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Sample records for accurate computational methods

  1. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

    PubMed

    Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

    2016-01-01

    Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples.

  2. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

    PubMed

    Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

    2016-01-01

    Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples. PMID:27498635

  3. Accurate calculation of computer-generated holograms using angular-spectrum layer-oriented method.

    PubMed

    Zhao, Yan; Cao, Liangcai; Zhang, Hao; Kong, Dezhao; Jin, Guofan

    2015-10-01

    Fast calculation and correct depth cue are crucial issues in the calculation of computer-generated hologram (CGH) for high quality three-dimensional (3-D) display. An angular-spectrum based algorithm for layer-oriented CGH is proposed. Angular spectra from each layer are synthesized as a layer-corresponded sub-hologram based on the fast Fourier transform without paraxial approximation. The proposed method can avoid the huge computational cost of the point-oriented method and yield accurate predictions of the whole diffracted field compared with other layer-oriented methods. CGHs of versatile formats of 3-D digital scenes, including computed tomography and 3-D digital models, are demonstrated with precise depth performance and advanced image quality. PMID:26480062

  4. Accurate and computationally efficient mixing models for the simulation of turbulent mixing with PDF methods

    NASA Astrophysics Data System (ADS)

    Meyer, Daniel W.; Jenny, Patrick

    2013-08-01

    Different simulation methods are applicable to study turbulent mixing. When applying probability density function (PDF) methods, turbulent transport, and chemical reactions appear in closed form, which is not the case in second moment closure methods (RANS). Moreover, PDF methods provide the entire joint velocity-scalar PDF instead of a limited set of moments. In PDF methods, however, a mixing model is required to account for molecular diffusion. In joint velocity-scalar PDF methods, mixing models should also account for the joint velocity-scalar statistics, which is often under appreciated in applications. The interaction by exchange with the conditional mean (IECM) model accounts for these joint statistics, but requires velocity-conditional scalar means that are expensive to compute in spatially three dimensional settings. In this work, two alternative mixing models are presented that provide more accurate PDF predictions at reduced computational cost compared to the IECM model, since no conditional moments have to be computed. All models are tested for different mixing benchmark cases and their computational efficiencies are inspected thoroughly. The benchmark cases involve statistically homogeneous and inhomogeneous settings dealing with three streams that are characterized by two passive scalars. The inhomogeneous case clearly illustrates the importance of accounting for joint velocity-scalar statistics in the mixing model. Failure to do so leads to significant errors in the resulting scalar means, variances and other statistics.

  5. Aeroacoustic Flow Phenomena Accurately Captured by New Computational Fluid Dynamics Method

    NASA Technical Reports Server (NTRS)

    Blech, Richard A.

    2002-01-01

    One of the challenges in the computational fluid dynamics area is the accurate calculation of aeroacoustic phenomena, especially in the presence of shock waves. One such phenomenon is "transonic resonance," where an unsteady shock wave at the throat of a convergent-divergent nozzle results in the emission of acoustic tones. The space-time Conservation-Element and Solution-Element (CE/SE) method developed at the NASA Glenn Research Center can faithfully capture the shock waves, their unsteady motion, and the generated acoustic tones. The CE/SE method is a revolutionary new approach to the numerical modeling of physical phenomena where features with steep gradients (e.g., shock waves, phase transition, etc.) must coexist with those having weaker variations. The CE/SE method does not require the complex interpolation procedures (that allow for the possibility of a shock between grid cells) used by many other methods to transfer information between grid cells. These interpolation procedures can add too much numerical dissipation to the solution process. Thus, while shocks are resolved, weaker waves, such as acoustic waves, are washed out.

  6. Accurate computation of surface stresses and forces with immersed boundary methods

    NASA Astrophysics Data System (ADS)

    Goza, Andres; Liska, Sebastian; Morley, Benjamin; Colonius, Tim

    2016-09-01

    Many immersed boundary methods solve for surface stresses that impose the velocity boundary conditions on an immersed body. These surface stresses may contain spurious oscillations that make them ill-suited for representing the physical surface stresses on the body. Moreover, these inaccurate stresses often lead to unphysical oscillations in the history of integrated surface forces such as the coefficient of lift. While the errors in the surface stresses and forces do not necessarily affect the convergence of the velocity field, it is desirable, especially in fluid-structure interaction problems, to obtain smooth and convergent stress distributions on the surface. To this end, we show that the equation for the surface stresses is an integral equation of the first kind whose ill-posedness is the source of spurious oscillations in the stresses. We also demonstrate that for sufficiently smooth delta functions, the oscillations may be filtered out to obtain physically accurate surface stresses. The filtering is applied as a post-processing procedure, so that the convergence of the velocity field is unaffected. We demonstrate the efficacy of the method by computing stresses and forces that converge to the physical stresses and forces for several test problems.

  7. An accurate and efficient computation method of the hydration free energy of a large, complex molecule.

    PubMed

    Yoshidome, Takashi; Ekimoto, Toru; Matubayasi, Nobuyuki; Harano, Yuichi; Kinoshita, Masahiro; Ikeguchi, Mitsunori

    2015-05-01

    The hydration free energy (HFE) is a crucially important physical quantity to discuss various chemical processes in aqueous solutions. Although an explicit-solvent computation with molecular dynamics (MD) simulations is a preferable treatment of the HFE, huge computational load has been inevitable for large, complex solutes like proteins. In the present paper, we propose an efficient computation method for the HFE. In our method, the HFE is computed as a sum of 〈UUV〉/2 (〈UUV〉 is the ensemble average of the sum of pair interaction energy between solute and water molecule) and the water reorganization term mainly reflecting the excluded volume effect. Since 〈UUV〉 can readily be computed through a MD of the system composed of solute and water, an efficient computation of the latter term leads to a reduction of computational load. We demonstrate that the water reorganization term can quantitatively be calculated using the morphometric approach (MA) which expresses the term as the linear combinations of the four geometric measures of a solute and the corresponding coefficients determined with the energy representation (ER) method. Since the MA enables us to finish the computation of the solvent reorganization term in less than 0.1 s once the coefficients are determined, the use of the MA enables us to provide an efficient computation of the HFE even for large, complex solutes. Through the applications, we find that our method has almost the same quantitative performance as the ER method with substantial reduction of the computational load. PMID:25956125

  8. An Accurate Method for Computing the Absorption of Solar Radiation by Water Vapor

    NASA Technical Reports Server (NTRS)

    Chou, M. D.

    1980-01-01

    The method is based upon molecular line parameters and makes use of a far wing scaling approximation and k distribution approach previously applied to the computation of the infrared cooling rate due to water vapor. Taking into account the wave number dependence of the incident solar flux, the solar heating rate is computed for the entire water vapor spectrum and for individual absorption bands. The accuracy of the method is tested against line by line calculations. The method introduces a maximum error of 0.06 C/day. The method has the additional advantage over previous methods in that it can be applied to any portion of the spectral region containing the water vapor bands. The integrated absorptances and line intensities computed from the molecular line parameters were compared with laboratory measurements. The comparison reveals that, among the three different sources, absorptance is the largest for the laboratory measurements.

  9. Parallel Higher-order Finite Element Method for Accurate Field Computations in Wakefield and PIC Simulations

    SciTech Connect

    Candel, A.; Kabel, A.; Lee, L.; Li, Z.; Limborg, C.; Ng, C.; Prudencio, E.; Schussman, G.; Uplenchwar, R.; Ko, K.; /SLAC

    2009-06-19

    Over the past years, SLAC's Advanced Computations Department (ACD), under SciDAC sponsorship, has developed a suite of 3D (2D) parallel higher-order finite element (FE) codes, T3P (T2P) and Pic3P (Pic2P), aimed at accurate, large-scale simulation of wakefields and particle-field interactions in radio-frequency (RF) cavities of complex shape. The codes are built on the FE infrastructure that supports SLAC's frequency domain codes, Omega3P and S3P, to utilize conformal tetrahedral (triangular)meshes, higher-order basis functions and quadratic geometry approximation. For time integration, they adopt an unconditionally stable implicit scheme. Pic3P (Pic2P) extends T3P (T2P) to treat charged-particle dynamics self-consistently using the PIC (particle-in-cell) approach, the first such implementation on a conformal, unstructured grid using Whitney basis functions. Examples from applications to the International Linear Collider (ILC), Positron Electron Project-II (PEP-II), Linac Coherent Light Source (LCLS) and other accelerators will be presented to compare the accuracy and computational efficiency of these codes versus their counterparts using structured grids.

  10. An adaptive grid method for computing time accurate solutions on structured grids

    NASA Technical Reports Server (NTRS)

    Bockelie, Michael J.; Smith, Robert E.; Eiseman, Peter R.

    1991-01-01

    The solution method consists of three parts: a grid movement scheme; an unsteady Euler equation solver; and a temporal coupling routine that links the dynamic grid to the Euler solver. The grid movement scheme is an algebraic method containing grid controls that generate a smooth grid that resolves the severe solution gradients and the sharp transitions in the solution gradients. The temporal coupling is performed with a grid prediction correction procedure that is simple to implement and provides a grid that does not lag the solution in time. The adaptive solution method is tested by computing the unsteady inviscid solutions for a one dimensional shock tube and a two dimensional shock vortex iteraction.

  11. Computer-implemented system and method for automated and highly accurate plaque analysis, reporting, and visualization

    NASA Technical Reports Server (NTRS)

    Kemp, James Herbert (Inventor); Talukder, Ashit (Inventor); Lambert, James (Inventor); Lam, Raymond (Inventor)

    2008-01-01

    A computer-implemented system and method of intra-oral analysis for measuring plaque removal is disclosed. The system includes hardware for real-time image acquisition and software to store the acquired images on a patient-by-patient basis. The system implements algorithms to segment teeth of interest from surrounding gum, and uses a real-time image-based morphing procedure to automatically overlay a grid onto each segmented tooth. Pattern recognition methods are used to classify plaque from surrounding gum and enamel, while ignoring glare effects due to the reflection of camera light and ambient light from enamel regions. The system integrates these components into a single software suite with an easy-to-use graphical user interface (GUI) that allows users to do an end-to-end run of a patient record, including tooth segmentation of all teeth, grid morphing of each segmented tooth, and plaque classification of each tooth image.

  12. Development and Validation of a Fast, Accurate and Cost-Effective Aeroservoelastic Method on Advanced Parallel Computing Systems

    NASA Technical Reports Server (NTRS)

    Goodwin, Sabine A.; Raj, P.

    1999-01-01

    Progress to date towards the development and validation of a fast, accurate and cost-effective aeroelastic method for advanced parallel computing platforms such as the IBM SP2 and the SGI Origin 2000 is presented in this paper. The ENSAERO code, developed at the NASA-Ames Research Center has been selected for this effort. The code allows for the computation of aeroelastic responses by simultaneously integrating the Euler or Navier-Stokes equations and the modal structural equations of motion. To assess the computational performance and accuracy of the ENSAERO code, this paper reports the results of the Navier-Stokes simulations of the transonic flow over a flexible aeroelastic wing body configuration. In addition, a forced harmonic oscillation analysis in the frequency domain and an analysis in the time domain are done on a wing undergoing a rigid pitch and plunge motion. Finally, to demonstrate the ENSAERO flutter-analysis capability, aeroelastic Euler and Navier-Stokes computations on an L-1011 wind tunnel model including pylon, nacelle and empennage are underway. All computational solutions are compared with experimental data to assess the level of accuracy of ENSAERO. As the computations described above are performed, a meticulous log of computational performance in terms of wall clock time, execution speed, memory and disk storage is kept. Code scalability is also demonstrated by studying the impact of varying the number of processors on computational performance on the IBM SP2 and the Origin 2000 systems.

  13. Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials.

    PubMed

    Manz, Thomas A; Sholl, David S

    2011-12-13

    The partitioning of electron spin density among atoms in a material gives atomic spin moments (ASMs), which are important for understanding magnetic properties. We compare ASMs computed using different population analysis methods and introduce a method for computing density derived electrostatic and chemical (DDEC) ASMs. Bader and DDEC ASMs can be computed for periodic and nonperiodic materials with either collinear or noncollinear magnetism, while natural population analysis (NPA) ASMs can be computed for nonperiodic materials with collinear magnetism. Our results show Bader, DDEC, and (where applicable) NPA methods give similar ASMs, but different net atomic charges. Because they are optimized to reproduce both the magnetic field and the chemical states of atoms in a material, DDEC ASMs are especially suitable for constructing interaction potentials for atomistic simulations. We describe the computation of accurate ASMs for (a) a variety of systems using collinear and noncollinear spin DFT, (b) highly correlated materials (e.g., magnetite) using DFT+U, and (c) various spin states of ozone using coupled cluster expansions. The computed ASMs are in good agreement with available experimental results for a variety of periodic and nonperiodic materials. Examples considered include the antiferromagnetic metal organic framework Cu3(BTC)2, several ozone spin states, mono- and binuclear transition metal complexes, ferri- and ferro-magnetic solids (e.g., Fe3O4, Fe3Si), and simple molecular systems. We briefly discuss the theory of exchange-correlation functionals for studying noncollinear magnetism. A method for finding the ground state of systems with highly noncollinear magnetism is introduced. We use these methods to study the spin-orbit coupling potential energy surface of the single molecule magnet Fe4C40H52N4O12, which has highly noncollinear magnetism, and find that it contains unusual features that give a new interpretation to experimental data.

  14. A More Accurate and Efficient Technique Developed for Using Computational Methods to Obtain Helical Traveling-Wave Tube Interaction Impedance

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1999-01-01

    The phenomenal growth of commercial communications has created a great demand for traveling-wave tube (TWT) amplifiers. Although the helix slow-wave circuit remains the mainstay of the TWT industry because of its exceptionally wide bandwidth, until recently it has been impossible to accurately analyze a helical TWT using its exact dimensions because of the complexity of its geometrical structure. For the first time, an accurate three-dimensional helical model was developed that allows accurate prediction of TWT cold-test characteristics including operating frequency, interaction impedance, and attenuation. This computational model, which was developed at the NASA Lewis Research Center, allows TWT designers to obtain a more accurate value of interaction impedance than is possible using experimental methods. Obtaining helical slow-wave circuit interaction impedance is an important part of the design process for a TWT because it is related to the gain and efficiency of the tube. This impedance cannot be measured directly; thus, conventional methods involve perturbing a helical circuit with a cylindrical dielectric rod placed on the central axis of the circuit and obtaining the difference in resonant frequency between the perturbed and unperturbed circuits. A mathematical relationship has been derived between this frequency difference and the interaction impedance (ref. 1). However, because of the complex configuration of the helical circuit, deriving this relationship involves several approximations. In addition, this experimental procedure is time-consuming and expensive, but until recently it was widely accepted as the most accurate means of determining interaction impedance. The advent of an accurate three-dimensional helical circuit model (ref. 2) made it possible for Lewis researchers to fully investigate standard approximations made in deriving the relationship between measured perturbation data and interaction impedance. The most prominent approximations made

  15. Time-Accurate, Unstructured-Mesh Navier-Stokes Computations with the Space-Time CESE Method

    NASA Technical Reports Server (NTRS)

    Chang, Chau-Lyan

    2006-01-01

    Application of the newly emerged space-time conservation element solution element (CESE) method to compressible Navier-Stokes equations is studied. In contrast to Euler equations solvers, several issues such as boundary conditions, numerical dissipation, and grid stiffness warrant systematic investigations and validations. Non-reflecting boundary conditions applied at the truncated boundary are also investigated from the stand point of acoustic wave propagation. Validations of the numerical solutions are performed by comparing with exact solutions for steady-state as well as time-accurate viscous flow problems. The test cases cover a broad speed regime for problems ranging from acoustic wave propagation to 3D hypersonic configurations. Model problems pertinent to hypersonic configurations demonstrate the effectiveness of the CESE method in treating flows with shocks, unsteady waves, and separations. Good agreement with exact solutions suggests that the space-time CESE method provides a viable alternative for time-accurate Navier-Stokes calculations of a broad range of problems.

  16. High order accurate and low dissipation method for unsteady compressible viscous flow computation on helicopter rotor in forward flight

    NASA Astrophysics Data System (ADS)

    Xu, Li; Weng, Peifen

    2014-02-01

    An improved fifth-order weighted essentially non-oscillatory (WENO-Z) scheme combined with the moving overset grid technique has been developed to compute unsteady compressible viscous flows on the helicopter rotor in forward flight. In order to enforce periodic rotation and pitching of the rotor and relative motion between rotor blades, the moving overset grid technique is extended, where a special judgement standard is presented near the odd surface of the blade grid during search donor cells by using the Inverse Map method. The WENO-Z scheme is adopted for reconstructing left and right state values with the Roe Riemann solver updating the inviscid fluxes and compared with the monotone upwind scheme for scalar conservation laws (MUSCL) and the classical WENO scheme. Since the WENO schemes require a six point stencil to build the fifth-order flux, the method of three layers of fringes for hole boundaries and artificial external boundaries is proposed to carry out flow information exchange between chimera grids. The time advance on the unsteady solution is performed by the full implicit dual time stepping method with Newton type LU-SGS subiteration, where the solutions of pseudo steady computation are as the initial fields of the unsteady flow computation. Numerical results on non-variable pitch rotor and periodic variable pitch rotor in forward flight reveal that the approach can effectively capture vortex wake with low dissipation and reach periodic solutions very soon.

  17. Accurate modeling of parallel scientific computations

    NASA Technical Reports Server (NTRS)

    Nicol, David M.; Townsend, James C.

    1988-01-01

    Scientific codes are usually parallelized by partitioning a grid among processors. To achieve top performance it is necessary to partition the grid so as to balance workload and minimize communication/synchronization costs. This problem is particularly acute when the grid is irregular, changes over the course of the computation, and is not known until load time. Critical mapping and remapping decisions rest on the ability to accurately predict performance, given a description of a grid and its partition. This paper discusses one approach to this problem, and illustrates its use on a one-dimensional fluids code. The models constructed are shown to be accurate, and are used to find optimal remapping schedules.

  18. Practical aspects of spatially high accurate methods

    NASA Technical Reports Server (NTRS)

    Godfrey, Andrew G.; Mitchell, Curtis R.; Walters, Robert W.

