constant' analysis performed using the PGopher program. That level-by-level PGopher analysis yielded values of B_v, D_v and five spin-splitting parameters for each vibrational level of each isotopologue. Ignoring the spin-splitting information, the B_v and D_v values were used to generate a set of synthetic pure R(0) transitions for each level that were taken to represent the ``mechanical'' information about the molecule contained in these spectra. A standard direct-potential-fit (DPF) analysis was then used to fit these data to an ``Expanded Morse Oscillator'' (EMO) potential function form. The well-depth parameter D_e was fixed at the literature value, while values of the equilibrium distance r_e and three EMO exponent-coefficient expansion `potential shape' parameters are determined from the fits. The best fits to the data yield potentials whose fundamental vibrational spacings are in excellent agreement with experiment together with reliable predictions for the first five overtone energies. D.P. Zaleski, H. Köckert, S.L. Stephens, N. Walker, L.-M. Dickens, and C. Evans, paper RE08 at the 69th International Symposium on Molecular Spectroscopy, University of Illinois (2014). PGopher - a Program for Simulating Rotational Structure, C. M. Western, University of Bristol, http://pgopher.chm.bris.ac.uk DPotFit 2.0: A Computer Program for fitting Diatomic Molecule Spectra to Potential Energy Functions, R.J. Le Roy, J. Seto and Y. Huang, University of Waterloo Chemical Physics Research Report CP-667 (2013); see http://leroy.uwaterloo.ca/programs/. K. Ziebarth, R. Breidohr, O. Shestakov and E.H. Fink, Chem. Phys. Lett. 190, 271 (1992).
Hua -Gen Yu; Han, Huixian; Guo, Hua
2016-03-29
Vibrational energy levels of the ammonium cation (NH4+) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4+ and ND4+ exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm–1.
Ferriday, Danielle; Bosworth, Matthew L.; Godinot, Nicolas; Martin, Nathalie; Forde, Ciarán G.; Van Den Heuvel, Emmy; Appleton, Sarah L.; Mercer Moss, Felix J.; Rogers, Peter J.; Brunstrom, Jeffrey M.
2016-01-01
Laboratory studies have demonstrated that experimental manipulations of oral processing can have a marked effect on energy intake. Here, we explored whether variations in oral processing across a range of unmodified everyday meals could affect post-meal fullness and meal size. In Study 1, female participants (N = 12) attended the laboratory over 20 lunchtime sessions to consume a 400-kcal portion of a different commercially available pre-packaged meal. Prior to consumption, expected satiation was assessed. During each meal, oral processing was characterised using: (i) video-recordings of the mouth and (ii) real-time measures of plate weight. Hunger and fullness ratings were elicited pre- and post-consumption, and for a further three hours. Foods that were eaten slowly had higher expected satiation and delivered more satiation and satiety. Building on these findings, in Study 2 we selected two meals (identical energy density) from Study 1 that were equally liked but maximised differences in oral processing. On separate days, male and female participants (N = 24) consumed a 400-kcal portion of either the “fast” or “slow” meal followed by an ad libitum meal (either the same food or a dessert). When continuing with the same food, participants consumed less of the slow meal. Further, differences in food intake during the ad libitum meal were not compensated at a subsequent snacking opportunity an hour later. Together, these findings suggest that variations in oral processing across a range of unmodified everyday meals can affect fullness after consuming a fixed portion and can also impact meal size. Modifying food form to encourage increased oral processing (albeit to a lesser extent than in experimental manipulations) might represent a viable target for food manufacturers to help to nudge consumers to manage their weight. PMID:27213451
Ferriday, Danielle; Bosworth, Matthew L; Godinot, Nicolas; Martin, Nathalie; Forde, Ciarán G; Van Den Heuvel, Emmy; Appleton, Sarah L; Mercer Moss, Felix J; Rogers, Peter J; Brunstrom, Jeffrey M
2016-01-01
Laboratory studies have demonstrated that experimental manipulations of oral processing can have a marked effect on energy intake. Here, we explored whether variations in oral processing across a range of unmodified everyday meals could affect post-meal fullness and meal size. In Study 1, female participants (N = 12) attended the laboratory over 20 lunchtime sessions to consume a 400-kcal portion of a different commercially available pre-packaged meal. Prior to consumption, expected satiation was assessed. During each meal, oral processing was characterised using: (i) video-recordings of the mouth and (ii) real-time measures of plate weight. Hunger and fullness ratings were elicited pre- and post-consumption, and for a further three hours. Foods that were eaten slowly had higher expected satiation and delivered more satiation and satiety. Building on these findings, in Study 2 we selected two meals (identical energy density) from Study 1 that were equally liked but maximised differences in oral processing. On separate days, male and female participants (N = 24) consumed a 400-kcal portion of either the "fast" or "slow" meal followed by an ad libitum meal (either the same food or a dessert). When continuing with the same food, participants consumed less of the slow meal. Further, differences in food intake during the ad libitum meal were not compensated at a subsequent snacking opportunity an hour later. Together, these findings suggest that variations in oral processing across a range of unmodified everyday meals can affect fullness after consuming a fixed portion and can also impact meal size. Modifying food form to encourage increased oral processing (albeit to a lesser extent than in experimental manipulations) might represent a viable target for food manufacturers to help to nudge consumers to manage their weight. PMID:27213451
NASA Astrophysics Data System (ADS)
Stevens-Rayburn, Sarah; Bouton, Ellen N.
In this paper, we review the current status of astronomical research via electronic means, with an eye towards separating the hype from the hypothetical in hopes of revealing the actual state of affairs. We will review both anecdotal and scholarly work aimed at documenting the state of research using the World Wide Web and demonstrate that although there is enormous potential in electronic research, much of that potential is as yet unrealized. In addition, especially in astronomy, a significant amount of material is not (yet) available electronically and likely will never be. Finally, we will point out the potential danger of a looming paradigm shift in the way astronomers conduct research and the possible consequences thereof. \\end{abstract}
Zhu, Xiaolei; Malbon, Christopher L; Yarkony, David R
2016-03-28
In a recent work we constructed a quasi-diabatic representation, H(d), of the 1, 2, 3(1)A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That H(d) accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of H(d) for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accurate H(d) compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data suggest an alternative interpretation of kinetic energy release measurements near λphot ∼ 248 nm. PMID:27036453
NASA Astrophysics Data System (ADS)
Zhu, Xiaolei; Malbon, Christopher L.; Yarkony, David R.
2016-03-01
In a recent work we constructed a quasi-diabatic representation, Hd, of the 1, 2, 31A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That Hd accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of Hd for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accurate Hd compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data suggest an alternative interpretation of kinetic energy release measurements near λphot ˜ 248 nm.
Colin, Pierre; Micallef, Sandrine; Delattre, Maud; Mancini, Pierre; Parent, Eric
2015-09-30
Following the pattern of phase I clinical trials for cytotoxic drugs, dose-finding clinical trials in oncology of molecularly targeted agents (MTA) aim at determining the maximum tolerated dose (MTD). In classical phase I clinical trials, MTD is generally defined by the number of patients with short-term major treatment toxicities (usually called dose-limiting toxicities, DLT), occurring during the first cycle of study treatment (e.g. within the first 3weeks of treatment). However, S. Postel-Vinay (2011) highlighted that half of grade 3 to 4 toxicities, usually considered as DLT, occur after the first cycle of MTA treatment. In addition, MTAs could induce other moderate (e.g. grade 2) toxicities which could be taken into account depending on their clinical importance, chronic nature and duration. Ignoring these late toxicities may lead to an underestimation of the drug toxicity and to wrong dose recommendations for phase II and III clinical trials. Some methods have been proposed, such as the time-to-event continuous reassessment method (Cheung 2000 and Mauguen 2011), to take into account the late toxicities. We suggest approaches based on longitudinal models (Doussau 2013). We compare several models for longitudinal data, such as transitional or marginal models, to take into account all relevant toxicities occurring during the entire length of the patient treatment (and not just the events within a predefined short-term time-window). These models allow the statistician to benefit from a larger amount of safety data which could potentially improve that accuracy in MTD assessment. PMID:26059319
NASA Astrophysics Data System (ADS)
Levchenko, Sergey V.; Ren, Xinguo; Wieferink, Jürgen; Johanni, Rainer; Rinke, Patrick; Blum, Volker; Scheffler, Matthias
2015-07-01
We describe a framework to evaluate the Hartree-Fock exchange operator for periodic electronic-structure calculations based on general, localized atom-centered basis functions. The functionality is demonstrated by hybrid-functional calculations of properties for several semiconductors. In our implementation of the Fock operator, the Coulomb potential is treated either in reciprocal space or in real space, where the sparsity of the density matrix can be exploited for computational efficiency. Computational aspects, such as the rigorous avoidance of on-the-fly disk storage, and a load-balanced parallel implementation, are also discussed. We demonstrate linear scaling of our implementation with system size by calculating the electronic structure of a bulk semiconductor (GaAs) with up to 1,024 atoms per unit cell without compromising the accuracy.
All-electron first principles calculations of the ground and some low-lying excited states of BaI.
Miliordos, Evangelos; Papakondylis, Aristotle; Tsekouras, Athanasios A; Mavridis, Aristides
2007-10-01
The electronic structure of the heavy diatomic molecule BaI has been examined for the first time by ab initio multiconfigurational configuration interaction (MRCI) and coupled cluster (RCCSD(T)) methods. The effects of special relativity have been taken into account through the second-order Douglas-Kroll-Hess approximation. The construction of Omega(omega,omega) potential energy curves allows for the estimation of "experimental" dissociation energies (De) of the first few excited states by exploiting the accurately known De experimental value of the X2Sigma+ ground state. All states examined are of ionic character with a Mulliken charge transfer of 0.5 e- from Ba to I, and this is reflected to large dipole moments ranging from 6 to 11 D. Despite the inherent difficulties of a heavy system like BaI, our results are encouraging. With the exception of bond distances that on the average are calculated 0.05 A longer than the experimental ones, common spectroscopic parameters are in fair agreement with experiment, whereas De values are on the average 10 kcal/mol smaller. PMID:17850123
Realising the Full Potential of the Web.
ERIC Educational Resources Information Center
Berners-Lee, Tim
1999-01-01
Argues that the first phase of the Web is communication through shared knowledge. Predicts that the second side to the Web, yet to emerge, is that of machine-understandable information, with humans providing the inspiration and the intuition. (CR)
Sharkey, Keeper L.; Pavanello, Michele; Bubin, Sergiy; Adamowicz, Ludwik
2009-12-15
A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron have been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states and to determine the finite-nuclear-mass corrections for these states.
Homayoon, Zahra; Conte, Riccardo; Qu, Chen; Bowman, Joel M
2015-08-28
New, full-dimensional potential energy surfaces (PESs), obtained using precise least-squares fitting of high-level electronic energy databases, are reported for intrinsic H2(H2O) two-body and H2(H2O)2 three-body potentials. The database for H2(H2O) consists of approximately 44 000 energies at the coupled cluster singles and doubles plus perturbative triples (CCSD(T))-F12a/haQZ (aug-cc-pVQZ for O and cc-pVQZ for H) level of theory, while the database for the three-body interaction consists of more than 36 000 energies at the CCSD(T)-F12a/haTZ (aug-cc-pVTZ for O, cc-pVTZ for H) level of theory. Two precise potentials are based on the invariant-polynomial technique and are compared to computationally faster ones obtained via "purified" symmetrization. All fits use reduced permutational symmetry appropriate for these non-covalent interactions. These intrinsic potentials are employed together with existing ones for H2, H2O, and (H2O)2, to obtain full PESs for H2(H2O) and H2(H2O)2. Properties of these full PESs are presented, including a diffusion Monte Carlo calculation of the zero-point energy and wavefunction, and dissociation energy of the H2(H2O) dimer. These PESs together with an existing one for water clusters are used in a many-body representation of the PES of hydrogen clathrate hydrates, illustrated for H2@(H2O)20. An analysis of this hydrate is presented, including the electronic dissociation energy to remove H2 from the calculated equilibrium structure. PMID:26328838
NASA Astrophysics Data System (ADS)
Homayoon, Zahra; Conte, Riccardo; Qu, Chen; Bowman, Joel M.
2015-08-01
New, full-dimensional potential energy surfaces (PESs), obtained using precise least-squares fitting of high-level electronic energy databases, are reported for intrinsic H2(H2O) two-body and H2(H2O)2 three-body potentials. The database for H2(H2O) consists of approximately 44 000 energies at the coupled cluster singles and doubles plus perturbative triples (CCSD(T))-F12a/haQZ (aug-cc-pVQZ for O and cc-pVQZ for H) level of theory, while the database for the three-body interaction consists of more than 36 000 energies at the CCSD(T)-F12a/haTZ (aug-cc-pVTZ for O, cc-pVTZ for H) level of theory. Two precise potentials are based on the invariant-polynomial technique and are compared to computationally faster ones obtained via "purified" symmetrization. All fits use reduced permutational symmetry appropriate for these non-covalent interactions. These intrinsic potentials are employed together with existing ones for H2, H2O, and (H2O)2, to obtain full PESs for H2(H2O) and H2(H2O)2. Properties of these full PESs are presented, including a diffusion Monte Carlo calculation of the zero-point energy and wavefunction, and dissociation energy of the H2(H2O) dimer. These PESs together with an existing one for water clusters are used in a many-body representation of the PES of hydrogen clathrate hydrates, illustrated for H2@(H2O)20. An analysis of this hydrate is presented, including the electronic dissociation energy to remove H2 from the calculated equilibrium structure.
NASA Astrophysics Data System (ADS)
Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng; Eguiluz, Adolfo G.; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping
2016-03-01
The G W approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient G W approach that calculates central properties within the Matsubara-time domain using the modified version of elk, the full-potential linearized augmented plane wave (FP-LAPW) package. Continuous-pole expansion (CPE), a recently proposed analytic continuation method, has been incorporated and compared to the widely used Padé approximation. Full crystal symmetry has been employed for computational speedup. We have applied our approach to 18 well-studied semiconductors/insulators that cover a wide range of band gaps computed at the levels of single-shot G0W0 , partially self-consistent G W0 , and fully self-consistent G W (full-G W ), in conjunction with the diagonal approximation. Our calculations show that G0W0 leads to band gaps that agree well with experiment for the case of simple s -p electron systems, whereas full-G W is required for improving the band gaps in 3 d electron systems. In addition, G W0 almost always predicts larger band gap values compared to full-G W , likely due to the substantial underestimation of screening effects as well as the diagonal approximation. Both the CPE method and Padé approximation lead to similar band gaps for most systems except strontium titantate, suggesting that further investigation into the latter approximation is necessary for strongly correlated systems. Moreover, the calculated cation d band energies suggest that both full-G W and G W0 lead to results in good agreement with experiment. Our computed band gaps serve as important benchmarks for the accuracy of the Matsubara-time G W approach.
Semari, F.; Khenata, R.; Rabah, M.; Bouhemadou, A.; Bin Omran, S.; Reshak, Ali H.; Rached, D.
2010-12-15
The structural, elastic, electronic, and optical properties of cubic spinel MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds have been calculated using a full relativistic version of the full-potential linearized-augmented plane wave with the mixed basis FP/APW+lo method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism is also applied to optimize the corresponding potential for band structure calculations. The ground state properties, including the lattice constants, the internal parameter, the bulk modulus, and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. Using the total energy-strain technique, we have determined the full set of first-order elastic constants C{sub ij} and their pressure dependence, which have not been calculated or measured yet. The shear modulus, Young's modulus, and Poisson's ratio are calculated for polycrystalline XIn{sub 2}S{sub 4} aggregates. The Debye temperature is estimated from the average sound velocity. Electronic band structures show a direct band gap ({Gamma}-{Gamma}) for MgIn{sub 2}S{sub 4} and an indirect band gap (K-{Gamma}) for CdIn{sub 2}S{sub 4}. The calculated band gaps with EVGGA show a significant improvement over the GGA. The optical constants, including the dielectric function {epsilon}({omega}), the refractive index n({omega}), the reflectivity R({omega}), and the energy loss function L({omega}) were calculated for radiation up to 30 eV. -- Graphical abstract: Calculated total and partial densities of states for MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}
Sharkey, Keeper L; Kirnosov, Nikita; Adamowicz, Ludwik
2013-03-14
A new algorithm for quantum-mechanical nonrelativistic calculation of the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for atoms with an arbitrary number of s electrons and with three p electrons, or one p electron and one d electron, or one f electron is developed and implemented. In particular the implementation concerns atomic states with L = 3 and M = 0. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. The approach is employed to perform test calculations on the lowest (2)F state of the two main isotopes of the lithium atom, (7)Li and (6)Li. PMID:23514465
Homayoon, Zahra; Conte, Riccardo; Qu, Chen; Bowman, Joel M.
2015-08-28
New, full-dimensional potential energy surfaces (PESs), obtained using precise least-squares fitting of high-level electronic energy databases, are reported for intrinsic H{sub 2}(H{sub 2}O) two-body and H{sub 2}(H{sub 2}O){sub 2} three-body potentials. The database for H{sub 2}(H{sub 2}O) consists of approximately 44 000 energies at the coupled cluster singles and doubles plus perturbative triples (CCSD(T))-F12a/haQZ (aug-cc-pVQZ for O and cc-pVQZ for H) level of theory, while the database for the three-body interaction consists of more than 36 000 energies at the CCSD(T)-F12a/haTZ (aug-cc-pVTZ for O, cc-pVTZ for H) level of theory. Two precise potentials are based on the invariant-polynomial technique and are compared to computationally faster ones obtained via “purified” symmetrization. All fits use reduced permutational symmetry appropriate for these non-covalent interactions. These intrinsic potentials are employed together with existing ones for H{sub 2}, H{sub 2}O, and (H{sub 2}O){sub 2}, to obtain full PESs for H{sub 2}(H{sub 2}O) and H{sub 2}(H{sub 2}O){sub 2}. Properties of these full PESs are presented, including a diffusion Monte Carlo calculation of the zero-point energy and wavefunction, and dissociation energy of the H{sub 2}(H{sub 2}O) dimer. These PESs together with an existing one for water clusters are used in a many-body representation of the PES of hydrogen clathrate hydrates, illustrated for H{sub 2}@(H{sub 2}O){sub 20}. An analysis of this hydrate is presented, including the electronic dissociation energy to remove H{sub 2} from the calculated equilibrium structure.