    1992-01-01

    The computational qualities of high order spatially accurate methods for the finite volume solution of the Euler equations are presented. Two dimensional essentially non-oscillatory (ENO), k-exact, and 'dimension by dimension' ENO reconstruction operators are discussed and compared in terms of reconstruction and solution accuracy, computational cost and oscillatory behavior in supersonic flows with shocks. Inherent steady state convergence difficulties are demonstrated for adaptive stencil algorithms. An exact solution to the heat equation is used to determine reconstruction error, and the computational intensity is reflected in operation counts. Standard MUSCL differencing is included for comparison. Numerical experiments presented include the Ringleb flow for numerical accuracy and a shock reflection problem. A vortex-shock interaction demonstrates the ability of the ENO scheme to excel in simulating unsteady high-frequency flow physics.

  19. Accurate, meshless methods for magnetohydrodynamics

    NASA Astrophysics Data System (ADS)

    Hopkins, Philip F.; Raives, Matthias J.

    2016-01-01

    Recently, we explored new meshless finite-volume Lagrangian methods for hydrodynamics: the `meshless finite mass' (MFM) and `meshless finite volume' (MFV) methods; these capture advantages of both smoothed particle hydrodynamics (SPH) and adaptive mesh refinement (AMR) schemes. We extend these to include ideal magnetohydrodynamics (MHD). The MHD equations are second-order consistent and conservative. We augment these with a divergence-cleaning scheme, which maintains nabla \\cdot B≈ 0. We implement these in the code GIZMO, together with state-of-the-art SPH MHD. We consider a large test suite, and show that on all problems the new methods are competitive with AMR using constrained transport (CT) to ensure nabla \\cdot B=0. They correctly capture the growth/structure of the magnetorotational instability, MHD turbulence, and launching of magnetic jets, in some cases converging more rapidly than state-of-the-art AMR. Compared to SPH, the MFM/MFV methods exhibit convergence at fixed neighbour number, sharp shock-capturing, and dramatically reduced noise, divergence errors, and diffusion. Still, `modern' SPH can handle most test problems, at the cost of larger kernels and `by hand' adjustment of artificial diffusion. Compared to non-moving meshes, the new methods exhibit enhanced `grid noise' but reduced advection errors and diffusion, easily include self-gravity, and feature velocity-independent errors and superior angular momentum conservation. They converge more slowly on some problems (smooth, slow-moving flows), but more rapidly on others (involving advection/rotation). In all cases, we show divergence control beyond the Powell 8-wave approach is necessary, or all methods can converge to unphysical answers even at high resolution.

  20. Accurate upwind methods for the Euler equations

    NASA Technical Reports Server (NTRS)

    Huynh, Hung T.

    1993-01-01

    A new class of piecewise linear methods for the numerical solution of the one-dimensional Euler equations of gas dynamics is presented. These methods are uniformly second-order accurate, and can be considered as extensions of Godunov's scheme. With an appropriate definition of monotonicity preservation for the case of linear convection, it can be shown that they preserve monotonicity. Similar to Van Leer's MUSCL scheme, they consist of two key steps: a reconstruction step followed by an upwind step. For the reconstruction step, a monotonicity constraint that preserves uniform second-order accuracy is introduced. Computational efficiency is enhanced by devising a criterion that detects the 'smooth' part of the data where the constraint is redundant. The concept and coding of the constraint are simplified by the use of the median function. A slope steepening technique, which has no effect at smooth regions and can resolve a contact discontinuity in four cells, is described. As for the upwind step, existing and new methods are applied in a manner slightly different from those in the literature. These methods are derived by approximating the Euler equations via linearization and diagonalization. At a 'smooth' interface, Harten, Lax, and Van Leer's one intermediate state model is employed. A modification for this model that can resolve contact discontinuities is presented. Near a discontinuity, either this modified model or a more accurate one, namely, Roe's flux-difference splitting. is used. The current presentation of Roe's method, via the conceptually simple flux-vector splitting, not only establishes a connection between the two splittings, but also leads to an admissibility correction with no conditional statement, and an efficient approximation to Osher's approximate Riemann solver. These reconstruction and upwind steps result in schemes that are uniformly second-order accurate and economical at smooth regions, and yield high resolution at discontinuities.

  1. A new approach to compute accurate velocity of meteors

    NASA Astrophysics Data System (ADS)

    Egal, Auriane; Gural, Peter; Vaubaillon, Jeremie; Colas, Francois; Thuillot, William

    2016-10-01

    The CABERNET project was designed to push the limits of meteoroid orbit measurements by improving the determination of the meteors' velocities. Indeed, despite of the development of the cameras networks dedicated to the observation of meteors, there is still an important discrepancy between the measured orbits of meteoroids computed and the theoretical results. The gap between the observed and theoretic semi-major axis of the orbits is especially significant; an accurate determination of the orbits of meteoroids therefore largely depends on the computation of the pre-atmospheric velocities. It is then imperative to dig out how to increase the precision of the measurements of the velocity.In this work, we perform an analysis of different methods currently used to compute the velocities and trajectories of the meteors. They are based on the intersecting planes method developed by Ceplecha (1987), the least squares method of Borovicka (1990), and the multi-parameter fitting (MPF) method published by Gural (2012).In order to objectively compare the performances of these techniques, we have simulated realistic meteors ('fakeors') reproducing the different error measurements of many cameras networks. Some fakeors are built following the propagation models studied by Gural (2012), and others created by numerical integrations using the Borovicka et al. 2007 model. Different optimization techniques have also been investigated in order to pick the most suitable one to solve the MPF, and the influence of the geometry of the trajectory on the result is also presented.We will present here the results of an improved implementation of the multi-parameter fitting that allow an accurate orbit computation of meteors with CABERNET. The comparison of different velocities computation seems to show that if the MPF is by far the best method to solve the trajectory and the velocity of a meteor, the ill-conditioning of the costs functions used can lead to large estimate errors for noisy

  2. Two highly accurate methods for pitch calibration

    NASA Astrophysics Data System (ADS)

    Kniel, K.; Härtig, F.; Osawa, S.; Sato, O.

    2009-11-01

    Among profiles, helix and tooth thickness pitch is one of the most important parameters of an involute gear measurement evaluation. In principle, coordinate measuring machines (CMM) and CNC-controlled gear measuring machines as a variant of a CMM are suited for these kinds of gear measurements. Now the Japan National Institute of Advanced Industrial Science and Technology (NMIJ/AIST) and the German national metrology institute the Physikalisch-Technische Bundesanstalt (PTB) have each developed independently highly accurate pitch calibration methods applicable to CMM or gear measuring machines. Both calibration methods are based on the so-called closure technique which allows the separation of the systematic errors of the measurement device and the errors of the gear. For the verification of both calibration methods, NMIJ/AIST and PTB performed measurements on a specially designed pitch artifact. The comparison of the results shows that both methods can be used for highly accurate calibrations of pitch standards.

  3. Accurate atom-mapping computation for biochemical reactions.

    PubMed

    Latendresse, Mario; Malerich, Jeremiah P; Travers, Mike; Karp, Peter D

    2012-11-26

    The complete atom mapping of a chemical reaction is a bijection of the reactant atoms to the product atoms that specifies the terminus of each reactant atom. Atom mapping of biochemical reactions is useful for many applications of systems biology, in particular for metabolic engineering where synthesizing new biochemical pathways has to take into account for the number of carbon atoms from a source compound that are conserved in the synthesis of a target compound. Rapid, accurate computation of the atom mapping(s) of a biochemical reaction remains elusive despite significant work on this topic. In particular, past researchers did not validate the accuracy of mapping algorithms. We introduce a new method for computing atom mappings called the minimum weighted edit-distance (MWED) metric. The metric is based on bond propensity to react and computes biochemically valid atom mappings for a large percentage of biochemical reactions. MWED models can be formulated efficiently as Mixed-Integer Linear Programs (MILPs). We have demonstrated this approach on 7501 reactions of the MetaCyc database for which 87% of the models could be solved in less than 10 s. For 2.1% of the reactions, we found multiple optimal atom mappings. We show that the error rate is 0.9% (22 reactions) by comparing these atom mappings to 2446 atom mappings of the manually curated Kyoto Encyclopedia of Genes and Genomes (KEGG) RPAIR database. To our knowledge, our computational atom-mapping approach is the most accurate and among the fastest published to date. The atom-mapping data will be available in the MetaCyc database later in 2012; the atom-mapping software will be available within the Pathway Tools software later in 2012.

  4. A fourth order accurate adaptive mesh refinement method forpoisson's equation

    SciTech Connect

    Barad, Michael; Colella, Phillip

    2004-08-20

    We present a block-structured adaptive mesh refinement (AMR) method for computing solutions to Poisson's equation in two and three dimensions. It is based on a conservative, finite-volume formulation of the classical Mehrstellen methods. This is combined with finite volume AMR discretizations to obtain a method that is fourth-order accurate in solution error, and with easily verifiable solvability conditions for Neumann and periodic boundary conditions.

  5. Accurate paleointensities - the multi-method approach

    NASA Astrophysics Data System (ADS)

    de Groot, Lennart

    2016-04-01

    The accuracy of models describing rapid changes in the geomagnetic field over the past millennia critically depends on the availability of reliable paleointensity estimates. Over the past decade methods to derive paleointensities from lavas (the only recorder of the geomagnetic field that is available all over the globe and through geologic times) have seen significant improvements and various alternative techniques were proposed. The 'classical' Thellier-style approach was optimized and selection criteria were defined in the 'Standard Paleointensity Definitions' (Paterson et al, 2014). The Multispecimen approach was validated and the importance of additional tests and criteria to assess Multispecimen results must be emphasized. Recently, a non-heating, relative paleointensity technique was proposed -the pseudo-Thellier protocol- which shows great potential in both accuracy and efficiency, but currently lacks a solid theoretical underpinning. Here I present work using all three of the aforementioned paleointensity methods on suites of young lavas taken from the volcanic islands of Hawaii, La Palma, Gran Canaria, Tenerife, and Terceira. Many of the sampled cooling units are <100 years old, the actual field strength at the time of cooling is therefore reasonably well known. Rather intuitively, flows that produce coherent results from two or more different paleointensity methods yield the most accurate estimates of the paleofield. Furthermore, the results for some flows pass the selection criteria for one method, but fail in other techniques. Scrutinizing and combing all acceptable results yielded reliable paleointensity estimates for 60-70% of all sampled cooling units - an exceptionally high success rate. This 'multi-method paleointensity approach' therefore has high potential to provide the much-needed paleointensities to improve geomagnetic field models for the Holocene.

  6. Photoacoustic computed tomography without accurate ultrasonic transducer responses

    NASA Astrophysics Data System (ADS)

    Sheng, Qiwei; Wang, Kun; Xia, Jun; Zhu, Liren; Wang, Lihong V.; Anastasio, Mark A.

    2015-03-01

    Conventional photoacoustic computed tomography (PACT) image reconstruction methods assume that the object and surrounding medium are described by a constant speed-of-sound (SOS) value. In order to accurately recover fine structures, SOS heterogeneities should be quantified and compensated for during PACT reconstruction. To address this problem, several groups have proposed hybrid systems that combine PACT with ultrasound computed tomography (USCT). In such systems, a SOS map is reconstructed first via USCT. Consequently, this SOS map is employed to inform the PACT reconstruction method. Additionally, the SOS map can provide structural information regarding tissue, which is complementary to the functional information from the PACT image. We propose a paradigm shift in the way that images are reconstructed in hybrid PACT-USCT imaging. Inspired by our observation that information about the SOS distribution is encoded in PACT measurements, we propose to jointly reconstruct the absorbed optical energy density and SOS distributions from a combined set of USCT and PACT measurements, thereby reducing the two reconstruction problems into one. This innovative approach has several advantages over conventional approaches in which PACT and USCT images are reconstructed independently: (1) Variations in the SOS will automatically be accounted for, optimizing PACT image quality; (2) The reconstructed PACT and USCT images will possess minimal systematic artifacts because errors in the imaging models will be optimally balanced during the joint reconstruction; (3) Due to the exploitation of information regarding the SOS distribution in the full-view PACT data, our approach will permit high-resolution reconstruction of the SOS distribution from sparse array data.

  7. Accurately measuring MPI broadcasts in a computational grid

    SciTech Connect

    Karonis N T; de Supinski, B R

    1999-05-06

    An MPI library's implementation of broadcast communication can significantly affect the performance of applications built with that library. In order to choose between similar implementations or to evaluate available libraries, accurate measurements of broadcast performance are required. As we demonstrate, existing methods for measuring broadcast performance are either inaccurate or inadequate. Fortunately, we have designed an accurate method for measuring broadcast performance, even in a challenging grid environment. Measuring broadcast performance is not easy. Simply sending one broadcast after another allows them to proceed through the network concurrently, thus resulting in inaccurate per broadcast timings. Existing methods either fail to eliminate this pipelining effect or eliminate it by introducing overheads that are as difficult to measure as the performance of the broadcast itself. This problem becomes even more challenging in grid environments. Latencies a long different links can vary significantly. Thus, an algorithm's performance is difficult to predict from it's communication pattern. Even when accurate pre-diction is possible, the pattern is often unknown. Our method introduces a measurable overhead to eliminate the pipelining effect, regardless of variations in link latencies. choose between different available implementations. Also, accurate and complete measurements could guide use of a given implementation to improve application performance. These choices will become even more important as grid-enabled MPI libraries [6, 7] become more common since bad choices are likely to cost significantly more in grid environments. In short, the distributed processing community needs accurate, succinct and complete measurements of collective communications performance. Since successive collective communications can often proceed concurrently, accurately measuring them is difficult. Some benchmarks use knowledge of the communication algorithm to predict the

  8. Accurate Evaluation Method of Molecular Binding Affinity from Fluctuation Frequency

    NASA Astrophysics Data System (ADS)

    Hoshino, Tyuji; Iwamoto, Koji; Ode, Hirotaka; Ohdomari, Iwao

    2008-05-01

    Exact estimation of the molecular binding affinity is significantly important for drug discovery. The energy calculation is a direct method to compute the strength of the interaction between two molecules. This energetic approach is, however, not accurate enough to evaluate a slight difference in binding affinity when distinguishing a prospective substance from dozens of candidates for medicine. Hence more accurate estimation of drug efficacy in a computer is currently demanded. Previously we proposed a concept of estimating molecular binding affinity, focusing on the fluctuation at an interface between two molecules. The aim of this paper is to demonstrate the compatibility between the proposed computational technique and experimental measurements, through several examples for computer simulations of an association of human immunodeficiency virus type-1 (HIV-1) protease and its inhibitor (an example for a drug-enzyme binding), a complexation of an antigen and its antibody (an example for a protein-protein binding), and a combination of estrogen receptor and its ligand chemicals (an example for a ligand-receptor binding). The proposed affinity estimation has proven to be a promising technique in the advanced stage of the discovery and the design of drugs.

  9. A novel automated image analysis method for accurate adipocyte quantification

    PubMed Central

    Osman, Osman S; Selway, Joanne L; Kępczyńska, Małgorzata A; Stocker, Claire J; O’Dowd, Jacqueline F; Cawthorne, Michael A; Arch, Jonathan RS; Jassim, Sabah; Langlands, Kenneth

    2013-01-01

    Increased adipocyte size and number are associated with many of the adverse effects observed in metabolic disease states. While methods to quantify such changes in the adipocyte are of scientific and clinical interest, manual methods to determine adipocyte size are both laborious and intractable to large scale investigations. Moreover, existing computational methods are not fully automated. We, therefore, developed a novel automatic method to provide accurate measurements of the cross-sectional area of adipocytes in histological sections, allowing rapid high-throughput quantification of fat cell size and number. Photomicrographs of H&E-stained paraffin sections of murine gonadal adipose were transformed using standard image processing/analysis algorithms to reduce background and enhance edge-detection. This allowed the isolation of individual adipocytes from which their area could be calculated. Performance was compared with manual measurements made from the same images, in which adipocyte area was calculated from estimates of the major and minor axes of individual adipocytes. Both methods identified an increase in mean adipocyte size in a murine model of obesity, with good concordance, although the calculation used to identify cell area from manual measurements was found to consistently over-estimate cell size. Here we report an accurate method to determine adipocyte area in histological sections that provides a considerable time saving over manual methods. PMID:23991362

  10. Measurement of Fracture Geometry for Accurate Computation of Hydraulic Conductivity

    NASA Astrophysics Data System (ADS)

    Chae, B.; Ichikawa, Y.; Kim, Y.

    2003-12-01

    Fluid flow in rock mass is controlled by geometry of fractures which is mainly characterized by roughness, aperture and orientation. Fracture roughness and aperture was observed by a new confocal laser scanning microscope (CLSM; Olympus OLS1100). The wavelength of laser is 488nm, and the laser scanning is managed by a light polarization method using two galvano-meter scanner mirrors. The system improves resolution in the light axis (namely z) direction because of the confocal optics. The sampling is managed in a spacing 2.5 μ m along x and y directions. The highest measurement resolution of z direction is 0.05 μ m, which is the more accurate than other methods. For the roughness measurements, core specimens of coarse and fine grained granites were provided. Measurements were performed along three scan lines on each fracture surface. The measured data were represented as 2-D and 3-D digital images showing detailed features of roughness. Spectral analyses by the fast Fourier transform (FFT) were performed to characterize on the roughness data quantitatively and to identify influential frequency of roughness. The FFT results showed that components of low frequencies were dominant in the fracture roughness. This study also verifies that spectral analysis is a good approach to understand complicate characteristics of fracture roughness. For the aperture measurements, digital images of the aperture were acquired under applying five stages of uniaxial normal stresses. This method can characterize the response of aperture directly using the same specimen. Results of measurements show that reduction values of aperture are different at each part due to rough geometry of fracture walls. Laboratory permeability tests were also conducted to evaluate changes of hydraulic conductivities related to aperture variation due to different stress levels. The results showed non-uniform reduction of hydraulic conductivity under increase of the normal stress and different values of

  11. Neutron supermirrors: an accurate theory for layer thickness computation

    NASA Astrophysics Data System (ADS)

    Bray, Michael

    2001-11-01

    We present a new theory for the computation of Super-Mirror stacks, using accurate formulas derived from the classical optics field. Approximations are introduced into the computation, but at a later stage than existing theories, providing a more rigorous treatment of the problem. The final result is a continuous thickness stack, whose properties can be determined at the outset of the design. We find that the well-known fourth power dependence of number of layers versus maximum angle is (of course) asymptotically correct. We find a formula giving directly the relation between desired reflectance, maximum angle, and number of layers (for a given pair of materials). Note: The author of this article, a classical opticist, has limited knowledge of the Neutron world, and begs forgiveness for any shortcomings, erroneous assumptions and/or misinterpretation of previous authors' work on the subject.