Full Color Holographic Endoscopy
NASA Astrophysics Data System (ADS)
Osanlou, A.; Bjelkhagen, H.; Mirlis, E.; Crosby, P.; Shore, A.; Henderson, P.; Napier, P.
2013-02-01
The ability to produce color holograms from the human tissue represents a major medical advance, specifically in the areas of diagnosis and teaching. This has been achieved at Glyndwr University. In corporation with partners at Gooch & Housego, Moor Instruments, Vivid Components and peninsula medical school, Exeter, UK, for the first time, we have produced full color holograms of human cell samples in which the cell boundary and the nuclei inside the cells could be clearly focused at different depths - something impossible with a two-dimensional photographic image. This was the main objective set by the peninsula medical school at Exeter, UK. Achieving this objective means that clinically useful images essentially indistinguishable from the object human cells could be routinely recorded. This could potentially be done at the tip of a holo-endoscopic probe inside the body. Optimised recording exposure and development processes for the holograms were defined for bulk exposures. This included the optimisation of in-house recording emulsions for coating evaluation onto polymer substrates (rather than glass plates), a key step for large volume commercial exploitation. At Glyndwr University, we also developed a new version of our in-house holographic (world-leading resolution) emulsion.
Espinosa-Garcia, J; Rangel, C; Corchado, J C
2016-06-22
We report an analytical full-dimensional potential energy surface for the GeH4 + OH → GeH3 + H2O reaction based on ab initio calculations. It is a practically barrierless reaction with very high exothermicity and the presence of intermediate complexes in the entrance and exit channels, reproducing the experimental evidence. Using this surface, thermal rate constants for the GeH4 + OH/OD isotopic reactions were calculated using two approaches: variational transition state theory (VTST) and quasi-classical trajectory (QCT) calculations, in the temperature range 200-1000 K, and results were compared with the only experimental data at 298 K. Both methods showed similar values over the whole temperature range, with differences less than 30%; and the experimental data was reproduced at 298 K, with negative temperature dependence below 300 K, which is associated with the presence of an intermediate complex in the entrance channel. However, while the QCT approach reproduced the experimental kinetic isotope effect, the VTST approach underestimated it. We suggest that this difference is associated with the harmonic approximation used in the treatment of vibrational frequencies. PMID:27292879
Jiang, Long; Li, Yu
2016-04-15
In this study, the properties of AhR binding affinity, bio-concentration factor, half-life and vapor pressure were selected as the typical indicators of biological toxicity, bio-concentration, persistence and atmospheric long-range transport potential for polybrominated diphenyl ethers (PBDEs), respectively. A three-dimensional pharmacophore modeling assistant with a full factor experimental design for each property was used to reveal the significant pharmacophore features and the substituent effects to obtain reasonable modified schemes for the selected target PBDEs. Finally, the performances of the persistent organic pollutant (POP) properties, the synthesis feasibility and the fire resistance of the modified compounds were evaluated. The most influential pharmacophore feature for all POP properties was the hydrophobic group, especially the vinyl and propyl groups. Modified compounds with two additional hydrophobic groups exhibited a better regulatory performance. The average reduction in the proportions of the four POP properties for the modified compounds (except for 3-phenyl-BDE-15) was 70.60%, 52.44%, 47.04% and 70.88%. In addition, the energy and the C-Br bond dissociation enthalpy of the four typical PBDEs were higher than those of the modified compounds (except for 3-phenyl-BDE-15), indicating the synthesis feasibility and the lower energy barrier of the modified compounds to release Br free radicals to provide fire resistance. PMID:26785211
ERIC Educational Resources Information Center
McChesney, Jim
1996-01-01
This research summary reviews six publications that explore the need for integrated school-based community services and describe ways in which challenges can be overcome to create effective full-time schools. The publications include the following: (1) "Full-Service Schools: A Revolution in Health and Social Services for Children, Youth, and…
NASA Astrophysics Data System (ADS)
Valero, Rosendo; McCormack, Drew A.; Kroes, Geert-Jan
2004-03-01
Full- [six-dimensional (6-D)] and reduced-dimensional [five-dimensional (5-D)] quantum wave packet calculations have been performed for the title reaction to obtain reaction probabilities deriving from the ground rovibrational states of OH and CO with total angular momentum J=0. Three potential energy surfaces (PES) are studied, namely, those of Bradley and Schatz (BS), Yu, Muckerman, and Sears (YMS), and Lakin, Troya, Schatz, and Harding (LTSH). 6-D calculations are performed only for the BS PES, while 5-D results are reported for all three PES'. The 6-D results obtained in the present work improve on those previously reported, since a larger vibrational basis and a better representation of the OH and CO bonds has been introduced. In particular, we now employ a generalized Lanczos-Morse discrete variable representation for both the OH and CO vibrations. In a further improvement, the generalized discrete variable representation of the CO vibration is based on different CO intramolecular potentials for the asymptotic and product grids employed in our projection formalism. This new treatment of the vibrational bases allows for a large reduction in computation time with respect to our previous implementation of the wave packet method, for a given level of accuracy. As a result, we have been able to extend the range of collision energies for which we can obtain converged 6-D results to a higher energy (0.8 eV) than was possible before (0.5 eV). The comparison of the new 6-D and previous 5-D results for the BS PES shows good agreement of the general trend in the reaction probabilities over all collision energies considered (0.1-0.8 eV), while our previous 6-D calculation showed reaction probabilities that differed from the 5-D results by up to 10% between 0.5 and 0.8 eV. The 5-D reaction probabilities reveal interesting trends for the different PES'. In particular, at low energies (<0.2 eV) the LTSH PES gives rise to much larger reactivity than the other PES', while at
NASA Technical Reports Server (NTRS)
Mineck, Raymond E.; Thomas, James L.; Biedron, Robert T.; Diskin, Boris
2005-01-01
FMG3D (full multigrid 3 dimensions) is a pilot computer program that solves equations of fluid flow using a finite difference representation on a structured grid. Infrastructure exists for three dimensions but the current implementation treats only two dimensions. Written in Fortran 90, FMG3D takes advantage of the recursive subroutine feature, dynamic memory allocation, and structured-programming constructs of that language. FMG3D supports multi-block grids with three types of block-to-block interfaces: periodic, C-zero, and C-infinity. For all three types, grid points must match at interfaces. For periodic and C-infinity types, derivatives of grid metrics must be continuous at interfaces. The available equation sets are as follows: scalar elliptic equations, scalar convection equations, and the pressure-Poisson formulation of the Navier-Stokes equations for an incompressible fluid. All the equation sets are implemented with nonzero forcing functions to enable the use of user-specified solutions to assist in verification and validation. The equations are solved with a full multigrid scheme using a full approximation scheme to converge the solution on each succeeding grid level. Restriction to the next coarser mesh uses direct injection for variables and full weighting for residual quantities; prolongation of the coarse grid correction from the coarse mesh to the fine mesh uses bilinear interpolation; and prolongation of the coarse grid solution uses bicubic interpolation.
Full range resistive thermometers
NASA Astrophysics Data System (ADS)
Olivieri, E.; Rotter, M.; De Combarieu, M.; Forget, P.; Marrache-Kikuchi, C.; Pari, P.
2015-12-01
Resistive thermometers are widely used in low temperature physics, thanks to portability, simplicity of operation and reduced size. The possibility to precisely follow the temperature from room temperature down to the mK region is of major interest for numerous applications, although no single thermometer can nowadays cover this entire temperature range. In this article we report on a method to realize a full range thermometer, capable to measure, by itself, temperatures in the whole above-cited temperature range, with constant sensitivity and sufficient precision for the typical cryogenic applications. We present here the first results for three different full range thermometer prototypes. A detailed description of the set-up used for measurements and characterization is also reported.
NASA Technical Reports Server (NTRS)
1989-01-01
This pair of Voyager 2 images (FDS 11446.21 and 11448.10), two 591-s exposures obtained through the clear filter of the wide angle camera, show the full ring system with the highest sensitivity. Visible in this figure are the bright, narrow N53 and N63 rings, the diffuse N42 ring, and (faintly) the plateau outside of the N53 ring (with its slight brightening near 57,500 km).
NASA Technical Reports Server (NTRS)
1929-01-01
Interior view of Full-Scale Tunnel (FST) model. (Small human figures have been added for scale.) On June 26, 1929, Elton W. Miller wrote to George W. Lewis proposing the construction of a model of the full-scale tunnel . 'The excellent energy ratio obtained in the new wind tunnel of the California Institute of Technology suggests that before proceeding with our full scale tunnel design, we ought to investigate the effect on energy ratio of such factors as: 1. small included angle for the exit cone; 2. carefully designed return passages of circular section as far as possible, without sudden changes in cross sections; 3. tightness of walls. It is believed that much useful information can be obtained by building a model of about 1/16 scale, that is, having a closed throat of 2 ft. by 4 ft. The outside dimensions would be about 12 ft. by 25 ft. in plan and the height 4 ft. Two propellers will be required about 28 in. in diameter, each to be driven by direct current motor at a maximum speed of 4500 R.P.M. Provision can be made for altering the length of certain portions, particularly the exit cone, and possibly for the application of boundary layer control in order to effect satisfactory air flow.
Multiscale full waveform inversion
NASA Astrophysics Data System (ADS)
Fichtner, Andreas; Trampert, Jeannot; Cupillard, Paul; Saygin, Erdinc; Taymaz, Tuncay; Capdeville, Yann; Villaseñor, Antonio
2013-07-01
We develop and apply a full waveform inversion method that incorporates seismic data on a wide range of spatio-temporal scales, thereby constraining the details of both crustal and upper-mantle structure. This is intended to further our understanding of crust-mantle interactions that shape the nature of plate tectonics, and to be a step towards improved tomographic models of strongly scale-dependent earth properties, such as attenuation and anisotropy. The inversion for detailed regional earth structure consistently embedded within a large-scale model requires locally refined numerical meshes that allow us to (1) model regional wave propagation at high frequencies, and (2) capture the inferred fine-scale heterogeneities. The smallest local grid spacing sets the upper bound of the largest possible time step used to iteratively advance the seismic wave field. This limitation leads to extreme computational costs in the presence of fine-scale structure, and it inhibits the construction of full waveform tomographic models that describe earth structure on multiple scales. To reduce computational requirements to a feasible level, we design a multigrid approach based on the decomposition of a multiscale earth model with widely varying grid spacings into a family of single-scale models where the grid spacing is approximately uniform. Each of the single-scale models contains a tractable number of grid points, which ensures computational efficiency. The multi-to-single-scale decomposition is the foundation of iterative, gradient-based optimization schemes that simultaneously and consistently invert data on all scales for one multi-scale model. We demonstrate the applicability of our method in a full waveform inversion for Eurasia, with a special focus on Anatolia where coverage is particularly dense. Continental-scale structure is constrained by complete seismic waveforms in the 30-200 s period range. In addition to the well-known structural elements of the Eurasian mantle
NASA Technical Reports Server (NTRS)
1930-01-01
Construction of Full Scale Tunnel (FST). In November 1929, Smith DeFrance submitted his recommendations for the general design of the Full Scale Wind Tunnel. The last on his list concerned the division of labor required to build this unusual facility. He believed the job had five parts and described them as follows: 'It is proposed that invitations be sent out for bids on five groups of items. The first would be for one contract on the complete structure; second the same as first, including the erection of the cones but not the fabrication, since this would be more of a shipyard job; third would cover structural steel, cover, sash and doors, but not cones or foundation; fourth, foundations; an fifth, fabrication of cones.' DeFrance's memorandum prompted the NACA to solicit estimates from a large number of companies. Preliminary designs and estimates were prepared and submitted to the Bureau of the Budget and Congress appropriated funds on February 20, 1929. The main construction contract with the J.A. Jones Company of Charlotte, North Carolina was signed one year later on February 12, 1930. It was a peculiar structure as the building's steel framework is visible on the outside of the building. DeFrance described this in NACA TR No. 459: 'The entire equipment is housed in a structure, the outside walls of which serve as the outer walls of the return passages. The over-all length of the tunnel is 434 feet 6 inches, the width 222 feet, and the maximum height 97 feet. The framework is of structural steel....' (pp. 292-293)
NASA Technical Reports Server (NTRS)
1930-01-01
Construction of Full-Scale Tunnel (FST). In November 1929, Smith DeFrance submitted his recommendations for the general design of the Full Scale Wind Tunnel. The last on his list concerned the division of labor required to build this unusual facility. He believed the job had five parts and described them as follows: 'It is proposed that invitations be sent out for bids on five groups of items. The first would be for one contract on the complete structure; second the same as first, including the erection of the cones but not the fabrication, since this would be more of a shipyard job; third would cover structural steel, cover, sash and doors, but not cones or foundation; fourth, foundations; and fifth, fabrication of cones.' DeFrance's memorandum prompted the NACA to solicit estimates from a large number of companies. Preliminary designs and estimates were prepared and submitted to the Bureau of the Budget and Congress appropriated funds on February 20, 1929. The main construction contract with the J.A. Jones Company of Charlotte, North Carolina was signed one year later on February 12, 1930. It was a peculiar structure as the building's steel framework is visible on the outside of the building. DeFrance described this in NACA TR No. 459: 'The entire equipment is housed in a structure, the outside walls of which serve as the outer walls of the return passages. The over-all length of the tunnel is 434 feet 6 inches, the width 222 feet, and the maximum height 97 feet. The framework is of structural steel....' (pp. 292-293).
The paper reports controlled full-scale laboratory studies designed to determine if clay addition holds promise as a technique to control emissions from higher grade coals. NOTE: bnormally high rates of lung cancer are observed among persons in Xuan Wei County, China, who burn bi...
NASA Technical Reports Server (NTRS)
2007-01-01
This image of Jupiter is produced from a 2x2 mosaic of photos taken by the New Horizons Long Range Reconnaissance Imager (LORRI), and assembled by the LORRI team at the Johns Hopkins University Applied Physics Laboratory. The telescopic camera snapped the images during a 3-minute, 35-second span on February 10, when the spacecraft was 29 million kilometers (18 million miles) from Jupiter. At this distance, Jupiter's diameter was 1,015 LORRI pixels -- nearly filling the imager's entire (1,024-by-1,024 pixel) field of view. Features as small as 290 kilometers (180 miles) are visible.
Both the Great Red Spot and Little Red Spot are visible in the image, on the left and lower right, respectively. The apparent 'storm' on the planet's right limb is a section of the south tropical zone that has been detached from the region to its west (or left) by a 'disturbance' that scientists and amateur astronomers are watching closely.
At the time LORRI took these images, New Horizons was 820 million kilometers (510 million miles) from home -- nearly 51/2 times the distance between the Sun and Earth. This is the last full-disk image of Jupiter LORRI will produce, since Jupiter is appearing larger as New Horizons draws closer, and the imager will start to focus on specific areas of the planet for higher-resolution studies.
NASA Technical Reports Server (NTRS)
1930-01-01
Installation of Full Scale Tunnel (FST) power plant. Virginia Public Service Company could not supply adequate electricity to run the wind tunnels being built at Langley. (The Propeller Research Tunnel was powered by two submarine diesel engines.) This led to the consideration of a number of different ideas for generating electric power to drive the fan motors in the FST. The main proposition involved two 3000 hp and two 1000 hp diesel engines with directly connected generators. Another, proposition suggested 30 Liberty motors driving 600 hp DC generators in pairs. For a month, engineers at Langley were hopeful they could secure additional diesel engines from decommissioned Navy T-boats but the Navy could not offer a firm commitment regarding the future status of the submarines. By mid-December 1929, Virginia Public Service Company had agreed to supply service to the field at the north end of the King Street Bridge connecting Hampton and Langley Field. Thus, new plans for FST powerplant and motors were made. Smith DeFrance described the motors in NACA TR No. 459: 'The most commonly used power plant for operating a wind tunnel is a direct-current motor and motor-generator set with Ward Leonard control system. For the FST it was found that alternating current slip-ring induction motors, together with satisfactory control equipment, could be purchased for approximately 30 percent less than the direct-current equipment. Two 4000-horsepower slip-ring induction motors with 24 steps of speed between 75 and 300 r.p.m. were therefore installed.'
NASA Astrophysics Data System (ADS)
2003-07-01
SOHO orbit hi-res Size hi-res: 324 kb Credits: SOHO (ESA & NASA) SOHO orbit Because of its static position, every three months the high-gain antenna loses sight of Earth. During this time, engineers will rotate the spacecraft by 180 degrees to regain full contact a few days later. Since 19 June 2003, SOHO's high-gain antenna (HGA), which transmits high-speed data to Earth, has been fixed in position following the discovery of a malfunction in its pointing mechanism. This resulted in a loss of signal through SOHO's usual 26-metre ground stations on 27 June 2003. However, 34-metre radio dishes continued to receive high-speed transmissions from the HGA until 1 July 2003. Since then, astronomers have been relying primarily on a slower transmission rate signal, sent through SOHO's backup antenna. It can be picked up whenever a 34-metre dish is available. However, this signal could not transmit all of SOHO's data. Some data was recorded on board, however, and downloaded using high-speed transmissions through the backup antenna when time on the largest, 70-metre dishes could be spared. SOHO itself orbits a point in space, 1.5 million kilometres closer to the Sun than the Earth, once every 6 months. To reorient the HGA for the next half of this orbit, engineers rolled the spacecraft through a half-circle on 8 July 2003. On 10 July, the 34-metre radio dish in Madrid re-established contact with SOHO's HGA. Then on the morning of 14 July 2003, normal operations with the spacecraft resumed through its usual 26-metre ground stations, as predicted. With the HGA now static, the blackouts, lasting between 9 and 16 days, will continue to occur every 3 months. Engineers will rotate SOHO by 180 degrees every time this occurs. This manoeuvre will minimise data losses. Stein Haugan, acting SOHO project scientist, says "It is good to welcome SOHO back to normal operations, as it proves that we have a good understanding of the situation and can confidently work around it."