  12. Direct computation of parameters for accurate polarizable force fields

    SciTech Connect

    Verstraelen, Toon Vandenbrande, Steven; Ayers, Paul W.

    2014-11-21

    We present an improved electronic linear response model to incorporate polarization and charge-transfer effects in polarizable force fields. This model is a generalization of the Atom-Condensed Kohn-Sham Density Functional Theory (DFT), approximated to second order (ACKS2): it can now be defined with any underlying variational theory (next to KS-DFT) and it can include atomic multipoles and off-center basis functions. Parameters in this model are computed efficiently as expectation values of an electronic wavefunction, obviating the need for their calibration, regularization, and manual tuning. In the limit of a complete density and potential basis set in the ACKS2 model, the linear response properties of the underlying theory for a given molecular geometry are reproduced exactly. A numerical validation with a test set of 110 molecules shows that very accurate models can already be obtained with fluctuating charges and dipoles. These features greatly facilitate the development of polarizable force fields.

  13. An Accurate and Dynamic Computer Graphics Muscle Model

    NASA Technical Reports Server (NTRS)

    Levine, David Asher

    1997-01-01

    A computer based musculo-skeletal model was developed at the University in the departments of Mechanical and Biomedical Engineering. This model accurately represents human shoulder kinematics. The result of this model is the graphical display of bones moving through an appropriate range of motion based on inputs of EMGs and external forces. The need existed to incorporate a geometric muscle model in the larger musculo-skeletal model. Previous muscle models did not accurately represent muscle geometries, nor did they account for the kinematics of tendons. This thesis covers the creation of a new muscle model for use in the above musculo-skeletal model. This muscle model was based on anatomical data from the Visible Human Project (VHP) cadaver study. Two-dimensional digital images from the VHP were analyzed and reconstructed to recreate the three-dimensional muscle geometries. The recreated geometries were smoothed, reduced, and sliced to form data files defining the surfaces of each muscle. The muscle modeling function opened these files during run-time and recreated the muscle surface. The modeling function applied constant volume limitations to the muscle and constant geometry limitations to the tendons.

  14. Automated Development of Accurate Algorithms and Efficient Codes for Computational Aeroacoustics

    NASA Technical Reports Server (NTRS)

    Goodrich, John W.; Dyson, Rodger W.

    1999-01-01

    The simulation of sound generation and propagation in three space dimensions with realistic aircraft components is a very large time dependent computation with fine details. Simulations in open domains with embedded objects require accurate and robust algorithms for propagation, for artificial inflow and outflow boundaries, and for the definition of geometrically complex objects. The development, implementation, and validation of methods for solving these demanding problems is being done to support the NASA pillar goals for reducing aircraft noise levels. Our goal is to provide algorithms which are sufficiently accurate and efficient to produce usable results rapidly enough to allow design engineers to study the effects on sound levels of design changes in propulsion systems, and in the integration of propulsion systems with airframes. There is a lack of design tools for these purposes at this time. Our technical approach to this problem combines the development of new, algorithms with the use of Mathematica and Unix utilities to automate the algorithm development, code implementation, and validation. We use explicit methods to ensure effective implementation by domain decomposition for SPMD parallel computing. There are several orders of magnitude difference in the computational efficiencies of the algorithms which we have considered. We currently have new artificial inflow and outflow boundary conditions that are stable, accurate, and unobtrusive, with implementations that match the accuracy and efficiency of the propagation methods. The artificial numerical boundary treatments have been proven to have solutions which converge to the full open domain problems, so that the error from the boundary treatments can be driven as low as is required. The purpose of this paper is to briefly present a method for developing highly accurate algorithms for computational aeroacoustics, the use of computer automation in this process, and a brief survey of the algorithms that

  15. Differential equation based method for accurate approximations in optimization

    NASA Technical Reports Server (NTRS)

    Pritchard, Jocelyn I.; Adelman, Howard M.

    1990-01-01

    A method to efficiently and accurately approximate the effect of design changes on structural response is described. The key to this method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in most cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacements are used to approximate bending stresses.

  16. Accurate compressed look up table method for CGH in 3D holographic display.

    PubMed

    Gao, Chuan; Liu, Juan; Li, Xin; Xue, Gaolei; Jia, Jia; Wang, Yongtian

    2015-12-28

    Computer generated hologram (CGH) should be obtained with high accuracy and high speed in 3D holographic display, and most researches focus on the high speed. In this paper, a simple and effective computation method for CGH is proposed based on Fresnel diffraction theory and look up table. Numerical simulations and optical experiments are performed to demonstrate its feasibility. The proposed method can obtain more accurate reconstructed images with lower memory usage compared with split look up table method and compressed look up table method without sacrificing the computational speed in holograms generation, so it is called accurate compressed look up table method (AC-LUT). It is believed that AC-LUT method is an effective method to calculate the CGH of 3D objects for real-time 3D holographic display where the huge information data is required, and it could provide fast and accurate digital transmission in various dynamic optical fields in the future.

  17. Accurate compressed look up table method for CGH in 3D holographic display.

    PubMed

    Gao, Chuan; Liu, Juan; Li, Xin; Xue, Gaolei; Jia, Jia; Wang, Yongtian

    2015-12-28

    Computer generated hologram (CGH) should be obtained with high accuracy and high speed in 3D holographic display, and most researches focus on the high speed. In this paper, a simple and effective computation method for CGH is proposed based on Fresnel diffraction theory and look up table. Numerical simulations and optical experiments are performed to demonstrate its feasibility. The proposed method can obtain more accurate reconstructed images with lower memory usage compared with split look up table method and compressed look up table method without sacrificing the computational speed in holograms generation, so it is called accurate compressed look up table method (AC-LUT). It is believed that AC-LUT method is an effective method to calculate the CGH of 3D objects for real-time 3D holographic display where the huge information data is required, and it could provide fast and accurate digital transmission in various dynamic optical fields in the future. PMID:26831987

  18. A Simple and Accurate Method for Measuring Enzyme Activity.

    ERIC Educational Resources Information Center

    Yip, Din-Yan

    1997-01-01

    Presents methods commonly used for investigating enzyme activity using catalase and presents a new method for measuring catalase activity that is more reliable and accurate. Provides results that are readily reproduced and quantified. Can also be used for investigations of enzyme properties such as the effects of temperature, pH, inhibitors,…

  19. A fast and accurate method for echocardiography strain rate imaging

    NASA Astrophysics Data System (ADS)

    Tavakoli, Vahid; Sahba, Nima; Hajebi, Nima; Nambakhsh, Mohammad Saleh

    2009-02-01

    Recently Strain and strain rate imaging have proved their superiority with respect to classical motion estimation methods in myocardial evaluation as a novel technique for quantitative analysis of myocardial function. Here in this paper, we propose a novel strain rate imaging algorithm using a new optical flow technique which is more rapid and accurate than the previous correlation-based methods. The new method presumes a spatiotemporal constancy of intensity and Magnitude of the image. Moreover the method makes use of the spline moment in a multiresolution approach. Moreover cardiac central point is obtained using a combination of center of mass and endocardial tracking. It is proved that the proposed method helps overcome the intensity variations of ultrasound texture while preserving the ability of motion estimation technique for different motions and orientations. Evaluation is performed on simulated, phantom (a contractile rubber balloon) and real sequences and proves that this technique is more accurate and faster than the previous methods.

  20. Fast and accurate computation of system matrix for area integral model-based algebraic reconstruction technique

    NASA Astrophysics Data System (ADS)

    Zhang, Shunli; Zhang, Dinghua; Gong, Hao; Ghasemalizadeh, Omid; Wang, Ge; Cao, Guohua

    2014-11-01

    Iterative algorithms, such as the algebraic reconstruction technique (ART), are popular for image reconstruction. For iterative reconstruction, the area integral model (AIM) is more accurate for better reconstruction quality than the line integral model (LIM). However, the computation of the system matrix for AIM is more complex and time-consuming than that for LIM. Here, we propose a fast and accurate method to compute the system matrix for AIM. First, we calculate the intersection of each boundary line of a narrow fan-beam with pixels in a recursive and efficient manner. Then, by grouping the beam-pixel intersection area into six types according to the slopes of the two boundary lines, we analytically compute the intersection area of the narrow fan-beam with the pixels in a simple algebraic fashion. Overall, experimental results show that our method is about three times faster than the Siddon algorithm and about two times faster than the distance-driven model (DDM) in computation of the system matrix. The reconstruction speed of our AIM-based ART is also faster than the LIM-based ART that uses the Siddon algorithm and DDM-based ART, for one iteration. The fast reconstruction speed of our method was accomplished without compromising the image quality.

  1. Quantifying Accurate Calorie Estimation Using the "Think Aloud" Method

    ERIC Educational Resources Information Center

    Holmstrup, Michael E.; Stearns-Bruening, Kay; Rozelle, Jeffrey

    2013-01-01

    Objective: Clients often have limited time in a nutrition education setting. An improved understanding of the strategies used to accurately estimate calories may help to identify areas of focused instruction to improve nutrition knowledge. Methods: A "Think Aloud" exercise was recorded during the estimation of calories in a standard dinner meal…

  2. An accurate method for two-point boundary value problems

    NASA Technical Reports Server (NTRS)

    Walker, J. D. A.; Weigand, G. G.

    1979-01-01

    A second-order method for solving two-point boundary value problems on a uniform mesh is presented where the local truncation error is obtained for use with the deferred correction process. In this simple finite difference method the tridiagonal nature of the classical method is preserved but the magnitude of each term in the truncation error is reduced by a factor of two. The method is applied to a number of linear and nonlinear problems and it is shown to produce more accurate results than either the classical method or the technique proposed by Keller (1969).

  3. Differential equation based method for accurate approximations in optimization

    NASA Technical Reports Server (NTRS)

    Pritchard, Jocelyn I.; Adelman, Howard M.

    1990-01-01

    This paper describes a method to efficiently and accurately approximate the effect of design changes on structural response. The key to this new method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in msot cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacement are used to approximate bending stresses.

  4. Accurate upwind-monotone (nonoscillatory) methods for conservation laws

    NASA Technical Reports Server (NTRS)

    Huynh, Hung T.

    1992-01-01

    The well known MUSCL scheme of Van Leer is constructed using a piecewise linear approximation. The MUSCL scheme is second order accurate at the smooth part of the solution except at extrema where the accuracy degenerates to first order due to the monotonicity constraint. To construct accurate schemes which are free from oscillations, the author introduces the concept of upwind monotonicity. Several classes of schemes, which are upwind monotone and of uniform second or third order accuracy are then presented. Results for advection with constant speed are shown. It is also shown that the new scheme compares favorably with state of the art methods.

  5. Accurate Method for Determining Adhesion of Cantilever Beams

    SciTech Connect

    Michalske, T.A.; de Boer, M.P.

    1999-01-08

    Using surface micromachined samples, we demonstrate the accurate measurement of cantilever beam adhesion by using test structures which are adhered over long attachment lengths. We show that this configuration has a deep energy well, such that a fracture equilibrium is easily reached. When compared to the commonly used method of determining the shortest attached beam, the present method is much less sensitive to variations in surface topography or to details of capillary drying.

  6. Accurate time propagation method for the coupled Maxwell and Kohn-Sham equations

    NASA Astrophysics Data System (ADS)

    Li, Yonghui; He, Shenglai; Russakoff, Arthur; Varga, Kálmán

    2016-08-01

    An accurate method for time propagation of the coupled Maxwell and time-dependent Kohn-Sham (TDKS) equation is presented. The new approach uses a simultaneous fourth-order Runge-Kutta-based propagation of the vector potential and the Kohn-Sham orbitals. The approach is compared to the conventional fourth-order Taylor propagation and predictor-corrector methods. The calculations show several computational and numerical advantages, including higher computational performance, greater stability, better accuracy, and faster convergence.

  7. Accurate time propagation method for the coupled Maxwell and Kohn-Sham equations.

    PubMed

    Li, Yonghui; He, Shenglai; Russakoff, Arthur; Varga, Kálmán

    2016-08-01

    An accurate method for time propagation of the coupled Maxwell and time-dependent Kohn-Sham (TDKS) equation is presented. The new approach uses a simultaneous fourth-order Runge-Kutta-based propagation of the vector potential and the Kohn-Sham orbitals. The approach is compared to the conventional fourth-order Taylor propagation and predictor-corrector methods. The calculations show several computational and numerical advantages, including higher computational performance, greater stability, better accuracy, and faster convergence. PMID:27627419

  8. Method for Accurately Calibrating a Spectrometer Using Broadband Light

    NASA Technical Reports Server (NTRS)

    Simmons, Stephen; Youngquist, Robert

    2011-01-01

    A novel method has been developed for performing very fine calibration of a spectrometer. This process is particularly useful for modern miniature charge-coupled device (CCD) spectrometers where a typical factory wavelength calibration has been performed and a finer, more accurate calibration is desired. Typically, the factory calibration is done with a spectral line source that generates light at known wavelengths, allowing specific pixels in the CCD array to be assigned wavelength values. This method is good to about 1 nm across the spectrometer s wavelength range. This new method appears to be accurate to about 0.1 nm, a factor of ten improvement. White light is passed through an unbalanced Michelson interferometer, producing an optical signal with significant spectral variation. A simple theory can be developed to describe this spectral pattern, so by comparing the actual spectrometer output against this predicted pattern, errors in the wavelength assignment made by the spectrometer can be determined.

  9. Method and apparatus for accurately manipulating an object during microelectrophoresis

    DOEpatents

    Parvin, B.A.; Maestre, M.F.; Fish, R.H.; Johnston, W.E.

    1997-09-23

    An apparatus using electrophoresis provides accurate manipulation of an object on a microscope stage for further manipulations and reactions. The present invention also provides an inexpensive and easily accessible means to move an object without damage to the object. A plurality of electrodes are coupled to the stage in an array whereby the electrode array allows for distinct manipulations of the electric field for accurate manipulations of the object. There is an electrode array control coupled to the plurality of electrodes for manipulating the electric field. In an alternative embodiment, a chamber is provided on the stage to hold the object. The plurality of electrodes are positioned in the chamber, and the chamber is filled with fluid. The system can be automated using visual servoing, which manipulates the control parameters, i.e., x, y stage, applying the field, etc., after extracting the significant features directly from image data. Visual servoing includes an imaging device and computer system to determine the location of the object. A second stage having a plurality of tubes positioned on top of the second stage, can be accurately positioned by visual servoing so that one end of one of the plurality of tubes surrounds at least part of the object on the first stage. 11 figs.

  10. Method and apparatus for accurately manipulating an object during microelectrophoresis

    DOEpatents

    Parvin, Bahram A.; Maestre, Marcos F.; Fish, Richard H.; Johnston, William E.

    1997-01-01

    An apparatus using electrophoresis provides accurate manipulation of an object on a microscope stage for further manipulations add reactions. The present invention also provides an inexpensive and easily accessible means to move an object without damage to the object. A plurality of electrodes are coupled to the stage in an array whereby the electrode array allows for distinct manipulations of the electric field for accurate manipulations of the object. There is an electrode array control coupled to the plurality of electrodes for manipulating the electric field. In an alternative embodiment, a chamber is provided on the stage to hold the object. The plurality of electrodes are positioned in the chamber, and the chamber is filled with fluid. The system can be automated using visual servoing, which manipulates the control parameters, i.e., x, y stage, applying the field, etc., after extracting the significant features directly from image data. Visual servoing includes an imaging device and computer system to determine the location of the object. A second stage having a plurality of tubes positioned on top of the second stage, can be accurately positioned by visual servoing so that one end of one of the plurality of tubes surrounds at least part of the object on the first stage.

  11. BASIC: A Simple and Accurate Modular DNA Assembly Method.

    PubMed

    Storch, Marko; Casini, Arturo; Mackrow, Ben; Ellis, Tom; Baldwin, Geoff S

    2017-01-01

    Biopart Assembly Standard for Idempotent Cloning (BASIC) is a simple, accurate, and robust DNA assembly method. The method is based on linker-mediated DNA assembly and provides highly accurate DNA assembly with 99 % correct assemblies for four parts and 90 % correct assemblies for seven parts [1]. The BASIC standard defines a single entry vector for all parts flanked by the same prefix and suffix sequences and its idempotent nature means that the assembled construct is returned in the same format. Once a part has been adapted into the BASIC format it can be placed at any position within a BASIC assembly without the need for reformatting. This allows laboratories to grow comprehensive and universal part libraries and to share them efficiently. The modularity within the BASIC framework is further extended by the possibility of encoding ribosomal binding sites (RBS) and peptide linker sequences directly on the linkers used for assembly. This makes BASIC a highly versatile library construction method for combinatorial part assembly including the construction of promoter, RBS, gene variant, and protein-tag libraries. In comparison with other DNA assembly standards and methods, BASIC offers a simple robust protocol; it relies on a single entry vector, provides for easy hierarchical assembly, and is highly accurate for up to seven parts per assembly round [2]. PMID:27671933

  12. BASIC: A Simple and Accurate Modular DNA Assembly Method.

    PubMed

    Storch, Marko; Casini, Arturo; Mackrow, Ben; Ellis, Tom; Baldwin, Geoff S

    2017-01-01

    Biopart Assembly Standard for Idempotent Cloning (BASIC) is a simple, accurate, and robust DNA assembly method. The method is based on linker-mediated DNA assembly and provides highly accurate DNA assembly with 99 % correct assemblies for four parts and 90 % correct assemblies for seven parts [1]. The BASIC standard defines a single entry vector for all parts flanked by the same prefix and suffix sequences and its idempotent nature means that the assembled construct is returned in the same format. Once a part has been adapted into the BASIC format it can be placed at any position within a BASIC assembly without the need for reformatting. This allows laboratories to grow comprehensive and universal part libraries and to share them efficiently. The modularity within the BASIC framework is further extended by the possibility of encoding ribosomal binding sites (RBS) and peptide linker sequences directly on the linkers used for assembly. This makes BASIC a highly versatile library construction method for combinatorial part assembly including the construction of promoter, RBS, gene variant, and protein-tag libraries. In comparison with other DNA assembly standards and methods, BASIC offers a simple robust protocol; it relies on a single entry vector, provides for easy hierarchical assembly, and is highly accurate for up to seven parts per assembly round [2].