NASA Astrophysics Data System (ADS)
Auer, L.; Greenhalgh, S. A.; Maurer, H. R.; Marelli, S.; Nuber, A.
2012-04-01
Seismic full waveform inversion is often based on forward modeling in the computationally attractive 2-D domain. Any solution of the 2-D cartesian wave equation inherently carries the implicit assumption of a line source extended in the out-of-plane medium invariant direction. This implies that the source energy in homogeneous media spreads over the surface of an approximately expanding cylinder, such that the wavefield amplitudes (at least in the far field) scale inversely with the square-root of distance. However, realistic point sources like explosives or airguns, fired in a 3-D medium, generate amplitudes that decay inversely with the first power of distance, since the wavefield expands quasi-spherically in all three dimensions. Usually, practitioners correct for this amplitude difference and the associated phase shift of π/4 by transforming the recorded 3-D field data to the approximate 2-D situation by using simplistic, asymptotic filter algorithms. Such filters operate on a square root of time-sample convolutional basis and implicitly assume straight ray paths and a constant velocity medium. The unsubstantiated usage of these asymptotic filters is in contradiction to their well known limitations. In this study, we present an extensive quantitative appraisal of 3D-to-2D data transformation procedures. Our analysis relies on a simple numerical modeling study, based on propagating 3-D and 2-D wavefields through 2-D media and comparing the true 2-D and the filtered 3-D synthetic data. It is shown that the filtering errors are moderate in purely acoustic situations but become substantial in complex media when arrivals overlap each other or ray paths deviate strongly from straight lines. Normalized root-mean-square deviations up to 5% and maximum relative time domain errors of up to 40% were found in high contrast media, when full elastic treatment was considered. In order to examine if this error translates into a deficient model reconstruction in full waveform
NASA Astrophysics Data System (ADS)
Dotson, Jessie L.; Batalha, N.; Bryson, S.; Caldwell, D. A.; Clarke, B.; Haas, M. R.; Jenkins, J.; Kolodziejczak, J.; Quintana, E.; Van Cleve, J.; Kepler Team
2010-01-01
NASA's exoplanet discovery mission Kepler provides uninterrupted 1-min and 30-min optical photometry of a 100 square degree field over a 3.5 yr nominal mission. Downlink bandwidth is filled at these short cadences by selecting only detector pixels specific to 105 preselected stellar targets. The majority of the Kepler field, comprising 4 x 106 mv < 20 sources, is sampled at much lower 1-month cadence in the form of a full-frame image. The Full Frame Images (FFIs) are calibrated by the Science Operations Center at NASA Ames Research Center. The Kepler Team employ these images for astrometric and photometric reference but make the images available to the astrophysics community through the Multimission Archive at STScI (MAST). The full-frame images provide a resource for potential Kepler Guest Observers to select targets and plan observing proposals, while also providing a freely-available long-cadence legacy of photometric variation across a swathe of the Galactic disk. Kepler was selected as the 10th mission of the Discovery Program. Funding for this mission is provided by NASA, Science Mission Directorate.
NASA Technical Reports Server (NTRS)
Dotson, Jessie L.; Batalha, Natalie; Bryson, Stephen T.; Caldwell, Douglas A.; Clarke, Bruce D.
2010-01-01
NASA's exoplanet discovery mission Kepler provides uninterrupted 1-min and 30-min optical photometry of a 100 square degree field over a 3.5 yr nominal mission. Downlink bandwidth is filled at these short cadences by selecting only detector pixels specific to 105 preselected stellar targets. The majority of the Kepler field, comprising 4 x 10(exp 6) m_v < 20 sources, is sampled at much lower 1-month cadence in the form of a full-frame image. The Full Frame Images (FFIs) are calibrated by the Science Operations Center at NASA Ames Research Center. The Kepler Team employ these images for astrometric and photometric reference but make the images available to the astrophysics community through the Multimission Archive at STScI (MAST). The full-frame images provide a resource for potential Kepler Guest Observers to select targets and plan observing proposals, while also providing a freely-available long-cadence legacy of photometric variation across a swathe of the Galactic disk.
NASA Astrophysics Data System (ADS)
Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik
2014-11-01
Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.
Imaginative Play during Childhood: Required for Reaching Full Potential
ERIC Educational Resources Information Center
Stephens, Karen
2009-01-01
At a brisk pace, research findings focused on children's play are finally reaching the light of day in popular media. No longer left sitting in archives of academic journals, the benefits of play to lifelong success have been touted in radio, television, magazines, and newspapers. It gives early childhood professionals a powerful, credible…
Unlimited full configuration interaction calculations
NASA Astrophysics Data System (ADS)
Knowles, Peter J.; Handy, Nicholas C.
1989-08-01
In very large full configuration interaction (full CI), nearly all of the CI coefficients are very small. Calculations, using a newly developed algorithm which exploits this fact, on NH3 with a DZP basis are reported, involving 2×108 Slater determinants. Such calculations are impossible with other existing full CI codes. The new algorithm opens up the opportunity of full CI calculations which are unlimited in size.
NASA Technical Reports Server (NTRS)
Meitner, P. L.
1980-01-01
Program calculates coolant flow and wall temperatures of full-coverage film-cooled vanes or blades. Thermal barrier coatings may be specified on outer surfaces of blade. Program is written in FORTRAN IV for batch execution on UNIVAC 1100.
NASA Astrophysics Data System (ADS)
Choi, Joseph; Howell, John
2015-05-01
Broadband, omnidirectional invisibility cloaking has been a goal of scientists since coordinate transformations were suggested for cloaking. The requirements for realizing such a cloak can be simplified by considering only the paraxial (`small-angle') regime. We recap the experimental demonstration of paraxial ray optics cloaking and theoretically complete its formalism, by extending it to the full-field of light. We then show how to build a full-field paraxial cloaking system.
Sharkey, Keeper L; Adamowicz, Ludwik
2014-05-01
An algorithm for quantum-mechanical nonrelativistic variational calculations of L = 0 and M = 0 states of atoms with an arbitrary number of s electrons and with three p electrons have been implemented and tested in the calculations of the ground (4)S state of the nitrogen atom. The spatial part of the wave function is expanded in terms of all-electrons explicitly correlated Gaussian functions with the appropriate pre-exponential Cartesian angular factors for states with the L = 0 and M = 0 symmetry. The algorithm includes formulas for calculating the Hamiltonian and overlap matrix elements, as well as formulas for calculating the analytic energy gradient determined with respect to the Gaussian exponential parameters. The gradient is used in the variational optimization of these parameters. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all-particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. With that, the mass effect on the total ground-state energy is determined. PMID:24811630
Shirzad, A.
2007-08-15
Gauge fixing may be done in different ways. We show that using the chain structure to describe a constrained system enables us to use either a full gauge, in which all gauged degrees of freedom are determined, or a partial gauge, in which some first class constraints remain as subsidiary conditions to be imposed on the solutions of the equations of motion. We also show that the number of constants of motion depends on the level in a constraint chain in which the gauge fixing condition is imposed. The relativistic point particle, electromagnetism, and the Polyakov string are discussed as examples and full or partial gauges are distinguished.
NASA Astrophysics Data System (ADS)
Tzeli, Demeter; Mavridis, Aristides
2008-01-01
The electronic structure and bonding of the ground and some low-lying states of all first row transition metal borides (MB), ScB, TiB, VB, CrB, MnB, FeB, CoB, NiB, and CuB have been studied by multireference configuration interaction (MRCI) methods employing a correlation consistent basis set of quintuple cardinality (5Z). It should be stressed that for all the above nine molecules, experimental results are essentially absent, whereas with the exception of ScB and CuB the remaining seven species are studied theoretically for the first time. We have constructed full potential energy curves at the MRCI/5Z level for a total of 27 low-lying states, subsequently used to extract binding energies, spectroscopic parameters, and bonding schemes. In addition, some 20 or more states for every MB species have been examined at the MRCI/4Z level of theory. The ground state symmetries and corresponding binding energies (in kcal/mol) are Σ-5(ScB), 76; Δ6(TiB), 65; Σ+7(VB), 55; Σ+6(CrB), 31; Π5(MnB), 20; Σ-4(FeB), 54; Δ3(CoB), 66; Σ+2(NiB), 79; and Σ+1(CuB), 49.
Full Orchestra in Elementary School.
ERIC Educational Resources Information Center
Press, Doreen; Edman, Steve
1997-01-01
Contends that starting a full orchestra in elementary school allows a music program to be visible to the community and garner support for budgetary requests. Discusses the process for organizing an elementary orchestra and problems that orchestra directors may encounter. Includes a list of orchestra music for elementary musicians. (DSK)
ERIC Educational Resources Information Center
Jensen, Jill; Kindem, Cathy
2011-01-01
Elementary students make great scientists. They are natural questioners and observers. Capitalizing on this natural curiosity and wonderment, the authors have developed a method of doing inquiry investigations with students that many teachers have found practical and user friendly. Their belief is that full inquiry lessons serve as a vital method…
Madsen, Jens
2013-07-15
A global electromagnetic gyrofluid model based on the full-F gyrokinetic model is derived. The gyrofluid moment variables are not split into fluctuating and equilibrium parts. Profiles are evolved freely, and gyro-averaging operators are not parametrized, but are functions of the gyrofluid moment variables. The fluid moment hierarchy is closed by approximating the gyrokinetic distribution function as a finite order Hermite-Laguerre polynomial and by determining closure approximations for terms involving the gyrokinetic gyro-averaging operator. The model exactly conserves the gyrokinetic full-F energy invariant evaluated using the Hermite-Laguerre decomposition. The model is suited for qualitative studies of the interplay between turbulence, flows, and dynamically evolving profiles in magnetically confined plasmas.
Transport of momentum in full f gyrokinetics
Parra, Felix I.; Catto, Peter J.
2010-05-15
Full f electrostatic gyrokinetic formulations employ two gyrokinetic equations, one for ions and the other for electrons, and quasineutrality to obtain the ion and electron distribution functions and the electrostatic potential. We demonstrate with several examples that the long wavelength radial electric field obtained with full f approaches is extremely sensitive to errors in the ion and electron density since small deviations in density give rise to large, nonphysical deviations in the conservation of toroidal angular momentum. For typical tokamak values, a relative error of 10{sup -7} in the ion or electron densities is enough to obtain the incorrect toroidal rotation. Based on the insights gained with the examples considered, three simple tests to check transport of toroidal angular momentum in full f simulations are proposed.
NASA Technical Reports Server (NTRS)
1931-01-01
Wing and nacelle set-up in Full-Scale Tunnel (FST). The NACA conducted drag tests in 1931 on a P3M-1 nacelle which were presented in a special report to the Navy. Smith DeFrance described this work in the report's introduction: 'Tests were conducted in the full-scale wind tunnel on a five to four geared Pratt and Whitney Wasp engine mounted in a P3M-1 nacelle. In order to simulate the flight conditions the nacelle was assembled on a 15-foot span of wing from the same airplane. The purpose of the tests was to improve the cooling of the engine and to reduce the drag of the nacelle combination. Thermocouples were installed at various points on the cylinders and temperature readings were obtained from these by the power plants division. These results will be reported in a memorandum by that division. The drag results, which are covered by this memorandum, were obtained with the original nacelle condition as received from the Navy with the tail of the nacelle modified, with the nose section of the nacelle modified, with a Curtiss anti-drag ring attached to the engine, with a Type G ring developed by the N.A.C.A., and with a Type D cowling which was also developed by the N.A.C.A.' (p. 1)
NASA Technical Reports Server (NTRS)
1929-01-01
Modified propeller and spinner in Full-Scale Tunnel (FST) model. On June 26, 1929, Elton W. Miller wrote to George W. Lewis proposing the construction of a model of the full-scale tunnel. 'The excellent energy ratio obtained in the new wind tunnel of the California Institute of Technology suggests that before proceeding with our full scale tunnel design, we ought to investigate the effect on energy ratio of such factors as: 1. small included angle for the exit cone; 2. carefully designed return passages of circular section as far as possible, without sudden changes in cross sections; 3. tightness of walls. It is believed that much useful information can be obtained by building a model of about 1/16 scale, that is, having a closed throat of 2 ft. by 4 ft. The outside dimensions would be about 12 ft. by 25 ft. in plan and the height 4 ft. Two propellers will be required about 28 in. in diameter, each to be driven by direct current motor at a maximum speed of 4500 R.P.M. Provision can be made for altering the length of certain portions, particularly the exit cone, and possibly for the application of boundary layer control in order to effect satisfactory air flow. This model can be constructed in a comparatively short time, using 2 by 4 framing with matched sheathing inside, and where circular sections are desired they can be obtained by nailing sheet metal to wooden ribs, which can be cut on the band saw. It is estimated that three months will be required for the construction and testing of such a model and that the cost will be approximately three thousand dollars, one thousand dollars of which will be for the motors. No suitable location appears to exist in any of our present buildings, and it may be necessary to build it outside and cover it with a roof.' George Lewis responded immediately (June 27) granting the authority to proceed. He urged Langley to expedite construction and to employ extra carpenters if necessary. Funds for the model came from the FST project
Full-bridge capacitive extensometer
NASA Astrophysics Data System (ADS)
Peters, Randall D.
1993-08-01
Capacitive transducers have proven to be very effective sensors of small displacements, because of inherent stability and noninvasive high resolution. The most versatile ones have been those of a differential type, in which two elements are altered in opposite directions in response to change of the system parameter being monitored. Oftentimes, this differential pair has been incorporated into a bridge circuit, which is a useful means for employing synchronous detection to improve signal to noise ratios. Unlike previous differential capacitive dilatometers which used only two active capacitors, the present sensor is a full-bridge type, which is well suited to measuring low-level thermal expansions. This analog sensor is capable of 0.1 μm resolution anywhere within a range of several centimeters, with a linearity of 0.1%. Its user friendly output can be put on a strip chart recorder or directed to a computer for sophisticated data analysis.
NASA Technical Reports Server (NTRS)
1930-01-01
Construction of Full-Scale Tunnel (FST). In November 1929, Smith DeFrance submitted his recommendations for the general design of the Full Scale Wind Tunnel. The last on his list concerned the division of labor required to build this unusual facility. He believed the job had five parts and described them as follows: 'It is proposed that invitations be sent out for bids on five groups of items. The first would be for one contract on the complete structure; second the same as first, including the erection of the cones but not the fabrication, since this would be more of a shipyard job; third would cover structural steel, cover, sash and doors, but not cones or foundation; fourth, foundations; an fifth, fabrication of cones.' DeFrance's memorandum prompted the NACA to solicit estimates from a large number of companies. Preliminary designs and estimates were prepared and submitted to the Bureau of the Budget and Congress appropriated funds on February 20, 1929. The main construction contract with the J.A. Jones Company of Charlotte, North Carolina was signed one year later on February 12, 1930. It was a peculiar structure as the building's steel framework is visible on the outside of the building. DeFrance described this in NACA TR No. 459: 'The entire equipment is housed in a structure, the outside walls of which serve as the outer walls of the return passages. The over-all length of the tunnel is 434 feet 6 inches, the width 222 feet, and the maximum height 97 feet. The framework is of structural steel....' (pp. 292-293).
NASA Technical Reports Server (NTRS)
1930-01-01
Construction of Full-Scale Tunnel (FST): 120-Foot Truss hoisting, one and two point suspension. In November 1929, Smith DeFrance submitted his recommendations for the general design of the Full Scale Wind Tunnel. The last on his list concerned the division of labor required to build this unusual facility. He believed the job had five parts and described them as follows: 'It is proposed that invitations be sent out for bids on five groups of items. The first would be for one contract on the complete structure; second the same as first, including the erection of the cones but not the fabrication, since this would be more of a shipyard job; third would cover structural steel, cover, sash and doors, but not cones or foundation; fourth, foundations; and fifth, fabrication of cones.' DeFrance's memorandum prompted the NACA to solicit estimates from a large number of companies. Preliminary designs and estimates were prepared and submitted to the Bureau of the Budget and Congress appropriated funds on February 20, 1929. The main construction contract with the J.A. Jones Company of Charlotte, North Carolina was signed one year later on February 12, 1930. It was a peculiar structure as the building's steel framework is visible on the outside of the building. DeFrance described this in NACA TR No. 459: 'The entire equipment is housed in a structure, the outside walls of which serve as the outer walls of the return passages. The over-all length of the tunnel is 434 feet 6 inches, the width 222 feet, and the maximum height 97 feet. The framework is of structural steel....' (pp. 292-293)
Horizontal drilling comes full circle
Fritz, M.
1991-06-01
This paper discusses the new discoveries of oil and gas in Utah's Paradox Fold and Fault Belt resulting from horizontal drilling techniques. The Kane Spring Federal {number sign}27-1 is the first successful horizontal wildcat drilled in Utah. The discovery well recorded an initial potential test rate of 914 barrels of oil and 290 thousand cubic feet of gas per day through a 10/64-inch choke, with a flowing tubing pressure of 3,460 psi. A one-hour test on a 14/64-inch choke produced a rate of 2,302 barrels of oil and 627 thousand cubic feet of gas per day. The paper describes the engineering aspects of the well construct which was needed to direct the drill stem in salt beds and relatively incompetent beds. The pay zone is located in the Cane Creek Shale of the Pennsylvanian Paradox Formation. The oil and gas are located in geologic fractures and sealed by two layers of salt. The future of the prospect area is described.
Wahbeh, V.N.; Clark, J.H.; Naydo, W.R.; Horii, R.S.