  13. Time accurate application of the MacCormack 2-4 scheme on massively parallel computers

    NASA Technical Reports Server (NTRS)

    Hudson, Dale A.; Long, Lyle N.

    1995-01-01

    Many recent computational efforts in turbulence and acoustics research have used higher order numerical algorithms. One popular method has been the explicit MacCormack 2-4 scheme. The MacCormack 2-4 scheme is second order accurate in time and fourth order accurate in space, and is stable for CFL's below 2/3. Current research has shown that the method can give accurate results but does exhibit significant Gibbs phenomena at sharp discontinuities. The impact of adding Jameson type second, third, and fourth order artificial viscosity was examined here. Category 2 problems, the nonlinear traveling wave and the Riemann problem, were computed using a CFL number of 0.25. This research has found that dispersion errors can be significantly reduced or nearly eliminated by using a combination of second and third order terms in the damping. Use of second and fourth order terms reduced the magnitude of dispersion errors but not as effectively as the second and third order combination. The program was coded using Thinking Machine's CM Fortran, a variant of Fortran 90/High Performance Fortran, and was executed on a 2K CM-200. Simple extrapolation boundary conditions were used for both problems.

  14. Videometric terminal guidance method and system for UAV accurate landing

    NASA Astrophysics Data System (ADS)

    Zhou, Xiang; Lei, Zhihui; Yu, Qifeng; Zhang, Hongliang; Shang, Yang; Du, Jing; Gui, Yang; Guo, Pengyu

    2012-06-01

    We present a videometric method and system to implement terminal guidance for Unmanned Aerial Vehicle(UAV) accurate landing. In the videometric system, two calibrated cameras attached to the ground are used, and a calibration method in which at least 5 control points are applied is developed to calibrate the inner and exterior parameters of the cameras. Cameras with 850nm spectral filter are used to recognize a 850nm LED target fixed on the UAV which can highlight itself in images with complicated background. NNLOG (normalized negative laplacian of gaussian) operator is developed for automatic target detection and tracking. Finally, 3-D position of the UAV with high accuracy can be calculated and transfered to control system to direct UAV accurate landing. The videometric system can work in the rate of 50Hz. Many real flight and static accuracy experiments demonstrate the correctness and veracity of the method proposed in this paper, and they also indicate the reliability and robustness of the system proposed in this paper. The static accuracy experiment results show that the deviation is less-than 10cm when target is far from the cameras and lessthan 2cm in 100m region. The real flight experiment results show that the deviation from DGPS is less-than 20cm. The system implement in this paper won the first prize in the AVIC Cup-International UAV Innovation Grand Prix, and it is the only one that achieved UAV accurate landing without GPS or DGPS.

  15. Accurate method of modeling cluster scaling relations in modified gravity

    NASA Astrophysics Data System (ADS)

    He, Jian-hua; Li, Baojiu

    2016-06-01

    We propose a new method to model cluster scaling relations in modified gravity. Using a suite of nonradiative hydrodynamical simulations, we show that the scaling relations of accumulated gas quantities, such as the Sunyaev-Zel'dovich effect (Compton-y parameter) and the x-ray Compton-y parameter, can be accurately predicted using the known results in the Λ CDM model with a precision of ˜3 % . This method provides a reliable way to analyze the gas physics in modified gravity using the less demanding and much more efficient pure cold dark matter simulations. Our results therefore have important theoretical and practical implications in constraining gravity using cluster surveys.

  16. CoMOGrad and PHOG: From Computer Vision to Fast and Accurate Protein Tertiary Structure Retrieval

    PubMed Central

    Karim, Rezaul; Aziz, Mohd. Momin Al; Shatabda, Swakkhar; Rahman, M. Sohel; Mia, Md. Abul Kashem; Zaman, Farhana; Rakin, Salman

    2015-01-01

    The number of entries in a structural database of proteins is increasing day by day. Methods for retrieving protein tertiary structures from such a large database have turn out to be the key to comparative analysis of structures that plays an important role to understand proteins and their functions. In this paper, we present fast and accurate methods for the retrieval of proteins having tertiary structures similar to a query protein from a large database. Our proposed methods borrow ideas from the field of computer vision. The speed and accuracy of our methods come from the two newly introduced features- the co-occurrence matrix of the oriented gradient and pyramid histogram of oriented gradient- and the use of Euclidean distance as the distance measure. Experimental results clearly indicate the superiority of our approach in both running time and accuracy. Our method is readily available for use from this website: http://research.buet.ac.bd:8080/Comograd/. PMID:26293226

  17. Methods for accurate homology modeling by global optimization.

    PubMed

    Joo, Keehyoung; Lee, Jinwoo; Lee, Jooyoung

    2012-01-01

    High accuracy protein modeling from its sequence information is an important step toward revealing the sequence-structure-function relationship of proteins and nowadays it becomes increasingly more useful for practical purposes such as in drug discovery and in protein design. We have developed a protocol for protein structure prediction that can generate highly accurate protein models in terms of backbone structure, side-chain orientation, hydrogen bonding, and binding sites of ligands. To obtain accurate protein models, we have combined a powerful global optimization method with traditional homology modeling procedures such as multiple sequence alignment, chain building, and side-chain remodeling. We have built a series of specific score functions for these steps, and optimized them by utilizing conformational space annealing, which is one of the most successful combinatorial optimization algorithms currently available.

  18. Fast Monte Carlo Electron-Photon Transport Method and Application in Accurate Radiotherapy

    NASA Astrophysics Data System (ADS)

    Hao, Lijuan; Sun, Guangyao; Zheng, Huaqing; Song, Jing; Chen, Zhenping; Li, Gui

    2014-06-01

    Monte Carlo (MC) method is the most accurate computational method for dose calculation, but its wide application on clinical accurate radiotherapy is hindered due to its poor speed of converging and long computation time. In the MC dose calculation research, the main task is to speed up computation while high precision is maintained. The purpose of this paper is to enhance the calculation speed of MC method for electron-photon transport with high precision and ultimately to reduce the accurate radiotherapy dose calculation time based on normal computer to the level of several hours, which meets the requirement of clinical dose verification. Based on the existing Super Monte Carlo Simulation Program (SuperMC), developed by FDS Team, a fast MC method for electron-photon coupled transport was presented with focus on two aspects: firstly, through simplifying and optimizing the physical model of the electron-photon transport, the calculation speed was increased with slightly reduction of calculation accuracy; secondly, using a variety of MC calculation acceleration methods, for example, taking use of obtained information in previous calculations to avoid repeat simulation of particles with identical history; applying proper variance reduction techniques to accelerate MC method convergence rate, etc. The fast MC method was tested by a lot of simple physical models and clinical cases included nasopharyngeal carcinoma, peripheral lung tumor, cervical carcinoma, etc. The result shows that the fast MC method for electron-photon transport was fast enough to meet the requirement of clinical accurate radiotherapy dose verification. Later, the method will be applied to the Accurate/Advanced Radiation Therapy System ARTS as a MC dose verification module.

  19. Accurate photometric redshift probability density estimation - method comparison and application

    NASA Astrophysics Data System (ADS)

    Rau, Markus Michael; Seitz, Stella; Brimioulle, Fabrice; Frank, Eibe; Friedrich, Oliver; Gruen, Daniel; Hoyle, Ben

    2015-10-01

    We introduce an ordinal classification algorithm for photometric redshift estimation, which significantly improves the reconstruction of photometric redshift probability density functions (PDFs) for individual galaxies and galaxy samples. As a use case we apply our method to CFHTLS galaxies. The ordinal classification algorithm treats distinct redshift bins as ordered values, which improves the quality of photometric redshift PDFs, compared with non-ordinal classification architectures. We also propose a new single value point estimate of the galaxy redshift, which can be used to estimate the full redshift PDF of a galaxy sample. This method is competitive in terms of accuracy with contemporary algorithms, which stack the full redshift PDFs of all galaxies in the sample, but requires orders of magnitude less storage space. The methods described in this paper greatly improve the log-likelihood of individual object redshift PDFs, when compared with a popular neural network code (ANNZ). In our use case, this improvement reaches 50 per cent for high-redshift objects (z ≥ 0.75). We show that using these more accurate photometric redshift PDFs will lead to a reduction in the systematic biases by up to a factor of 4, when compared with less accurate PDFs obtained from commonly used methods. The cosmological analyses we examine and find improvement upon are the following: gravitational lensing cluster mass estimates, modelling of angular correlation functions and modelling of cosmic shear correlation functions.

  20. Procedure for computer-controlled milling of accurate surfaces of revolution for millimeter and far-infrared mirrors

    NASA Technical Reports Server (NTRS)

    Emmons, Louisa; De Zafra, Robert

    1991-01-01

    A simple method for milling accurate off-axis parabolic mirrors with a computer-controlled milling machine is discussed. For machines with a built-in circle-cutting routine, an exact paraboloid can be milled with few computer commands and without the use of the spherical or linear approximations. The proposed method can be adapted easily to cut off-axis sections of elliptical or spherical mirrors.

  1. Computational Methods for Crashworthiness

    NASA Technical Reports Server (NTRS)

    Noor, Ahmed K. (Compiler); Carden, Huey D. (Compiler)

    1993-01-01

    Presentations and discussions from the joint UVA/NASA Workshop on Computational Methods for Crashworthiness held at Langley Research Center on 2-3 Sep. 1992 are included. The presentations addressed activities in the area of impact dynamics. Workshop attendees represented NASA, the Army and Air Force, the Lawrence Livermore and Sandia National Laboratories, the aircraft and automotive industries, and academia. The workshop objectives were to assess the state-of-technology in the numerical simulation of crash and to provide guidelines for future research.

  2. A method for accurate temperature measurement using infrared thermal camera.

    PubMed

    Tokunaga, Tomoharu; Narushima, Takashi; Yonezawa, Tetsu; Sudo, Takayuki; Okubo, Shuichi; Komatsubara, Shigeyuki; Sasaki, Katsuhiro; Yamamoto, Takahisa

    2012-08-01

    The temperature distribution on a centre-holed thin foil of molybdenum, used as a sample and heated using a sample-heating holder for electron microscopy, was measured using an infrared thermal camera. The temperature on the heated foil area located near the heating stage of the heating holder is almost equal to the temperature on the heating stage. However, during the measurement of the temperature at the edge of the hole of the foil located farthest from the heating stage, a drop in temperature should be taken into consideration; however, so far, no method has been developed to locally measure the temperature distribution on the heated sample. In this study, a method for the accurate measurement of temperature distribution on heated samples for electron microscopy is discussed.

  3. Accurate finite difference methods for time-harmonic wave propagation

    NASA Technical Reports Server (NTRS)

    Harari, Isaac; Turkel, Eli

    1994-01-01

    Finite difference methods for solving problems of time-harmonic acoustics are developed and analyzed. Multidimensional inhomogeneous problems with variable, possibly discontinuous, coefficients are considered, accounting for the effects of employing nonuniform grids. A weighted-average representation is less sensitive to transition in wave resolution (due to variable wave numbers or nonuniform grids) than the standard pointwise representation. Further enhancement in method performance is obtained by basing the stencils on generalizations of Pade approximation, or generalized definitions of the derivative, reducing spurious dispersion, anisotropy and reflection, and by improving the representation of source terms. The resulting schemes have fourth-order accurate local truncation error on uniform grids and third order in the nonuniform case. Guidelines for discretization pertaining to grid orientation and resolution are presented.

  4. A new approach to constructing efficient stiffly accurate EPIRK methods

    NASA Astrophysics Data System (ADS)

    Rainwater, G.; Tokman, M.

    2016-10-01

    The structural flexibility of the exponential propagation iterative methods of Runge-Kutta type (EPIRK) enables construction of particularly efficient exponential time integrators. While the EPIRK methods have been shown to perform well on stiff problems, all of the schemes proposed up to now have been derived using classical order conditions. In this paper we extend the stiff order conditions and the convergence theory developed for the exponential Rosenbrock methods to the EPIRK integrators. We derive stiff order conditions for the EPIRK methods and develop algorithms to solve them to obtain specific schemes. Moreover, we propose a new approach to constructing particularly efficient EPIRK integrators that are optimized to work with an adaptive Krylov algorithm. We use a set of numerical examples to illustrate the computational advantages that the newly constructed EPIRK methods offer compared to previously proposed exponential integrators.

  5. An accurate Fortran code for computing hydrogenic continuum wave functions at a wide range of parameters

    NASA Astrophysics Data System (ADS)

    Peng, Liang-You; Gong, Qihuang

    2010-12-01

    The accurate computations of hydrogenic continuum wave functions are very important in many branches of physics such as electron-atom collisions, cold atom physics, and atomic ionization in strong laser fields, etc. Although there already exist various algorithms and codes, most of them are only reliable in a certain ranges of parameters. In some practical applications, accurate continuum wave functions need to be calculated at extremely low energies, large radial distances and/or large angular momentum number. Here we provide such a code, which can generate accurate hydrogenic continuum wave functions and corresponding Coulomb phase shifts at a wide range of parameters. Without any essential restrict to angular momentum number, the present code is able to give reliable results at the electron energy range [10,10] eV for radial distances of [10,10] a.u. We also find the present code is very efficient, which should find numerous applications in many fields such as strong field physics. Program summaryProgram title: HContinuumGautchi Catalogue identifier: AEHD_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHD_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1233 No. of bytes in distributed program, including test data, etc.: 7405 Distribution format: tar.gz Programming language: Fortran90 in fixed format Computer: AMD Processors Operating system: Linux RAM: 20 MBytes Classification: 2.7, 4.5 Nature of problem: The accurate computation of atomic continuum wave functions is very important in many research fields such as strong field physics and cold atom physics. Although there have already existed various algorithms and codes, most of them can only be applicable and reliable in a certain range of parameters. We present here an accurate FORTRAN program for

  6. An Accurate Projector Calibration Method Based on Polynomial Distortion Representation

    PubMed Central

    Liu, Miao; Sun, Changku; Huang, Shujun; Zhang, Zonghua

    2015-01-01

    In structure light measurement systems or 3D printing systems, the errors caused by optical distortion of a digital projector always affect the precision performance and cannot be ignored. Existing methods to calibrate the projection distortion rely on calibration plate and photogrammetry, so the calibration performance is largely affected by the quality of the plate and the imaging system. This paper proposes a new projector calibration approach that makes use of photodiodes to directly detect the light emitted from a digital projector. By analyzing the output sequence of the photoelectric module, the pixel coordinates can be accurately obtained by the curve fitting method. A polynomial distortion representation is employed to reduce the residuals of the traditional distortion representation model. Experimental results and performance evaluation show that the proposed calibration method is able to avoid most of the disadvantages in traditional methods and achieves a higher accuracy. This proposed method is also practically applicable to evaluate the geometric optical performance of other optical projection system. PMID:26492247

  7. Equilibrium gas flow computations. I - Accurate and efficient calculation of equilibrium gas properties

    NASA Technical Reports Server (NTRS)

    Liu, Yen; Vinokur, Marcel

    1989-01-01

    This paper treats the accurate and efficient calculation of thermodynamic properties of arbitrary gas mixtures for equilibrium flow computations. New improvements in the Stupochenko-Jaffe model for the calculation of thermodynamic properties of diatomic molecules are presented. A unified formulation of equilibrium calculations for gas mixtures in terms of irreversible entropy is given. Using a highly accurate thermo-chemical data base, a new, efficient and vectorizable search algorithm is used to construct piecewise interpolation procedures with generate accurate thermodynamic variable and their derivatives required by modern computational algorithms. Results are presented for equilibrium air, and compared with those given by the Srinivasan program.

  8. The chain collocation method: A spectrally accurate calculus of forms

    NASA Astrophysics Data System (ADS)

    Rufat, Dzhelil; Mason, Gemma; Mullen, Patrick; Desbrun, Mathieu

    2014-01-01

    Preserving in the discrete realm the underlying geometric, topological, and algebraic structures at stake in partial differential equations has proven to be a fruitful guiding principle for numerical methods in a variety of fields such as elasticity, electromagnetism, or fluid mechanics. However, structure-preserving methods have traditionally used spaces of piecewise polynomial basis functions for differential forms. Yet, in many problems where solutions are smoothly varying in space, a spectral numerical treatment is called for. In an effort to provide structure-preserving numerical tools with spectral accuracy on logically rectangular grids over periodic or bounded domains, we present a spectral extension of the discrete exterior calculus (DEC), with resulting computational tools extending well-known collocation-based spectral methods. Its efficient implementation using fast Fourier transforms is provided as well.

  9. Accurate measurement method for tube's endpoints based on machine vision

    NASA Astrophysics Data System (ADS)

    Liu, Shaoli; Jin, Peng; Liu, Jianhua; Wang, Xiao; Sun, Peng

    2016-08-01

    Tubes are used widely in aerospace vehicles, and their accurate assembly can directly affect the assembling reliability and the quality of products. It is important to measure the processed tube's endpoints and then fix any geometric errors correspondingly. However, the traditional tube inspection method is time-consuming and complex operations. Therefore, a new measurement method for a tube's endpoints based on machine vision is proposed. First, reflected light on tube's surface can be removed by using photometric linearization. Then, based on the optimization model for the tube's endpoint measurements and the principle of stereo matching, the global coordinates and the relative distance of the tube's endpoint are obtained. To confirm the feasibility, 11 tubes are processed to remove the reflected light and then the endpoint's positions of tubes are measured. The experiment results show that the measurement repeatability accuracy is 0.167 mm, and the absolute accuracy is 0.328 mm. The measurement takes less than 1 min. The proposed method based on machine vision can measure the tube's endpoints without any surface treatment or any tools and can realize on line measurement.

  10. New simple method for fast and accurate measurement of volumes

    NASA Astrophysics Data System (ADS)

    Frattolillo, Antonio

    2006-04-01

    A new simple method is presented, which allows us to measure in just a few minutes but with reasonable accuracy (less than 1%) the volume confined inside a generic enclosure, regardless of the complexity of its shape. The technique proposed also allows us to measure the volume of any portion of a complex manifold, including, for instance, pipes and pipe fittings, valves, gauge heads, and so on, without disassembling the manifold at all. To this purpose an airtight variable volume is used, whose volume adjustment can be precisely measured; it has an overall capacity larger than that of the unknown volume. Such a variable volume is initially filled with a suitable test gas (for instance, air) at a known pressure, as carefully measured by means of a high precision capacitive gauge. By opening a valve, the test gas is allowed to expand into the previously evacuated unknown volume. A feedback control loop reacts to the resulting finite pressure drop, thus contracting the variable volume until the pressure exactly retrieves its initial value. The overall reduction of the variable volume achieved at the end of this process gives a direct measurement of the unknown volume, and definitively gets rid of the problem of dead spaces. The method proposed actually does not require the test gas to be rigorously held at a constant temperature, thus resulting in a huge simplification as compared to complex arrangements commonly used in metrology (gas expansion method), which can grant extremely accurate measurement but requires rather expensive equipments and results in time consuming methods, being therefore impractical in most applications. A simple theoretical analysis of the thermodynamic cycle and the results of experimental tests are described, which demonstrate that, in spite of its simplicity, the method provides a measurement accuracy within 0.5%. The system requires just a few minutes to complete a single measurement, and is ready immediately at the end of the process. The

  11. The Clinical Impact of Accurate Cystine Calculi Characterization Using Dual-Energy Computed Tomography.

    PubMed

    Haley, William E; Ibrahim, El-Sayed H; Qu, Mingliang; Cernigliaro, Joseph G; Goldfarb, David S; McCollough, Cynthia H

    2015-01-01

    Dual-energy computed tomography (DECT) has recently been suggested as the imaging modality of choice for kidney stones due to its ability to provide information on stone composition. Standard postprocessing of the dual-energy images accurately identifies uric acid stones, but not other types. Cystine stones can be identified from DECT images when analyzed with advanced postprocessing. This case report describes clinical implications of accurate diagnosis of cystine stones using DECT.

  12. Creation of Anatomically Accurate Computer-Aided Design (CAD) Solid Models from Medical Images

    NASA Technical Reports Server (NTRS)

    Stewart, John E.; Graham, R. Scott; Samareh, Jamshid A.; Oberlander, Eric J.; Broaddus, William C.

    1999-01-01

    Most surgical instrumentation and implants used in the world today are designed with sophisticated Computer-Aided Design (CAD)/Computer-Aided Manufacturing (CAM) software. This software automates the mechanical development of a product from its conceptual design through manufacturing. CAD software also provides a means of manipulating solid models prior to Finite Element Modeling (FEM). Few surgical products are designed in conjunction with accurate CAD models of human anatomy because of the difficulty with which these models are created. We have developed a novel technique that creates anatomically accurate, patient specific CAD solids from medical images in a matter of minutes.

  13. Quantifying Methane Fluxes Simply and Accurately: The Tracer Dilution Method

    NASA Astrophysics Data System (ADS)

    Rella, Christopher; Crosson, Eric; Green, Roger; Hater, Gary; Dayton, Dave; Lafleur, Rick; Merrill, Ray; Tan, Sze; Thoma, Eben

    2010-05-01

    Methane is an important atmospheric constituent with a wide variety of sources, both natural and anthropogenic, including wetlands and other water bodies, permafrost, farms, landfills, and areas with significant petrochemical exploration, drilling, transport, or processing, or refining occurs. Despite its importance to the carbon cycle, its significant impact as a greenhouse gas, and its ubiquity in modern life as a source of energy, its sources and sinks in marine and terrestrial ecosystems are only poorly understood. This is largely because high quality, quantitative measurements of methane fluxes in these different environments have not been available, due both to the lack of robust field-deployable instrumentation as well as to the fact that most significant sources of methane extend over large areas (from 10's to 1,000,000's of square meters) and are heterogeneous emitters - i.e., the methane is not emitted evenly over the area in question. Quantifying the total methane emissions from such sources becomes a tremendous challenge, compounded by the fact that atmospheric transport from emission point to detection point can be highly variable. In this presentation we describe a robust, accurate, and easy-to-deploy technique called the tracer dilution method, in which a known gas (such as acetylene, nitrous oxide, or sulfur hexafluoride) is released in the same vicinity of the methane emissions. Measurements of methane and the tracer gas are then made downwind of the release point, in the so-called far-field, where the area of methane emissions cannot be distinguished from a point source (i.e., the two gas plumes are well-mixed). In this regime, the methane emissions are given by the ratio of the two measured concentrations, multiplied by the known tracer emission rate. The challenges associated with atmospheric variability and heterogeneous methane emissions are handled automatically by the transport and dispersion of the tracer. We present detailed methane flux

  14. Liquid propellant rocket engine combustion simulation with a time-accurate CFD method

    NASA Technical Reports Server (NTRS)

    Chen, Y. S.; Shang, H. M.; Liaw, Paul; Hutt, J.

    1993-01-01

    Time-accurate computational fluid dynamics (CFD) algorithms are among the basic requirements as an engineering or research tool for realistic simulations of transient combustion phenomena, such as combustion instability, transient start-up, etc., inside the rocket engine combustion chamber. A time-accurate pressure based method is employed in the FDNS code for combustion model development. This is in connection with other program development activities such as spray combustion model development and efficient finite-rate chemistry solution method implementation. In the present study, a second-order time-accurate time-marching scheme is employed. For better spatial resolutions near discontinuities (e.g., shocks, contact discontinuities), a 3rd-order accurate TVD scheme for modeling the convection terms is implemented in the FDNS code. Necessary modification to the predictor/multi-corrector solution algorithm in order to maintain time-accurate wave propagation is also investigated. Benchmark 1-D and multidimensional test cases, which include the classical shock tube wave propagation problems, resonant pipe test case, unsteady flow development of a blast tube test case, and H2/O2 rocket engine chamber combustion start-up transient simulation, etc., are investigated to validate and demonstrate the accuracy and robustness of the present numerical scheme and solution algorithm.

  15. Development of highly accurate approximate scheme for computing the charge transfer integral.

    PubMed

    Pershin, Anton; Szalay, Péter G

    2015-08-21

    The charge transfer integral is a key parameter required by various theoretical models to describe charge transport properties, e.g., in organic semiconductors. The accuracy of this important property depends on several factors, which include the level of electronic structure theory and internal simplifications of the applied formalism. The goal of this paper is to identify the performance of various approximate approaches of the latter category, while using the high level equation-of-motion coupled cluster theory for the electronic structure. The calculations have been performed on the ethylene dimer as one of the simplest model systems. By studying different spatial perturbations, it was shown that while both energy split in dimer and fragment charge difference methods are equivalent with the exact formulation for symmetrical displacements, they are less efficient when describing transfer integral along the asymmetric alteration coordinate. Since the "exact" scheme was found computationally expensive, we examine the possibility to obtain the asymmetric fluctuation of the transfer integral by a Taylor expansion along the coordinate space. By exploring the efficiency of this novel approach, we show that the Taylor expansion scheme represents an attractive alternative to the "exact" calculations due to a substantial reduction of computational costs, when a considerably large region of the potential energy surface is of interest. Moreover, we show that the Taylor expansion scheme, irrespective of the dimer symmetry, is very accurate for the entire range of geometry fluctuations that cover the space the molecule accesses at room temperature. PMID:26298117

  16. Development of highly accurate approximate scheme for computing the charge transfer integral

    SciTech Connect

    Pershin, Anton; Szalay, Péter G.

    2015-08-21

    The charge transfer integral is a key parameter required by various theoretical models to describe charge transport properties, e.g., in organic semiconductors. The accuracy of this important property depends on several factors, which include the level of electronic structure theory and internal simplifications of the applied formalism. The goal of this paper is to identify the performance of various approximate approaches of the latter category, while using the high level equation-of-motion coupled cluster theory for the electronic structure. The calculations have been performed on the ethylene dimer as one of the simplest model systems. By studying different spatial perturbations, it was shown that while both energy split in dimer and fragment charge difference methods are equivalent with the exact formulation for symmetrical displacements, they are less efficient when describing transfer integral along the asymmetric alteration coordinate. Since the “exact” scheme was found computationally expensive, we examine the possibility to obtain the asymmetric fluctuation of the transfer integral by a Taylor expansion along the coordinate space. By exploring the efficiency of this novel approach, we show that the Taylor expansion scheme represents an attractive alternative to the “exact” calculations due to a substantial reduction of computational costs, when a considerably large region of the potential energy surface is of interest. Moreover, we show that the Taylor expansion scheme, irrespective of the dimer symmetry, is very accurate for the entire range of geometry fluctuations that cover the space the molecule accesses at room temperature.

  17. Toward accurate tooth segmentation from computed tomography images using a hybrid level set model

    SciTech Connect

    Gan, Yangzhou; Zhao, Qunfei; Xia, Zeyang E-mail: jing.xiong@siat.ac.cn; Hu, Ying; Xiong, Jing E-mail: jing.xiong@siat.ac.cn; Zhang, Jianwei

    2015-01-15

    Purpose: A three-dimensional (3D) model of the teeth provides important information for orthodontic diagnosis and treatment planning. Tooth segmentation is an essential step in generating the 3D digital model from computed tomography (CT) images. The aim of this study is to develop an accurate and efficient tooth segmentation method from CT images. Methods: The 3D dental CT volumetric images are segmented slice by slice in a two-dimensional (2D) transverse plane. The 2D segmentation is composed of a manual initialization step and an automatic slice by slice segmentation step. In the manual initialization step, the user manually picks a starting slice and selects a seed point for each tooth in this slice. In the automatic slice segmentation step, a developed hybrid level set model is applied to segment tooth contours from each slice. Tooth contour propagation strategy is employed to initialize the level set function automatically. Cone beam CT (CBCT) images of two subjects were used to tune the parameters. Images of 16 additional subjects were used to validate the performance of the method. Volume overlap metrics and surface distance metrics were adopted to assess the segmentation accuracy quantitatively. The volume overlap metrics were volume difference (VD, mm{sup 3}) and Dice similarity coefficient (DSC, %). The surface distance metrics were average symmetric surface distance (ASSD, mm), RMS (root mean square) symmetric surface distance (RMSSSD, mm), and maximum symmetric surface distance (MSSD, mm). Computation time was recorded to assess the efficiency. The performance of the proposed method has been compared with two state-of-the-art methods. Results: For the tested CBCT images, the VD, DSC, ASSD, RMSSSD, and MSSD for the incisor were 38.16 ± 12.94 mm{sup 3}, 88.82 ± 2.14%, 0.29 ± 0.03 mm, 0.32 ± 0.08 mm, and 1.25 ± 0.58 mm, respectively; the VD, DSC, ASSD, RMSSSD, and MSSD for the canine were 49.12 ± 9.33 mm{sup 3}, 91.57 ± 0.82%, 0.27 ± 0.02 mm, 0

  18. Computer Series, 101: Accurate Equations of State in Computational Chemistry Projects.

    ERIC Educational Resources Information Center

    Albee, David; Jones, Edward

    1989-01-01

    Discusses the use of computers in chemistry courses at the United States Military Academy. Provides two examples of computer projects: (1) equations of state, and (2) solving for molar volume. Presents BASIC and PASCAL listings for the second project. Lists 10 applications for physical chemistry. (MVL)

  19. A fast and accurate method to predict 2D and 3D aerodynamic boundary layer flows

    NASA Astrophysics Data System (ADS)

    Bijleveld, H. A.; Veldman, A. E. P.

    2014-12-01

    A quasi-simultaneous interaction method is applied to predict 2D and 3D aerodynamic flows. This method is suitable for offshore wind turbine design software as it is a very accurate and computationally reasonably cheap method. This study shows the results for a NACA 0012 airfoil. The two applied solvers converge to the experimental values when the grid is refined. We also show that in separation the eigenvalues remain positive thus avoiding the Goldstein singularity at separation. In 3D we show a flow over a dent in which separation occurs. A rotating flat plat is used to show the applicability of the method for rotating flows. The shown capabilities of the method indicate that the quasi-simultaneous interaction method is suitable for design methods for offshore wind turbine blades.

  20. Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces.

    PubMed

    Fortenberry, Ryan C; Huang, Xinchuan; Schwenke, David W; Lee, Timothy J

    2014-02-01

    In this work, computational procedures are employed to compute the rotational and rovibrational spectra and line lists for H2O, CO2, and SO2. Building on the established use of quartic force fields, MP2 and CCSD(T) Dipole Moment Surfaces (DMSs) are computed for each system of study in order to produce line intensities as well as the transition energies. The computed results exhibit a clear correlation to reference data available in the HITRAN database. Additionally, even though CCSD(T) DMSs produce more accurate intensities as compared to experiment, the use of MP2 DMSs results in reliable line lists that are still comparable to experiment. The use of the less computationally costly MP2 method is beneficial in the study of larger systems where use of CCSD(T) would be more costly. PMID:23692860

  1. Effectiveness of computational methods in haplotype prediction.

    PubMed

    Xu, Chun-Fang; Lewis, Karen; Cantone, Kathryn L; Khan, Parveen; Donnelly, Christine; White, Nicola; Crocker, Nikki; Boyd, Pete R; Zaykin, Dmitri V; Purvis, Ian J

    2002-02-01

    Haplotype analysis has been used for narrowing down the location of disease-susceptibility genes and for investigating many population processes. Computational algorithms have been developed to estimate haplotype frequencies and to predict haplotype phases from genotype data for unrelated individuals. However, the accuracy of such computational methods needs to be evaluated before their applications can be advocated. We have experimentally determined the haplotypes at two loci, the N-acetyltransferase 2 gene ( NAT2, 850 bp, n=81) and a 140-kb region on chromosome X ( n=77), each consisting of five single nucleotide polymorphisms (SNPs). We empirically evaluated and compared the accuracy of the subtraction method, the expectation-maximization (EM) method, and the PHASE method in haplotype frequency estimation and in haplotype phase prediction. Where there was near complete linkage disequilibrium (LD) between SNPs (the NAT2 gene), all three methods provided effective and accurate estimates for haplotype frequencies and individual haplotype phases. For a genomic region in which marked LD was not maintained (the chromosome X locus), the computational methods were adequate in estimating overall haplotype frequencies. However, none of the methods was accurate in predicting individual haplotype phases. The EM and the PHASE methods provided better estimates for overall haplotype frequencies than the subtraction method for both genomic regions.

  2. Computer-based personality judgments are more accurate than those made by humans

    PubMed Central

    Youyou, Wu; Kosinski, Michal; Stillwell, David

    2015-01-01

    Judging others’ personalities is an essential skill in successful social living, as personality is a key driver behind people’s interactions, behaviors, and emotions. Although accurate personality judgments stem from social-cognitive skills, developments in machine learning show that computer models can also make valid judgments. This study compares the accuracy of human and computer-based personality judgments, using a sample of 86,220 volunteers who completed a 100-item personality questionnaire. We show that (i) computer predictions based on a generic digital footprint (Facebook Likes) are more accurate (r = 0.56) than those made by the participants’ Facebook friends using a personality questionnaire (r = 0.49); (ii) computer models show higher interjudge agreement; and (iii) computer personality judgments have higher external validity when predicting life outcomes such as substance use, political attitudes, and physical health; for some outcomes, they even outperform the self-rated personality scores. Computers outpacing humans in personality judgment presents significant opportunities and challenges in the areas of psychological assessment, marketing, and privacy. PMID:25583507

  3. Computer-based personality judgments are more accurate than those made by humans.

    PubMed

    Youyou, Wu; Kosinski, Michal; Stillwell, David

    2015-01-27

    Judging others' personalities is an essential skill in successful social living, as personality is a key driver behind people's interactions, behaviors, and emotions. Although accurate personality judgments stem from social-cognitive skills, developments in machine learning show that computer models can also make valid judgments. This study compares the accuracy of human and computer-based personality judgments, using a sample of 86,220 volunteers who completed a 100-item personality questionnaire. We show that (i) computer predictions based on a generic digital footprint (Facebook Likes) are more accurate (r = 0.56) than those made by the participants' Facebook friends using a personality questionnaire (r = 0.49); (ii) computer models show higher interjudge agreement; and (iii) computer personality judgments have higher external validity when predicting life outcomes such as substance use, political attitudes, and physical health; for some outcomes, they even outperform the self-rated personality scores. Computers outpacing humans in personality judgment presents significant opportunities and challenges in the areas of psychological assessment, marketing, and privacy.

  4. Computer-based personality judgments are more accurate than those made by humans.

    PubMed

    Youyou, Wu; Kosinski, Michal; Stillwell, David

    2015-01-27

    Judging others' personalities is an essential skill in successful social living, as personality is a key driver behind people's interactions, behaviors, and emotions. Although accurate personality judgments stem from social-cognitive skills, developments in machine learning show that computer models can also make valid judgments. This study compares the accuracy of human and computer-based personality judgments, using a sample of 86,220 volunteers who completed a 100-item personality questionnaire. We show that (i) computer predictions based on a generic digital footprint (Facebook Likes) are more accurate (r = 0.56) than those made by the participants' Facebook friends using a personality questionnaire (r = 0.49); (ii) computer models show higher interjudge agreement; and (iii) computer personality judgments have higher external validity when predicting life outcomes such as substance use, political attitudes, and physical health; for some outcomes, they even outperform the self-rated personality scores. Computers outpacing humans in personality judgment presents significant opportunities and challenges in the areas of psychological assessment, marketing, and privacy. PMID:25583507

  5. Odontoma-associated tooth impaction: accurate diagnosis with simple methods? Case report and literature review.

    PubMed

    Troeltzsch, Matthias; Liedtke, Jan; Troeltzsch, Volker; Frankenberger, Roland; Steiner, Timm; Troeltzsch, Markus

    2012-10-01

    Odontomas account for the largest fraction of odontogenic tumors and are frequent causes of tooth impaction. A case of a 13-year-old female patient with an odontoma-associated impaction of a mandibular molar is presented with a review of the literature. Preoperative planning involved simple and convenient methods such as clinical examination and panoramic radiography, which led to a diagnosis of complex odontoma and warranted surgical removal. The clinical diagnosis was confirmed histologically. Multidisciplinary consultation may enable the clinician to find the accurate diagnosis and appropriate therapy based on the clinical and radiographic appearance. Modern radiologic methods such as cone-beam computed tomography or computed tomography should be applied only for special cases, to decrease radiation.