1993-09-01
The high-purity-oxygen activated sludge process will be used to expand secondary treatment capacity and improve water quality in Santa Monica Bay. The facility is operated by the city of Los Angeles Department of Public Works` Bureau of Sanitation. The overall Hyperion Full Secondary Project is 30% complete, including a new headworks, a new primary clarifier battery, an electrical switch yard, and additional support facilities. The upgrading of secondary facilities is 50% complete, and construction of the digester facilities, the waste-activated sludge thickening facility, and the second phase of the three-phase modification to existing primary clarifier batteries has just begun. The expansion program will provide a maximum monthly design capacity of 19,723 L/s(450 mgd). Hyperion`s expansion program uses industrial treatment techniques rarely attempted in a municipal facility, particularly on such a large scale, including: a user-friendly intermediate pumping station featuring 3.8-m Archimedes screw pumps with a capacity of 5479 L/s each; space-efficient, high-purity-oxygen reactors; a one-of-a-kind, 777-Mg/d oxygen-generating facility incorporating several innovative features that not only save money and energy, but reduce noise; design improvements in 36 new final clarifiers to enhance settling and provide high effluent quality; and egg-shaped digesters to respond to technical and aesthetic design parameters.
NASA Technical Reports Server (NTRS)
1931-01-01
Construction of Full-Scale Tunnel (FST) balance. Smith DeFrance described the 6-component type balance in NACA TR No. 459 (which also includes a schematic diagram of the balance and its various parts). 'Ball and socket fittings at the top of each of the struts hod the axles of the airplane to be tested; the tail is attached to the triangular frame. These struts are secured to the turntable, which is attached to the floating frame. This frame rests on the struts (next to the concrete piers on all four corners), which transmit the lift forces to the scales (partially visible on the left). The drag linkage is attached to the floating frame on the center line and, working against a known counterweight, transmits the drag force to the scale (center, face out). The cross-wind force linkages are attached to the floating frame on the front and rear sides at the center line. These linkages, working against known counterweights, transmit the cross-wind force to scales (two front scales, face in). In the above manner the forces in three directions are measured and by combining the forces and the proper lever arms, the pitching, rolling, and yawing moments can be computed. The scales are of the dial type and are provided with solenoid-operated printing devices. When the proper test condition is obtained, a push-button switch is momentarily closed and the readings on all seven scales are recorded simultaneously, eliminating the possibility of personal errors.'
Full Stokes polarization imaging camera
NASA Astrophysics Data System (ADS)
Vedel, M.; Breugnot, S.; Lechocinski, N.
2011-10-01
Objective and background: We present a new version of Bossa Nova Technologies' passive polarization imaging camera. The previous version was performing live measurement of the Linear Stokes parameters (S0, S1, S2), and its derivatives. This new version presented in this paper performs live measurement of Full Stokes parameters, i.e. including the fourth parameter S3 related to the amount of circular polarization. Dedicated software was developed to provide live images of any Stokes related parameters such as the Degree Of Linear Polarization (DOLP), the Degree Of Circular Polarization (DOCP), the Angle Of Polarization (AOP). Results: We first we give a brief description of the camera and its technology. It is a Division Of Time Polarimeter using a custom ferroelectric liquid crystal cell. A description of the method used to calculate Data Reduction Matrix (DRM)5,9 linking intensity measurements and the Stokes parameters is given. The calibration was developed in order to maximize the condition number of the DRM. It also allows very efficient post processing of the images acquired. Complete evaluation of the precision of standard polarization parameters is described. We further present the standard features of the dedicated software that was developed to operate the camera. It provides live images of the Stokes vector components and the usual associated parameters. Finally some tests already conducted are presented. It includes indoor laboratory and outdoor measurements. This new camera will be a useful tool for many applications such as biomedical, remote sensing, metrology, material studies, and others.
Endoscopic full-thickness resection: Current status
Schmidt, Arthur; Meier, Benjamin; Caca, Karel
2015-01-01
Conventional endoscopic resection techniques such as endoscopic mucosal resection or endoscopic submucosal dissection are powerful tools for treatment of gastrointestinal neoplasms. However, those techniques are restricted to superficial layers of the gastrointestinal wall. Endoscopic full-thickness resection (EFTR) is an evolving technique, which is just about to enter clinical routine. It is not only a powerful tool for diagnostic tissue acquisition but also has the potential to spare surgical therapy in selected patients. This review will give an overview about current EFTR techniques and devices. PMID:26309354
Endoscopic full-thickness resection: Current status.
Schmidt, Arthur; Meier, Benjamin; Caca, Karel
2015-08-21
Conventional endoscopic resection techniques such as endoscopic mucosal resection or endoscopic submucosal dissection are powerful tools for treatment of gastrointestinal neoplasms. However, those techniques are restricted to superficial layers of the gastrointestinal wall. Endoscopic full-thickness resection (EFTR) is an evolving technique, which is just about to enter clinical routine. It is not only a powerful tool for diagnostic tissue acquisition but also has the potential to spare surgical therapy in selected patients. This review will give an overview about current EFTR techniques and devices. PMID:26309354
Full Stokes glacier model on GPU
NASA Astrophysics Data System (ADS)
Licul, Aleksandar; Herman, Frédéric; Podladchikov, Yuri; Räss, Ludovic; Omlin, Samuel
2015-04-01
Two different approaches are commonly used in glacier ice flow modeling: models based on asymptotic approximations of ice physics and full stokes models. Lower order models are computationally lighter but reach their limits in regions of complex flow, while full Stokes models are more exact but computationally expansive. To overcome this constrain, we investigate the potential of GPU acceleration in glacier modeling. The goal of this preliminary research is to develop a three-dimensional full Stokes numerical model and apply it to the glacier flow. We numerically solve the nonlinear Stokes momentum balance equations together with the incompressibility equation. Strong nonlinearities for the ice rheology are also taken into account. We have developed a fully three-dimensional numerical MATLAB application based on an iterative finite difference scheme. We have ported it to C-CUDA to run it on GPUs. Our model is benchmarked against other full Stokes solutions for all diagnostic ISMIP-HOM experiments (Pattyn et al.,2008). The preliminary results show good agreement with the other models. The major advantages of our programming approach are simplicity and order 10-100 times speed-up in comparison to serial CPU version of the code. Future work will include some real world applications and we will implement the free surface evolution capabilities. References: [1] F. Pattyn, L. Perichon, A. Aschwanden, B. Breuer, D.B. Smedt, O. Gagliardini, G.H. Gudmundsson, R.C.A. Hindmarsh, A. Hubbard, J.V. Johnson, T. Kleiner, Y. Konovalov, C. Martin, A.J. Payne, D. Pollard, S. Price, M. Ruckamp, F. Saito, S. Sugiyama, S., and T. Zwinger, Benchmark experiments for higher-order and full-Stokes ice sheet models (ISMIP-HOM), The Cryosphere, 2 (2008), 95-108.
Full-field optical micro-angiography
NASA Astrophysics Data System (ADS)
Wang, Mingyi; Zeng, Yaguang; Liang, Xianjun; Lu, Xuanlong; Feng, Guanping; Han, Dingan; Yang, Guojian
2014-02-01
We present a detailed description of full-field optical micro-angiography on the basis of frequency-domain laser speckle imaging with intensity fluctuation modulation (LSI-IFM). The imaging approach works based on the instantaneous local intensity fluctuation realized via the combination of short exposure and low sampling rate of a camera and appropriate magnification of a microscope. In vivo experiments on mouse ear verify the theoretical description we made for the imaging mechanism and demonstrate the ability of LSI-IFM as optical micro-angiography. By introducing a fundus camera into LSI-IFM system, our approach has a potential application in label-free retina optical micro-angiography.
Ab initio adiabatic and diabatic potential-energy curves of the LiH molecule
NASA Astrophysics Data System (ADS)
Boutalib, A.; Gadéa, F. X.
1992-07-01
For nearly all states below the ionic limit [i.e., Li(2s, 2p, 3s, 3p, 3d, 4s, and 4p)+H] we perform the first adiabatic and diabatic studies. This treatment involves a nonempirical pseudopotential for Li and a full configuration-interaction treatment of the valence-electron system. Core-valence correlation is taken into account according to a core-polarization-potential method. We present an analysis of the diabatic curves and introduce appropriate small corrections accounting for basis-set limitations. For the low-lying states, our vibrational level spacings and spectroscopic constants are in excellent agreement with the available experimental data and with the best all-electron results. Experimental suggestions are given for the higher states.
NASA Technical Reports Server (NTRS)
Dyall, Kenneth G.; Taylor, Peter R.; Faegri, Knut, Jr.; Partridge, Harry
1990-01-01
A basis-set-expansion Dirac-Hartree-Fock program for molecules is described. Bond lengths and harmonic frequencies are presented for the ground states of the group 4 tetrahydrides, CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculations, first-order perturbation theory (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but non of the RECP's considered provides a consistent prediction. Perturbation theory overestimates the relativistic correction to the harmonic frequencies; the RECP calculations underestimate the correction.
Five Possible Work Profiles for Full-Time Academic Advisors
ERIC Educational Resources Information Center
Steele, George
2006-01-01
Five potential work profiles for full-time academic advisors, based on the impact of technology, are proposed. The forces accelerating the impact of technology are identified, and the impact of emerging technologies on full-time advisor practice is discussed.