  6. Multifrequency excitation method for rapid and accurate dynamic test of micromachined gyroscope chips.

    PubMed

    Deng, Yan; Zhou, Bin; Xing, Chao; Zhang, Rong

    2014-10-17

    A novel multifrequency excitation (MFE) method is proposed to realize rapid and accurate dynamic testing of micromachined gyroscope chips. Compared with the traditional sweep-frequency excitation (SFE) method, the computational time for testing one chip under four modes at a 1-Hz frequency resolution and 600-Hz bandwidth was dramatically reduced from 10 min to 6 s. A multifrequency signal with an equal amplitude and initial linear-phase-difference distribution was generated to ensure test repeatability and accuracy. The current test system based on LabVIEW using the SFE method was modified to use the MFE method without any hardware changes. The experimental results verified that the MFE method can be an ideal solution for large-scale dynamic testing of gyroscope chips and gyroscopes.

  7. Multifrequency Excitation Method for Rapid and Accurate Dynamic Test of Micromachined Gyroscope Chips

    PubMed Central

    Deng, Yan; Zhou, Bin; Xing, Chao; Zhang, Rong

    2014-01-01

    A novel multifrequency excitation (MFE) method is proposed to realize rapid and accurate dynamic testing of micromachined gyroscope chips. Compared with the traditional sweep-frequency excitation (SFE) method, the computational time for testing one chip under four modes at a 1-Hz frequency resolution and 600-Hz bandwidth was dramatically reduced from 10 min to 6 s. A multifrequency signal with an equal amplitude and initial linear-phase-difference distribution was generated to ensure test repeatability and accuracy. The current test system based on LabVIEW using the SFE method was modified to use the MFE method without any hardware changes. The experimental results verified that the MFE method can be an ideal solution for large-scale dynamic testing of gyroscope chips and gyroscopes. PMID:25330052

  8. Accurate near-field calculation in the rigorous coupled-wave analysis method

    NASA Astrophysics Data System (ADS)

    Weismann, Martin; Gallagher, Dominic F. G.; Panoiu, Nicolae C.

    2015-12-01

    The rigorous coupled-wave analysis (RCWA) is one of the most successful and widely used methods for modeling periodic optical structures. It yields fast convergence of the electromagnetic far-field and has been adapted to model various optical devices and wave configurations. In this article, we investigate the accuracy with which the electromagnetic near-field can be calculated by using RCWA and explain the observed slow convergence and numerical artifacts from which it suffers, namely unphysical oscillations at material boundaries due to the Gibbs phenomenon. In order to alleviate these shortcomings, we also introduce a mathematical formulation for accurate near-field calculation in RCWA, for one- and two-dimensional straight and slanted diffraction gratings. This accurate near-field computational approach is tested and evaluated for several representative test-structures and configurations in order to illustrate the advantages provided by the proposed modified formulation of the RCWA.

  9. A Unified Methodology for Computing Accurate Quaternion Color Moments and Moment Invariants.

    PubMed

    Karakasis, Evangelos G; Papakostas, George A; Koulouriotis, Dimitrios E; Tourassis, Vassilios D

    2014-02-01

    In this paper, a general framework for computing accurate quaternion color moments and their corresponding invariants is proposed. The proposed unified scheme arose by studying the characteristics of different orthogonal polynomials. These polynomials are used as kernels in order to form moments, the invariants of which can easily be derived. The resulted scheme permits the usage of any polynomial-like kernel in a unified and consistent way. The resulted moments and moment invariants demonstrate robustness to noisy conditions and high discriminative power. Additionally, in the case of continuous moments, accurate computations take place to avoid approximation errors. Based on this general methodology, the quaternion Tchebichef, Krawtchouk, Dual Hahn, Legendre, orthogonal Fourier-Mellin, pseudo Zernike and Zernike color moments, and their corresponding invariants are introduced. A selected paradigm presents the reconstruction capability of each moment family, whereas proper classification scenarios evaluate the performance of color moment invariants. PMID:24216719

  10. Method accurately measures mean particle diameters of monodisperse polystyrene latexes

    NASA Technical Reports Server (NTRS)

    Kubitschek, H. E.

    1967-01-01

    Photomicrographic method determines mean particle diameters of monodisperse polystyrene latexes. Many diameters are measured simultaneously by measuring row lengths of particles in a triangular array at a glass-oil interface. The method provides size standards for electronic particle counters and prevents distortions, softening, and flattening.

  11. Stable, accurate and efficient computation of normal modes for horizontal stratified models

    NASA Astrophysics Data System (ADS)

    Wu, Bo; Chen, Xiaofei

    2016-06-01

    We propose an adaptive root-determining strategy that is very useful when dealing with trapped modes or Stoneley modes whose energies become very insignificant on the free surface in the presence of low-velocity layers or fluid layers in the model. Loss of modes in these cases or inaccuracy in the calculation of these modes may then be easily avoided. Built upon the generalized reflection/transmission coefficients, the concept of "family of secular functions" that we herein call "adaptive mode observers", is thus naturally introduced to implement this strategy, the underlying idea of which has been distinctly noted for the first time and may be generalized to other applications such as free oscillations or applied to other methods in use when these cases are encountered. Additionally, we have made further improvements upon the generalized reflection/transmission coefficient method; mode observers associated with only the free surface and low-velocity layers (and the fluid/solid interface if the model contains fluid layers) are adequate to guarantee no loss and high precision at the same time of any physically existent modes without excessive calculations. Finally, the conventional definition of the fundamental mode is reconsidered, which is entailed in the cases under study. Some computational aspects are remarked on. With the additional help afforded by our superior root-searching scheme and the possibility of speeding calculation using a less number of layers aided by the concept of "turning point", our algorithm is remarkably efficient as well as stable and accurate and can be used as a powerful tool for widely related applications.

  12. Stable, accurate and efficient computation of normal modes for horizontal stratified models

    NASA Astrophysics Data System (ADS)

    Wu, Bo; Chen, Xiaofei

    2016-08-01

    We propose an adaptive root-determining strategy that is very useful when dealing with trapped modes or Stoneley modes whose energies become very insignificant on the free surface in the presence of low-velocity layers or fluid layers in the model. Loss of modes in these cases or inaccuracy in the calculation of these modes may then be easily avoided. Built upon the generalized reflection/transmission coefficients, the concept of `family of secular functions' that we herein call `adaptive mode observers' is thus naturally introduced to implement this strategy, the underlying idea of which has been distinctly noted for the first time and may be generalized to other applications such as free oscillations or applied to other methods in use when these cases are encountered. Additionally, we have made further improvements upon the generalized reflection/transmission coefficient method; mode observers associated with only the free surface and low-velocity layers (and the fluid/solid interface if the model contains fluid layers) are adequate to guarantee no loss and high precision at the same time of any physically existent modes without excessive calculations. Finally, the conventional definition of the fundamental mode is reconsidered, which is entailed in the cases under study. Some computational aspects are remarked on. With the additional help afforded by our superior root-searching scheme and the possibility of speeding calculation using a less number of layers aided by the concept of `turning point', our algorithm is remarkably efficient as well as stable and accurate and can be used as a powerful tool for widely related applications.

  13. Construction of higher order accurate vortex and particle methods

    NASA Technical Reports Server (NTRS)

    Nicolaides, R. A.

    1986-01-01

    The standard point vortex method has recently been shown to be of high order of accuracy for problems on the whole plane, when using a uniform initial subdivision for assigning the vorticity to the points. If obstacles are present in the flow, this high order deteriorates to first or second order. New vortex methods are introduced which are of arbitrary accuracy (under regularity assumptions) regardless of the presence of bodies and the uniformity of the initial subdivision.

  14. Accurate treatments of electrostatics for computer simulations of biological systems: A brief survey of developments and existing problems

    NASA Astrophysics Data System (ADS)

    Yi, Sha-Sha; Pan, Cong; Hu, Zhong-Han

    2015-12-01

    Modern computer simulations of biological systems often involve an explicit treatment of the complex interactions among a large number of molecules. While it is straightforward to compute the short-ranged Van der Waals interaction in classical molecular dynamics simulations, it has been a long-lasting issue to develop accurate methods for the longranged Coulomb interaction. In this short review, we discuss three types of methodologies for the accurate treatment of electrostatics in simulations of explicit molecules: truncation-type methods, Ewald-type methods, and mean-field-type methods. Throughout the discussion, we brief the formulations and developments of these methods, emphasize the intrinsic connections among the three types of methods, and focus on the existing problems which are often associated with the boundary conditions of electrostatics. This brief survey is summarized with a short perspective on future trends along the method developments and applications in the field of biological simulations. Project supported by the National Natural Science Foundation of China (Grant Nos. 91127015 and 21522304) and the Open Project from the State Key Laboratory of Theoretical Physics, and the Innovation Project from the State Key Laboratory of Supramolecular Structure and Materials.

  15. A highly accurate method for determination of dissolved oxygen: gravimetric Winkler method.

    PubMed

    Helm, Irja; Jalukse, Lauri; Leito, Ivo

    2012-09-01

    A high-accuracy Winkler titration method has been developed for determination of dissolved oxygen concentration. Careful analysis of uncertainty sources relevant to the Winkler method was carried out and the method was optimized for minimizing all uncertainty sources as far as practical. The most important improvements were: gravimetric measurement of all solutions, pre-titration to minimize the effect of iodine volatilization, accurate amperometric end point detection and careful accounting for dissolved oxygen in the reagents. As a result, the developed method is possibly the most accurate method of determination of dissolved oxygen available. Depending on measurement conditions and on the dissolved oxygen concentration the combined standard uncertainties of the method are in the range of 0.012-0.018 mg dm(-3) corresponding to the k=2 expanded uncertainty in the range of 0.023-0.035 mg dm(-3) (0.27-0.38%, relative). This development enables more accurate calibration of electrochemical and optical dissolved oxygen sensors for routine analysis than has been possible before.

  16. An accurate and simple method for measurement of paw edema.

    PubMed

    Fereidoni, M; Ahmadiani, A; Semnanian, S; Javan, M

    2000-01-01

    Several methods for measuring inflammation are available that rely on the parameters changing during inflammation. The most commonly used methods estimate the volume of edema formed. In this study, we present a novel method for measuring the volume of pathologically or artificially induced edema. In this model, a liquid column is placed on a balance. When an object is immersed, the liquid applies a force F to attempt its expulsion. Physically, F is the weight (W) of the volume of liquid displaced by that part of the object inserted into the liquid. A balance is used to measure this force (F=W).Therefore, the partial or entire volume of any object, for example, the inflamed hind paw of a rat, can be calculated thus, using the specific gravity of the immersion liquid, at equilibrium mass/specific gravity=volume (V). The extent of edema at time t (measured as V) will be V(t)-V(o). This method is easy to use, materials are of low cost and readily available. It is important that the rat paw (or any object whose volume is being measured) is kept from contacting the wall of the column containing the fluid whilst the value on the balance is read.

  17. An Accurate and Computationally Efficient Model for Membrane-Type Circular-Symmetric Micro-Hotplates

    PubMed Central

    Khan, Usman; Falconi, Christian

    2014-01-01

    Ideally, the design of high-performance micro-hotplates would require a large number of simulations because of the existence of many important design parameters as well as the possibly crucial effects of both spread and drift. However, the computational cost of FEM simulations, which are the only available tool for accurately predicting the temperature in micro-hotplates, is very high. As a result, micro-hotplate designers generally have no effective simulation-tools for the optimization. In order to circumvent these issues, here, we propose a model for practical circular-symmetric micro-hot-plates which takes advantage of modified Bessel functions, computationally efficient matrix-approach for considering the relevant boundary conditions, Taylor linearization for modeling the Joule heating and radiation losses, and external-region-segmentation strategy in order to accurately take into account radiation losses in the entire micro-hotplate. The proposed model is almost as accurate as FEM simulations and two to three orders of magnitude more computationally efficient (e.g., 45 s versus more than 8 h). The residual errors, which are mainly associated to the undesired heating in the electrical contacts, are small (e.g., few degrees Celsius for an 800 °C operating temperature) and, for important analyses, almost constant. Therefore, we also introduce a computationally-easy single-FEM-compensation strategy in order to reduce the residual errors to about 1 °C. As illustrative examples of the power of our approach, we report the systematic investigation of a spread in the membrane thermal conductivity and of combined variations of both ambient and bulk temperatures. Our model enables a much faster characterization of micro-hotplates and, thus, a much more effective optimization prior to fabrication. PMID:24763214

  18. Pendant bubble method for an accurate characterization of superhydrophobic surfaces.

    PubMed

    Ling, William Yeong Liang; Ng, Tuck Wah; Neild, Adrian

    2011-12-01

    The commonly used sessile drop method for measuring contact angles and surface tension suffers from errors on superhydrophobic surfaces. This occurs from unavoidable experimental error in determining the vertical location of the liquid-solid-vapor interface due to a camera's finite pixel resolution, thereby necessitating the development and application of subpixel algorithms. We demonstrate here the advantage of a pendant bubble in decreasing the resulting error prior to the application of additional algorithms. For sessile drops to attain an equivalent accuracy, the pixel count would have to be increased by 2 orders of magnitude. PMID:22017500

  19. A new high-order accurate continuous Galerkin method for linear elastodynamics problems

    NASA Astrophysics Data System (ADS)

    Idesman, Alexander V.

    2007-07-01

    A new high-order accurate time-continuous Galerkin (TCG) method for elastodynamics is suggested. The accuracy of the new implicit TCG method is increased by a factor of two in comparison to that of the standard TCG method and is one order higher than the accuracy of the standard time-discontinuous Galerkin (TDG) method at the same number of degrees of freedom. The new method is unconditionally stable and has controllable numerical dissipation at high frequencies. An iterative predictor/multi-corrector solver that includes the factorization of the effective mass matrix of the same dimension as that of the mass matrix for the second-order methods is developed for the new TCG method. A new strategy combining numerical methods with small and large numerical dissipation is developed for elastodynamics. Simple numerical tests show a significant reduction in the computation time (by 5 25 times) for the new TCG method in comparison to that for second-order methods, and the suppression of spurious high-frequency oscillations.

  20. Computational Methods Development at Ames

    NASA Technical Reports Server (NTRS)

    Kwak, Dochan; Smith, Charles A. (Technical Monitor)

    1998-01-01

    This viewgraph presentation outlines the development at Ames Research Center of advanced computational methods to provide appropriate fidelity computational analysis/design capabilities. Current thrusts of the Ames research include: 1) methods to enhance/accelerate viscous flow simulation procedures, and the development of hybrid/polyhedral-grid procedures for viscous flow; 2) the development of real time transonic flow simulation procedures for a production wind tunnel, and intelligent data management technology; and 3) the validation of methods and the flow physics study gives historical precedents to above research, and speculates on its future course.

  1. Computational Modeling Method for Superalloys

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Noebe, Ronald D.; Gayda, John

    1997-01-01

    Computer modeling based on theoretical quantum techniques has been largely inefficient due to limitations on the methods or the computer needs associated with such calculations, thus perpetuating the notion that little help can be expected from computer simulations for the atomistic design of new materials. In a major effort to overcome these limitations and to provide a tool for efficiently assisting in the development of new alloys, we developed the BFS method for alloys, which together with the experimental results from previous and current research that validate its use for large-scale simulations, provide the ideal grounds for developing a computationally economical and physically sound procedure for supplementing the experimental work at great cost and time savings.

  2. Computational Methods in Drug Discovery

    PubMed Central

    Sliwoski, Gregory; Kothiwale, Sandeepkumar; Meiler, Jens

    2014-01-01

    Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Structure-based approaches include ligand docking, pharmacophore, and ligand design methods. The article discusses theory behind the most important methods and recent successful applications. Ligand-based methods use only ligand information for predicting activity depending on its similarity/dissimilarity to previously known active ligands. We review widely used ligand-based methods such as ligand-based pharmacophores, molecular descriptors, and quantitative structure-activity relationships. In addition, important tools such as target/ligand data bases, homology modeling, ligand fingerprint methods, etc., necessary for successful implementation of various computer-aided drug discovery/design methods in a drug discovery campaign are discussed. Finally, computational methods for toxicity prediction and optimization for favorable physiologic properties are discussed with successful examples from literature. PMID:24381236

  3. Accurate and efficient method for many-body van der Waals interactions.

    PubMed

    Tkatchenko, Alexandre; DiStasio, Robert A; Car, Roberto; Scheffler, Matthias

    2012-06-01

    An efficient method is developed for the microscopic description of the frequency-dependent polarizability of finite-gap molecules and solids. This is achieved by combining the Tkatchenko-Scheffler van der Waals (vdW) method [Phys. Rev. Lett. 102, 073005 (2009)] with the self-consistent screening equation of classical electrodynamics. This leads to a seamless description of polarization and depolarization for the polarizability tensor of molecules and solids. The screened long-range many-body vdW energy is obtained from the solution of the Schrödinger equation for a system of coupled oscillators. We show that the screening and the many-body vdW energy play a significant role even for rather small molecules, becoming crucial for an accurate treatment of conformational energies for biomolecules and binding of molecular crystals. The computational cost of the developed theory is negligible compared to the underlying electronic structure calculation.

  4. Numerical methods for problems in computational aeroacoustics

    NASA Astrophysics Data System (ADS)

    Mead, Jodi Lorraine

    1998-12-01

    A goal of computational aeroacoustics is the accurate calculation of noise from a jet in the far field. This work concerns the numerical aspects of accurately calculating acoustic waves over large distances and long time. More specifically, the stability, efficiency, accuracy, dispersion and dissipation in spatial discretizations, time stepping schemes, and absorbing boundaries for the direct solution of wave propagation problems are determined. Efficient finite difference methods developed by Tam and Webb, which minimize dispersion and dissipation, are commonly used for the spatial and temporal discretization. Alternatively, high order pseudospectral methods can be made more efficient by using the grid transformation introduced by Kosloff and Tal-Ezer. Work in this dissertation confirms that the grid transformation introduced by Kosloff and Tal-Ezer is not spectrally accurate because, in the limit, the grid transformation forces zero derivatives at the boundaries. If a small number of grid points are used, it is shown that approximations with the Chebyshev pseudospectral method with the Kosloff and Tal-Ezer grid transformation are as accurate as with the Chebyshev pseudospectral method. This result is based on the analysis of the phase and amplitude errors of these methods, and their use for the solution of a benchmark problem in computational aeroacoustics. For the grid transformed Chebyshev method with a small number of grid points it is, however, more appropriate to compare its accuracy with that of high- order finite difference methods. This comparison, for an order of accuracy 10-3 for a benchmark problem in computational aeroacoustics, is performed for the grid transformed Chebyshev method and the fourth order finite difference method of Tam. Solutions with the finite difference method are as accurate. and the finite difference method is more efficient than, the Chebyshev pseudospectral method with the grid transformation. The efficiency of the Chebyshev

  5. Accurate and efficient Nyström volume integral equation method for the Maxwell equations for multiple 3-D scatterers

    NASA Astrophysics Data System (ADS)

    Chen, Duan; Cai, Wei; Zinser, Brian; Cho, Min Hyung

    2016-09-01

    In this paper, we develop an accurate and efficient Nyström volume integral equation (VIE) method for the Maxwell equations for a large number of 3-D scatterers. The Cauchy Principal Values that arise from the VIE are computed accurately using a finite size exclusion volume together with explicit correction integrals consisting of removable singularities. Also, the hyper-singular integrals are computed using interpolated quadrature formulae with tensor-product quadrature nodes for cubes, spheres and cylinders, that are frequently encountered in the design of meta-materials. The resulting Nyström VIE method is shown to have high accuracy with a small number of collocation points and demonstrates p-convergence for computing the electromagnetic scattering of these objects. Numerical calculations of multiple scatterers of cubic, spherical, and cylindrical shapes validate the efficiency and accuracy of the proposed method.

  6. Time-accurate Navier-Stokes computations of classical two-dimensional edge tone flow fields

    NASA Technical Reports Server (NTRS)

    Liu, B. L.; O'Farrell, J. M.; Jones, Jess H.

    1990-01-01

    Time-accurate Navier-Stokes computations were performed to study a Class II (acoustic) whistle, the edge tone, and gain knowledge of the vortex-acoustic coupling mechanisms driving production of these tones. Results were obtained by solving the full Navier-Stokes equations for laminar compressible air flow of a two-dimensional jet issuing from a slit interacting with a wedge. Cases considered were determined by varying the distance from the slit to the edge. Flow speed was kept constant at 1750 cm/sec as was the slit thickness of 0.1 cm, corresponding to conditions in the experiments of Brown. Excellent agreement was obtained in all four edge tone stage cases between the present computational results and the experimentally obtained results of Brown. Specific edge tone generated phenomena and further confirmation of certain theories concerning these phenomena were brought to light in this analytical simulation of edge tones.

  7. Methods for computing color anaglyphs

    NASA Astrophysics Data System (ADS)

    McAllister, David F.; Zhou, Ya; Sullivan, Sophia

    2010-02-01

    A new computation technique is presented for calculating pixel colors in anaglyph images. The method depends upon knowing the RGB spectral distributions of the display device and the transmission functions of the filters in the viewing glasses. It requires the solution of a nonlinear least-squares program for each pixel in a stereo pair and is based on minimizing color distances in the CIEL*a*b* uniform color space. The method is compared with several techniques for computing anaglyphs including approximation in CIE space using the Euclidean and Uniform metrics, the Photoshop method and its variants, and a method proposed by Peter Wimmer. We also discuss the methods of desaturation and gamma correction for reducing retinal rivalry.

  8. Computational methods for reentry trajectories

    NASA Astrophysics Data System (ADS)

    Anselmo, L.; Pardini, C.

    The trajectory modeling of uncontrolled satellites close to reentry in the atmosphere is still a challenging activity. Tracking data may be sparse and not particularly accurate, the objects complicate shape and unknown attitude evolution may render quite tricky the aerodynamic computations and, last but not the least, the models used to predict the air density at the altitudes of interest, as a function of solar and geomagnetic activity, are affected by significant uncertainties. This paper presents the techniques developed and the experience matured in the field at ISTI (formerly CNUCE), specifically in support of the reentry predictions of risky space objects carried out for the Italian civil protection authorities. In these cases, an appropriate management of the intrinsic uncertainties of the problem is critical for the dissemination of the results, avoiding, as much as possible, misunderstandings and unjustified alarm.

  9. An accurate method for evaluating the kernel of the integral equation relating lift to downwash in unsteady potential flow

    NASA Technical Reports Server (NTRS)

    Desmarais, R. N.

    1982-01-01

    The method is capable of generating approximations of arbitrary accuracy. It is based on approximating the algebraic part of the nonelementary integrals in the kernel by exponential functions and then integrating termwise. The exponent spacing in the approximation is a geometric sequence. The coefficients and exponent multiplier of the exponential approximation are computed by least squares so the method is completely automated. Exponential approximates generated in this manner are two orders of magnitude more accurate than the exponential approximation that is currently most often used for this purpose. The method can be used to generate approximations to attain any desired trade-off between accuracy and computing cost.

  10. In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation

    PubMed Central

    Gray, Alan; Harlen, Oliver G.; Harris, Sarah A.; Khalid, Syma; Leung, Yuk Ming; Lonsdale, Richard; Mulholland, Adrian J.; Pearson, Arwen R.; Read, Daniel J.; Richardson, Robin A.

    2015-01-01

    Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational. PMID:25615870

  11. Time-Accurate Computation of Viscous Flow Around Deforming Bodies Using Overset Grids

    SciTech Connect

    Fast, P; Henshaw, W D

    2001-04-02

    Dynamically evolving boundaries and deforming bodies interacting with a flow are commonly encountered in fluid dynamics. However, the numerical simulation of flows with dynamic boundaries is difficult with current methods. We propose a new method for studying such problems. The key idea is to use the overset grid method with a thin, body-fitted grid near the deforming boundary, while using fixed Cartesian grids to cover most of the computational domain. Our approach combines the strengths of earlier moving overset grid methods for rigid body motion, and unstructured grid methods for Aow-structure interactions. Large scale deformation of the flow boundaries can be handled without a global regridding, and in a computationally efficient way. In terms of computational cost, even a full overset grid regridding is significantly cheaper than a full regridding of an unstructured grid for the same domain, especially in three dimensions. Numerical studies are used to verify accuracy and convergence of our flow solver. As a computational example, we consider two-dimensional incompressible flow past a flexible filament with prescribed dynamics.

  12. A highly accurate method for the determination of mass and center of mass of a spacecraft

    NASA Technical Reports Server (NTRS)

    Chow, E. Y.; Trubert, M. R.; Egwuatu, A.

    1978-01-01

    An extremely accurate method for the measurement of mass and the lateral center of mass of a spacecraft has been developed. The method was needed for the Voyager spacecraft mission requirement which limited the uncertainty in the knowledge of lateral center of mass of the spacecraft system weighing 750 kg to be less than 1.0 mm (0.04 in.). The method consists of using three load cells symmetrically located at 120 deg apart on a turntable with respect to the vertical axis of the spacecraft and making six measurements for each load cell. These six measurements are taken by cyclic rotations of the load cell turntable and of the spacecraft, about the vertical axis of the measurement fixture. This method eliminates all alignment, leveling, and load cell calibration errors for the lateral center of mass determination, and permits a statistical best fit of the measurement data. An associated data reduction computer program called MASCM has been written to implement this method and has been used for the Voyager spacecraft.

  13. An accurate skull stripping method based on simplex meshes and histogram analysis for magnetic resonance images.

    PubMed

    Galdames, Francisco J; Jaillet, Fabrice; Perez, Claudio A

    2012-01-01

    Skull stripping methods are designed to eliminate the non-brain tissue in magnetic resonance (MR) brain images. Removal of non-brain tissues is a fundamental step in enabling the processing of brain MR images. The aim of this study is to develop an automatic accurate skull stripping method based on deformable models and histogram analysis. A rough-segmentation step is used to find the optimal starting point for the deformation and is based on thresholds and morphological operators. Thresholds are computed using comparisons with an atlas, and modeling by Gaussians. The deformable model is based on a simplex mesh and its deformation is controlled by the image local gray levels and the information obtained on the gray level modeling of the rough-segmentation. Our Simplex Mesh and Histogram Analysis Skull Stripping (SMHASS) method was tested on the following international databases commonly used in scientific articles: BrainWeb, Internet Brain Segmentation Repository (IBSR), and Segmentation Validation Engine (SVE). A comparison was performed against three of the best skull stripping methods previously published: Brain Extraction Tool (BET), Brain Surface Extractor (BSE), and Hybrid Watershed Algorithm (HWA). Performance was measured using the Jaccard index (J) and Dice coefficient (κ). Our method showed the best performance and differences were statistically significant (p<0.05): J=0.904 and κ=0.950 on BrainWeb; J=0.905 and κ=0.950 on IBSR; J=0.946 and κ=0.972 on SVE.

  14. An accurate conservative level set/ghost fluid method for simulating turbulent atomization

    SciTech Connect

    Desjardins, Olivier Moureau, Vincent; Pitsch, Heinz

    2008-09-10

    This paper presents a novel methodology for simulating incompressible two-phase flows by combining an improved version of the conservative level set technique introduced in [E. Olsson, G. Kreiss, A conservative level set method for two phase flow, J. Comput. Phys. 210 (2005) 225-246] with a ghost fluid approach. By employing a hyperbolic tangent level set function that is transported and re-initialized using fully conservative numerical schemes, mass conservation issues that are known to affect level set methods are greatly reduced. In order to improve the accuracy of the conservative level set method, high order numerical schemes are used. The overall robustness of the numerical approach is increased by computing the interface normals from a signed distance function reconstructed from the hyperbolic tangent level set by a fast marching method. The convergence of the curvature calculation is ensured by using a least squares reconstruction. The ghost fluid technique provides a way of handling the interfacial forces and large density jumps associated with two-phase flows with good accuracy, while avoiding artificial spreading of the interface. Since the proposed approach relies on partial differential equations, its implementation is straightforward in all coordinate systems, and it benefits from high parallel efficiency. The robustness and efficiency of the approach is further improved by using implicit schemes for the interface transport and re-initialization equations, as well as for the momentum solver. The performance of the method is assessed through both classical level set transport tests and simple two-phase flow examples including topology changes. It is then applied to simulate turbulent atomization of a liquid Diesel jet at Re=3000. The conservation errors associated with the accurate conservative level set technique are shown to remain small even for this complex case.

  15. Time-Accurate Computations of Isolated Circular Synthetic Jets in Crossflow

    NASA Technical Reports Server (NTRS)

    Rumsey, C. L.; Schaeffler, N. W.; Milanovic, I. M.; Zaman, K. B. M. Q.

    2007-01-01

    Results from unsteady Reynolds-averaged Navier-Stokes computations are described for two different synthetic jet flows issuing into a turbulent boundary layer crossflow through a circular orifice. In one case the jet effect is mostly contained within the boundary layer, while in the other case the jet effect extends beyond the boundary layer edge. Both cases have momentum flux ratios less than 2. Several numerical parameters are investigated, and some lessons learned regarding the CFD methods for computing these types of flow fields are summarized. Results in both cases are compared to experiment.

  16. Time-Accurate Computations of Isolated Circular Synthetic Jets in Crossflow

    NASA Technical Reports Server (NTRS)

    Rumsey, Christoper L.; Schaeffler, Norman W.; Milanovic, I. M.; Zaman, K. B. M. Q.

    2005-01-01

    Results from unsteady Reynolds-averaged Navier-Stokes computations are described for two different synthetic jet flows issuing into a turbulent boundary layer crossflow through a circular orifice. In one case the jet effect is mostly contained within the boundary layer, while in the other case the jet effect extends beyond the boundary layer edge. Both cases have momentum flux ratios less than 2. Several numerical parameters are investigated, and some lessons learned regarding the CFD methods for computing these types of flow fields are outlined. Results in both cases are compared to experiment.

  17. Accurate guidance for percutaneous access to a specific target in soft tissues: preclinical study of computer-assisted pericardiocentesis.

    PubMed

    Chavanon, O; Barbe, C; Troccaz, J; Carrat, L; Ribuot, C; Noirclerc, M; Maitrasse, B; Blin, D

    1999-06-01

    In the field of percutaneous access to soft tissues, our project was to improve classical pericardiocentesis by performing accurate guidance to a selected target, according to a model of the pericardial effusion acquired through three-dimensional (3D) data recording. Required hardware is an echocardiographic device and a needle, both linked to a 3D localizer, and a computer. After acquiring echographic data, a modeling procedure allows definition of the optimal puncture strategy, taking into consideration the mobility of the heart, by determining a stable region, whatever the period of the cardiac cycle. A passive guidance system is then used to reach the planned target accurately, generally a site in the middle of the stable region. After validation on a dynamic phantom and a feasibility study in dogs, an accuracy and reliability analysis protocol was realized on pigs with experimental pericardial effusion. Ten consecutive successful punctures using various trajectories were performed on eight pigs. Nonbloody liquid was collected from pericardial effusions in the stable region (5 to 9 mm wide) within 10 to 15 minutes from echographic acquisition to drainage. Accuracy of at least 2.5 mm was demonstrated. This study demonstrates the feasibility of computer-assisted pericardiocentesis. Beyond the simple improvement of the current technique, this method could be a new way to reach the heart or a new tool for percutaneous access and image-guided puncture of soft tissues. Further investigation will be necessary before routine human application.

  18. IDO Scheme for Accurate Computation of Seismic Waves I. Plane-Wave Response of a Vertically Heterogeneous Medium

    NASA Astrophysics Data System (ADS)

    Ohkawauchi, K.; Takenaka, H.

    2006-12-01

    We propose a new method for the calculation of seismic wave propagation using the interpolated differential operator (IDO, Aoki,1997) which is a numerical method for solving the partial differential equations and is based on a high accurate interpolation of the profile for the independent variables over a local area. It improves the accuracy of wave computation with high accuracy because the local interpolation can represent high order behavior of wave field between grid points. In addition, locality of this approach makes possible treatment of boundary conditions exactly. In this study, we address computation of plane-wave responses of vertically heterogeneous structure models. We then solve the elastodynamic equation for plane wave derived by Tanaka and Takenaka (2005). The equations to be solved in our method are not only velocity-stress equations but also the corresponding ones integrated over each cell between adjacent grid points. We use two staggered-grid systems which can be non-uniform, and then discretize the governing equations using a finite-difference scheme of second-order accurate in time, and the second-order Hermite interpolation in space. In this method, the second-order Hermite interpolation of particle velocity or stress is obtained from the values at the adjacent two grid points and the integration value at the cell between the grid points. The time marching of the original and integrated quantities are proceeded, and in the following time step the quantities are computed on the alternative grid system to that used in the current time step. In implementation of a free-surface boundary condition, all field quantities locate just on the free surface. Their computational accuracy is the same order as those in the other spatial domain. We also implement the interface condition in a similarly way to the free surface condition. We used some simple models to test the scheme. The results showed that the waveforms calculated by our method fit the

  19. Accurate molecular structure and spectroscopic properties for nucleobases: A combined computational - microwave investigation of 2-thiouracil as a case study

    PubMed Central

    Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo; Peña, Isabel; Cabezas, Carlos; Alonso, José L.

    2015-01-01

    The computational composite scheme purposely set up for accurately describing the electronic structure and spectroscopic properties of small biomolecules has been applied to the first study of the rotational spectrum of 2-thiouracil. The experimental investigation was made possible thanks to the combination of the laser ablation technique with Fourier Transform Microwave spectrometers. The joint experimental – computational study allowed us to determine accurate molecular structure and spectroscopic properties for the title molecule, but more important, it demonstrates a reliable approach for the accurate investigation of isolated small biomolecules. PMID:24002739

  20. Robust and Accurate Shock Capturing Method for High-Order Discontinuous Galerkin Methods

    NASA Technical Reports Server (NTRS)

    Atkins, Harold L.; Pampell, Alyssa

    2011-01-01

    A simple yet robust and accurate approach for capturing shock waves using a high-order discontinuous Galerkin (DG) method is presented. The method uses the physical viscous terms of the Navier-Stokes equations as suggested by others; however, the proposed formulation of the numerical viscosity is continuous and compact by construction, and does not require the solution of an auxiliary diffusion equation. This work also presents two analyses that guided the formulation of the numerical viscosity and certain aspects of the DG implementation. A local eigenvalue analysis of the DG discretization applied to a shock containing element is used to evaluate the robustness of several Riemann flux functions, and to evaluate algorithm choices that exist within the underlying DG discretization. A second analysis examines exact solutions to the DG discretization in a shock containing element, and identifies a "model" instability that will inevitably arise when solving the Euler equations using the DG method. This analysis identifies the minimum viscosity required for stability. The shock capturing method is demonstrated for high-speed flow over an inviscid cylinder and for an unsteady disturbance in a hypersonic boundary layer. Numerical tests are presented that evaluate several aspects of the shock detection terms. The sensitivity of the results to model parameters is examined with grid and order refinement studies.

  1. Computational methods in tokamak transport

    SciTech Connect

    Houlberg, W.A.; Attenberger, S.E.; Lao, L.L.

    1982-06-01

    A variety of numerical methods for solving the time-dependent fluid transport equations for tokamak plasmas is presented. Among the problems discussed are techniques for solving the sometimes very stiff parabolic equations for particle and energy flow, treating convection-dominated energy transport that leads to large cell Reynolds numbers, optimizing the flow of a code to reduce the time spent updating the particle and energy source terms, coupling the one-dimensional (1-D) flux-surface-averaged fluid transport equations to solutions of the 2-D Grad-Shafranov equation for the plasma geometry, handling extremely fast transient problems such as internal MHD disruptions and pellet injection, and processing the output to summarize the physics parameters over the potential operating regime for reactors. Emphasis is placed on computational efficiency in both computer time and storage requirements.

  2. In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation

    SciTech Connect

    Gray, Alan; Harlen, Oliver G.; Harris, Sarah A.; Khalid, Syma; Leung, Yuk Ming; Lonsdale, Richard; Mulholland, Adrian J.; Pearson, Arwen R.; Read, Daniel J.; Richardson, Robin A.

    2015-01-01

    The current computational techniques available for biomolecular simulation are described, and the successes and limitations of each with reference to the experimental biophysical methods that they complement are presented. Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational.