Finite-basis correction applied to the optimized effective potential within the FLAPW method
NASA Astrophysics Data System (ADS)
Friedrich, Christoph; Betzinger, Markus; Blügel, Stefan
2011-03-01
The optimized-effective-potential (OEP) method is a special technique to construct local exchange-correlation (xc) potentials from general orbital-dependent xc energy functionals for density-functional theory. Recently, we showed that particular care must be taken to construct local potentials within the all-electron full-potential augmented-plane-wave (FLAPW) approach. In fact, we found that the LAPW basis had to be converged to an accuracy that was far beyond that in calculations using conventional functionals, leading to a very high computational cost. This could be traced back to the convergence behavior of the density response function: only a highly converged basis lends the density enough flexibility to react adequately to changes of the potential. In this work we derive a numerical correction for the response function, which vanishes in the limit of an infinite, complete basis. It is constructed in the atomic spheres from the response of the basis functions themselves to changes of the potential. We show that such a finite-basis correction reduces the computational demand of OEP calculations considerably. We also discuss a similar correction scheme for GW calculations.
Full Life Wind Turbine Gearbox Lubricating Fluids
Lutz, Glenn A.; Jungk, Manfred; Bryant, Jonathan J.; Lauer, Rebecca S.; Chobot, Anthony; Mayer, Tyler; Palmer, Shane; Kauffman, Robert E.
2012-02-28
the lubricating fluids performance under the most extreme conditions. The PAO Reference oil also passed its testing without any noticeable deterioration of the gear surface. However the PAO Reference oil was replaced midway through the progressive loading, as the lubricant was burned in an attempt to raise the sump temperature to the same levels as for the PFPE. Both materials experienced a decrease of viscosity during their respective run times. The viscosity index decreased for the PAO there while there was a slight increase for the PFPE. FZG laboratory gear tests and measurements of the drive motor's current during the full scale gear box trial were made to characterize the relative efficiency between the PFPE fluid and the PAO Reference oil. In the FZG laboratory efficiency test, the PFPE fluids show much higher churning losses due to their higher viscosity and density. The analysis seems to show that the efficiency correlates better to dynamic viscosity than any other of the measured metrics such as film thickness. In load stages where the load, speed and temperature are similar, the PFPE fluid has a greater film thickness and theoretical gear protection, but requires a larger current for the drive motor than the PAO. However in load stages where the film thickness is the same, the PFPE fluid's reduced dynamic viscosity gives it a slight efficiency advantage relative to the PAO reference oil. Ultimately, many factors such as temperature, rotational speed, and fluid viscosity combine in a complex fashion to influence the results. However, the PFPE's much lower change of viscosity with respect to temperature, allows variations in designing an optimum viscosity to balance efficiency versus gear protection. Economic analysis was done using Cost of Energy calculations. The results vary from 5.3% for a 'Likely Case' to 16.8% for a 'Best Case' scenario as potential cost improvement by using PFPE as the gearbox lubricating fluid. It is important to note the largest
NASA Astrophysics Data System (ADS)
Staunton, J. B.; Johnson, D. D.; Pinski, F. J.
1994-07-01
Using a mean-field statistical description, we derive a general formalism to investigate atomic short-range order in alloys based on a density-functional description of the finite-temperature, grand potential of the random alloy. This ``first-principles,'' Landau-type approach attempts to treat several contributions (electronic structure, Fermi surface, electrostatics, magnetism, etc.) to the electronic energy on an equal footing. An important ingredient for the statistical averaging is the replacement of the molecular mean fields (Weiss fields) with Onsager cavity fields, which forces the diagonal part of the fluctuation-dissipation theorem to be obeyed. To show its general applicability and usefulness, we apply the theory to three fcc alloy systems. In Cu0.75Pd0.25, the incommensurate atomic short-range order is driven by a Fermi-surface effect, in agreement with earlier work. In contrast, Pd0.5Rh0.5 exhibits clustering tendencies, with both band-filling and charge-rearrangement effects being important in setting the spinodal temperature at 1150 K, in good agreement with experiment. In the final examples of three nickel-rich NiCr alloys, previously ignored electrostatic effects are found to play a significant role in determining the atomic short-range order.
Full Scale Coated Fiber Neutron Detector Measurements
Kouzes, Richard T.; Ely, James H.; Erikson, Luke E.; Kernan, Warnick J.; Stromswold, David C.; Woodring, Mitchell L.
2010-03-17
Radiation portal monitors used for interdiction of illicit materials at borders include highly sensitive neutron detection systems. The main reason for having neutron detection capability is to detect fission neutrons from plutonium. The currently deployed radiation portal monitors (RPMs) from Ludlum and Science Applications International Corporation (SAIC) use neutron detectors based upon 3He-filled gas proportional counters, which are the most common large neutron detector. There is a declining supply of 3He in the world, and thus, methods to reduce the use of this gas in RPMs with minimal changes to the current system designs and sensitivity to cargo-borne neutrons are being investigated. Four technologies have been identified as being currently commercially available, potential alternative neutron detectors to replace the use of 3He in RPMs. These technologies are: 1) Boron trifluoride (BF3)-filled proportional counters, 2) Boron-lined proportional counters, 3) Lithium-loaded glass fibers, and 4) Coated non-scintillating plastic fibers. Reported here are the results of tests of the full-scale 6Li/ZnS(Ag)-coated non-scintillating plastic fibers option. This testing measured the required performance for neutron detection efficiency and gamma ray rejection capabilities of a system manufactured by Innovative American Technology (IAT) and Saint Gobain, and is a follow-up report to an earlier one on a smaller prototype system.
Full waveform inversion for mechanized tunneling reconnaissance
NASA Astrophysics Data System (ADS)
Lamert, Andre; Musayev, Khayal; Lambrecht, Lasse; Friederich, Wolfgang; Hackl, Klaus; Baitsch, Matthias
2016-04-01
In mechanized tunnel drilling processes, exploration of soil structure and properties ahead of the tunnel boring machine can greatly help to lower costs and improve safety conditions during drilling. We present numerical full waveform inversion approaches in time and frequency domain of synthetic acoustic data to detect different small scale structures representing potential obstacles in front of the tunnel boring machine. With the use of sensitivity kernels based on the adjoint wave field in time domain and in frequency domain it is possible to derive satisfactory models with a manageable amount of computational load. Convergence to a suitable model is assured by the use of iterative model improvements and gradually increasing frequencies. Results of both, time and frequency approach, will be compared for different obstacle and source/receiver setups. They show that the image quality strongly depends on the used receiver and source positions and increases significantly with the use of transmission waves due to the installed receivers and sources at the surface and/or in bore holes. Transmission waves lead to clearly identified structure and position of the obstacles and give satisfactory guesses for the wave speed. Setups using only reflected waves result in blurred objects and ambiguous position of distant objects and allow to distinguish heterogeneities with higher or lower wave speed, respectively.
Composite hull for full-ocean depth
Garvey, R.E.; Hawkes, G.S.
1990-01-01
A lightweight and economical modular design concept for a manned submersible is proposed to give two passengers repeated access to the deepest parts of the ocean in a safe, comfortable, and efficient manner. This versatile craft will allow work and exploration to be accomplished at moderate to maximum depths without any compromise in terms of capabilities or operating cost. Its design follows the experience acquired from the numerous existing minimum volume'' pressure hull submersible, and represents a radical departure from conventional designs. This paper addresses issues of gaining effective, safe working access for full ocean depth. Cylindrical composite hulls have the potential to achieve positive buoyancy sufficient to carry personnel and equipment swiftly back to the surface after completing exploration of the deepest ocean. Buoyancy for a submersible is similar to lift for an airplane, except that without lift, the airplane remains on the surface, but without buoyancy, the submersible never returns to the surface. There are two means of achieving buoyancy. The traditional method used to steel, titanium, or aluminium alloy deep-ocean vehicles is to add a very large buoy to compensate for the negative buoyancy of the hull. The alternate method is for the hull to displace more than its weight in water. This requires at least twice compression strength per unit mass of hull than steel, titanium, or aluminum alloys can provide. Properly constructed organic-matrix composites are light and strong enough to form a dry, 1-atm cabin with buoyancy to carry research staff and equipment to any depth in the ocean. Three different composite hull configurations are presented. Each is capable of serving as a cabin for a two-person crew. None would displace more than 4 tons of seawater. 30 refs., 3 figs., 1 tab.
Very large full configuration interaction calculations
NASA Astrophysics Data System (ADS)
Knowles, Peter J.
1989-03-01
The extreme sparsity of the solution of the full configuration interaction (full CI) secular equations is exploited in a new algorithm. For very large problems, the high speed memory, disk storage, and CPU requirements are reduced considerably, compared to previous techniques. This allows the possibility of full CI calculations with more than 10 8 Slater determinants. The power of the method is demonstrated in preliminary full CI calculations for the NH molecule, including up to 27901690 determinants.
Academic Journal Embargoes and Full Text Databases.
ERIC Educational Resources Information Center
Brooks, Sam
2003-01-01
Documents the reasons for embargoes of academic journals in full text databases (i.e., publisher-imposed delays on the availability of full text content) and provides insight regarding common misconceptions. Tables present data on selected journals covering a cross-section of subjects and publishers and comparing two full text business databases.…