  3. A streamline splitting pore-network approach for computationally inexpensive and accurate simulation of transport in porous media

    SciTech Connect

    Mehmani, Yashar; Oostrom, Martinus; Balhoff, Matthew

    2014-03-20

    Several approaches have been developed in the literature for solving flow and transport at the pore-scale. Some authors use a direct modeling approach where the fundamental flow and transport equations are solved on the actual pore-space geometry. Such direct modeling, while very accurate, comes at a great computational cost. Network models are computationally more efficient because the pore-space morphology is approximated. Typically, a mixed cell method (MCM) is employed for solving the flow and transport system which assumes pore-level perfect mixing. This assumption is invalid at moderate to high Peclet regimes. In this work, a novel Eulerian perspective on modeling flow and transport at the pore-scale is developed. The new streamline splitting method (SSM) allows for circumventing the pore-level perfect mixing assumption, while maintaining the computational efficiency of pore-network models. SSM was verified with direct simulations and excellent matches were obtained against micromodel experiments across a wide range of pore-structure and fluid-flow parameters. The increase in the computational cost from MCM to SSM is shown to be minimal, while the accuracy of SSM is much higher than that of MCM and comparable to direct modeling approaches. Therefore, SSM can be regarded as an appropriate balance between incorporating detailed physics and controlling computational cost. The truly predictive capability of the model allows for the study of pore-level interactions of fluid flow and transport in different porous materials. In this paper, we apply SSM and MCM to study the effects of pore-level mixing on transverse dispersion in 3D disordered granular media.

  4. A Time-Accurate Upwind Unstructured Finite Volume Method for Compressible Flow with Cure of Pathological Behaviors

    NASA Technical Reports Server (NTRS)

    Loh, Ching Y.; Jorgenson, Philip C. E.

    2007-01-01

    A time-accurate, upwind, finite volume method for computing compressible flows on unstructured grids is presented. The method is second order accurate in space and time and yields high resolution in the presence of discontinuities. For efficiency, the Roe approximate Riemann solver with an entropy correction is employed. In the basic Euler/Navier-Stokes scheme, many concepts of high order upwind schemes are adopted: the surface flux integrals are carefully treated, a Cauchy-Kowalewski time-stepping scheme is used in the time-marching stage, and a multidimensional limiter is applied in the reconstruction stage. However even with these up-to-date improvements, the basic upwind scheme is still plagued by the so-called "pathological behaviors," e.g., the carbuncle phenomenon, the expansion shock, etc. A solution to these limitations is presented which uses a very simple dissipation model while still preserving second order accuracy. This scheme is referred to as the enhanced time-accurate upwind (ETAU) scheme in this paper. The unstructured grid capability renders flexibility for use in complex geometry; and the present ETAU Euler/Navier-Stokes scheme is capable of handling a broad spectrum of flow regimes from high supersonic to subsonic at very low Mach number, appropriate for both CFD (computational fluid dynamics) and CAA (computational aeroacoustics). Numerous examples are included to demonstrate the robustness of the methods.

  5. Numerical Computation of a Continuous-thrust State Transition Matrix Incorporating Accurate Hardware and Ephemeris Models

    NASA Technical Reports Server (NTRS)

    Ellison, Donald; Conway, Bruce; Englander, Jacob

    2015-01-01

    A significant body of work exists showing that providing a nonlinear programming (NLP) solver with expressions for the problem constraint gradient substantially increases the speed of program execution and can also improve the robustness of convergence, especially for local optimizers. Calculation of these derivatives is often accomplished through the computation of spacecraft's state transition matrix (STM). If the two-body gravitational model is employed as is often done in the context of preliminary design, closed form expressions for these derivatives may be provided. If a high fidelity dynamics model, that might include perturbing forces such as the gravitational effect from multiple third bodies and solar radiation pressure is used then these STM's must be computed numerically. We present a method for the power hardward model and a full ephemeris model. An adaptive-step embedded eight order Dormand-Prince numerical integrator is discussed and a method for the computation of the time of flight derivatives in this framework is presented. The use of these numerically calculated derivatieves offer a substantial improvement over finite differencing in the context of a global optimizer. Specifically the inclusion of these STM's into the low thrust missiondesign tool chain in use at NASA Goddard Spaceflight Center allows for an increased preliminary mission design cadence.

  6. Accurate computation and continuation of homoclinic and heteroclinic orbits for singular perturbation problems

    NASA Technical Reports Server (NTRS)

    Vaughan, William W.; Friedman, Mark J.; Monteiro, Anand C.

    1993-01-01

    In earlier papers, Doedel and the authors have developed a numerical method and derived error estimates for the computation of branches of heteroclinic orbits for a system of autonomous ordinary differential equations in R(exp n). The idea of the method is to reduce a boundary value problem on the real line to a boundary value problem on a finite interval by using a local (linear or higher order) approximation of the stable and unstable manifolds. A practical limitation for the computation of homoclinic and heteroclinic orbits has been the difficulty in obtaining starting orbits. Typically these were obtained from a closed form solution or via a homotopy from a known solution. Here we consider extensions of our algorithm which allow us to obtain starting orbits on the continuation branch in a more systematic way as well as make the continuation algorithm more flexible. In applications, we use the continuation software package AUTO in combination with some initial value software. The examples considered include computation of homoclinic orbits in a singular perturbation problem and in a turbulent fluid boundary layer in the wall region problem.

  7. Enabling fast, stable and accurate peridynamic computations using multi-time-step integration

    DOE PAGES

    Lindsay, P.; Parks, M. L.; Prakash, A.

    2016-04-13

    Peridynamics is a nonlocal extension of classical continuum mechanics that is well-suited for solving problems with discontinuities such as cracks. This paper extends the peridynamic formulation to decompose a problem domain into a number of smaller overlapping subdomains and to enable the use of different time steps in different subdomains. This approach allows regions of interest to be isolated and solved at a small time step for increased accuracy while the rest of the problem domain can be solved at a larger time step for greater computational efficiency. Lastly, performance of the proposed method in terms of stability, accuracy, andmore » computational cost is examined and several numerical examples are presented to corroborate the findings.« less

  8. Accurate gradient approximation for complex interface problems in 3D by an improved coupling interface method

    SciTech Connect

    Shu, Yu-Chen; Chern, I-Liang; Chang, Chien C.

    2014-10-15

    Most elliptic interface solvers become complicated for complex interface problems at those “exceptional points” where there are not enough neighboring interior points for high order interpolation. Such complication increases especially in three dimensions. Usually, the solvers are thus reduced to low order accuracy. In this paper, we classify these exceptional points and propose two recipes to maintain order of accuracy there, aiming at improving the previous coupling interface method [26]. Yet the idea is also applicable to other interface solvers. The main idea is to have at least first order approximations for second order derivatives at those exceptional points. Recipe 1 is to use the finite difference approximation for the second order derivatives at a nearby interior grid point, whenever this is possible. Recipe 2 is to flip domain signatures and introduce a ghost state so that a second-order method can be applied. This ghost state is a smooth extension of the solution at the exceptional point from the other side of the interface. The original state is recovered by a post-processing using nearby states and jump conditions. The choice of recipes is determined by a classification scheme of the exceptional points. The method renders the solution and its gradient uniformly second-order accurate in the entire computed domain. Numerical examples are provided to illustrate the second order accuracy of the presently proposed method in approximating the gradients of the original states for some complex interfaces which we had tested previous in two and three dimensions, and a real molecule ( (1D63)) which is double-helix shape and composed of hundreds of atoms.

  9. Methods for accurate estimation of net discharge in a tidal channel

    USGS Publications Warehouse

    Simpson, M.R.; Bland, R.

    2000-01-01

    Accurate estimates of net residual discharge in tidally affected rivers and estuaries are possible because of recently developed ultrasonic discharge measurement techniques. Previous discharge estimates using conventional mechanical current meters and methods based on stage/discharge relations or water slope measurements often yielded errors that were as great as or greater than the computed residual discharge. Ultrasonic measurement methods consist of: 1) the use of ultrasonic instruments for the measurement of a representative 'index' velocity used for in situ estimation of mean water velocity and 2) the use of the acoustic Doppler current discharge measurement system to calibrate the index velocity measurement data. Methods used to calibrate (rate) the index velocity to the channel velocity measured using the Acoustic Doppler Current Profiler are the most critical factors affecting the accuracy of net discharge estimation. The index velocity first must be related to mean channel velocity and then used to calculate instantaneous channel discharge. Finally, discharge is low-pass filtered to remove the effects of the tides. An ultrasonic velocity meter discharge-measurement site in a tidally affected region of the Sacramento-San Joaquin Rivers was used to study the accuracy of the index velocity calibration procedure. Calibration data consisting of ultrasonic velocity meter index velocity and concurrent acoustic Doppler discharge measurement data were collected during three time periods. Two sets of data were collected during a spring tide (monthly maximum tidal current) and one of data collected during a neap tide (monthly minimum tidal current). The relative magnitude of instrumental errors, acoustic Doppler discharge measurement errors, and calibration errors were evaluated. Calibration error was found to be the most significant source of error in estimating net discharge. Using a comprehensive calibration method, net discharge estimates developed from the three

  10. Iofetamine I 123 single photon emission computed tomography is accurate in the diagnosis of Alzheimer's disease

    SciTech Connect

    Johnson, K.A.; Holman, B.L.; Rosen, T.J.; Nagel, J.S.; English, R.J.; Growdon, J.H. )

    1990-04-01

    To determine the diagnostic accuracy of iofetamine hydrochloride I 123 (IMP) with single photon emission computed tomography in Alzheimer's disease, we studied 58 patients with AD and 15 age-matched healthy control subjects. We used a qualitative method to assess regional IMP uptake in the entire brain and to rate image data sets as normal or abnormal without knowledge of subjects'clinical classification. The sensitivity and specificity of IMP with single photon emission computed tomography in AD were 88% and 87%, respectively. In 15 patients with mild cognitive deficits (Blessed Dementia Scale score, less than or equal to 10), sensitivity was 80%. With the use of a semiquantitative measure of regional cortical IMP uptake, the parietal lobes were the most functionally impaired in AD and the most strongly associated with the patients' Blessed Dementia Scale scores. These results indicated that IMP with single photon emission computed tomography may be a useful adjunct in the clinical diagnosis of AD in early, mild disease.

  11. A general and accurate approach for computing the statistical power of the transmission disequilibrium test for complex disease genes.

    PubMed

    Chen, W M; Deng, H W

    2001-07-01

    Transmission disequilibrium test (TDT) is a nuclear family-based analysis that can test linkage in the presence of association. It has gained extensive attention in theoretical investigation and in practical application; in both cases, the accuracy and generality of the power computation of the TDT are crucial. Despite extensive investigations, previous approaches for computing the statistical power of the TDT are neither accurate nor general. In this paper, we develop a general and highly accurate approach to analytically compute the power of the TDT. We compare the results from our approach with those from several other recent papers, all against the results obtained from computer simulations. We show that the results computed from our approach are more accurate than or at least the same as those from other approaches. More importantly, our approach can handle various situations, which include (1) families that consist of one or more children and that have any configuration of affected and nonaffected sibs; (2) families ascertained through the affection status of parent(s); (3) any mixed sample with different types of families in (1) and (2); (4) the marker locus is not a disease susceptibility locus; and (5) existence of allelic heterogeneity. We implement this approach in a user-friendly computer program: TDT Power Calculator. Its applications are demonstrated. The approach and the program developed here should be significant for theoreticians to accurately investigate the statistical power of the TDT in various situations, and for empirical geneticists to plan efficient studies using the TDT.

  12. Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.

    PubMed

    Ionescu, Crina-Maria; Geidl, Stanislav; Svobodová Vařeková, Radka; Koča, Jaroslav

    2013-10-28

    We focused on the parametrization and evaluation of empirical models for fast and accurate calculation of conformationally dependent atomic charges in proteins. The models were based on the electronegativity equalization method (EEM), and the parametrization procedure was tailored to proteins. We used large protein fragments as reference structures and fitted the EEM model parameters using atomic charges computed by three population analyses (Mulliken, Natural, iterative Hirshfeld), at the Hartree-Fock level with two basis sets (6-31G*, 6-31G**) and in two environments (gas phase, implicit solvation). We parametrized and successfully validated 24 EEM models. When tested on insulin and ubiquitin, all models reproduced quantum mechanics level charges well and were consistent with respect to population analysis and basis set. Specifically, the models showed on average a correlation of 0.961, RMSD 0.097 e, and average absolute error per atom 0.072 e. The EEM models can be used with the freely available EEM implementation EEM_SOLVER.

  13. Method for accurate sizing of pulmonary vessels from 3D medical images

    NASA Astrophysics Data System (ADS)

    O'Dell, Walter G.

    2015-03-01

    Detailed characterization of vascular anatomy, in particular the quantification of changes in the distribution of vessel sizes and of vascular pruning, is essential for the diagnosis and management of a variety of pulmonary vascular diseases and for the care of cancer survivors who have received radiation to the thorax. Clinical estimates of vessel radii are typically based on setting a pixel intensity threshold and counting how many "On" pixels are present across the vessel cross-section. A more objective approach introduced recently involves fitting the image with a library of spherical Gaussian filters and utilizing the size of the best matching filter as the estimate of vessel diameter. However, both these approaches have significant accuracy limitations including mis-match between a Gaussian intensity distribution and that of real vessels. Here we introduce and demonstrate a novel approach for accurate vessel sizing using 3D appearance models of a tubular structure along a curvilinear trajectory in 3D space. The vessel branch trajectories are represented with cubic Hermite splines and the tubular branch surfaces represented as a finite element surface mesh. An iterative parameter adjustment scheme is employed to optimally match the appearance models to a patient's chest X-ray computed tomography (CT) scan to generate estimates for branch radii and trajectories with subpixel resolution. The method is demonstrated on pulmonary vasculature in an adult human CT scan, and on 2D simulated test cases.

  14. Fast and accurate CMB computations in non-flat FLRW universes

    SciTech Connect

    Lesgourgues, Julien; Tram, Thomas E-mail: thomas.tram@epfl.ch

    2014-09-01

    We present a new method for calculating CMB anisotropies in a non-flat Friedmann universe, relying on a very stable algorithm for the calculation of hyperspherical Bessel functions, that can be pushed to arbitrary precision levels. We also introduce a new approximation scheme which gradually takes over in the flat space limit and leads to significant reductions of the computation time. Our method is implemented in the Boltzmann code class. It can be used to benchmark the accuracy of the camb code in curved space, which is found to match expectations. For default precision settings, corresponding to 0.1% for scalar temperature spectra and 0.2% for scalar polarisation spectra, our code is two to three times faster, depending on curvature. We also simplify the temperature and polarisation source terms significantly, so the different contributions to the C{sub ℓ} 's are easy to identify inside the code.

  15. Making it Easy to Construct Accurate Hydrological Models that Exploit High Performance Computers (Invited)

    NASA Astrophysics Data System (ADS)

    Kees, C. E.; Farthing, M. W.; Terrel, A.; Certik, O.; Seljebotn, D.

    2013-12-01

    This presentation will focus on two barriers to progress in the hydrological modeling community, and research and development conducted to lessen or eliminate them. The first is a barrier to sharing hydrological models among specialized scientists that is caused by intertwining the implementation of numerical methods with the implementation of abstract numerical modeling information. In the Proteus toolkit for computational methods and simulation, we have decoupled these two important parts of computational model through separate "physics" and "numerics" interfaces. More recently we have begun developing the Strong Form Language for easy and direct representation of the mathematical model formulation in a domain specific language embedded in Python. The second major barrier is sharing ANY scientific software tools that have complex library or module dependencies, as most parallel, multi-physics hydrological models must have. In this setting, users and developer are dependent on an entire distribution, possibly depending on multiple compilers and special instructions depending on the environment of the target machine. To solve these problem we have developed, hashdist, a stateless package management tool and a resulting portable, open source scientific software distribution.

  16. Method for accurate growth of vertical-cavity surface-emitting lasers

    DOEpatents

    Chalmers, S.A.; Killeen, K.P.; Lear, K.L.

    1995-03-14

    The authors report a method for accurate growth of vertical-cavity surface-emitting lasers (VCSELs). The method uses a single reflectivity spectrum measurement to determine the structure of the partially completed VCSEL at a critical point of growth. This information, along with the extracted growth rates, allows imprecisions in growth parameters to be compensated for during growth of the remaining structure, which can then be completed with very accurate critical dimensions. Using this method, they can now routinely grow lasing VCSELs with Fabry-Perot cavity resonance wavelengths controlled to within 0.5%. 4 figs.

  17. Method for accurate growth of vertical-cavity surface-emitting lasers

    DOEpatents

    Chalmers, Scott A.; Killeen, Kevin P.; Lear, Kevin L.

    1995-01-01

    We report a method for accurate growth of vertical-cavity surface-emitting lasers (VCSELs). The method uses a single reflectivity spectrum measurement to determine the structure of the partially completed VCSEL at a critical point of growth. This information, along with the extracted growth rates, allows imprecisions in growth parameters to be compensated for during growth of the remaining structure, which can then be completed with very accurate critical dimensions. Using this method, we can now routinely grow lasing VCSELs with Fabry-Perot cavity resonance wavelengths controlled to within 0.5%.

  18. Highly Accurate Frequency Calculations of Crab Cavities Using the VORPAL Computational Framework

    SciTech Connect

    Austin, T.M.; Cary, J.R.; Bellantoni, L.; /Argonne

    2009-05-01

    We have applied the Werner-Cary method [J. Comp. Phys. 227, 5200-5214 (2008)] for extracting modes and mode frequencies from time-domain simulations of crab cavities, as are needed for the ILC and the beam delivery system of the LHC. This method for frequency extraction relies on a small number of simulations, and post-processing using the SVD algorithm with Tikhonov regularization. The time-domain simulations were carried out using the VORPAL computational framework, which is based on the eminently scalable finite-difference time-domain algorithm. A validation study was performed on an aluminum model of the 3.9 GHz RF separators built originally at Fermi National Accelerator Laboratory in the US. Comparisons with measurements of the A15 cavity show that this method can provide accuracy to within 0.01% of experimental results after accounting for manufacturing imperfections. To capture the near degeneracies two simulations, requiring in total a few hours on 600 processors were employed. This method has applications across many areas including obtaining MHD spectra from time-domain simulations.

  19. Third-order-accurate numerical methods for efficient, large time-step solutions of mixed linear and nonlinear problems

    SciTech Connect

    Cobb, J.W.

    1995-02-01

    There is an increasing need for more accurate numerical methods for large-scale nonlinear magneto-fluid turbulence calculations. These methods should not only increase the current state of the art in terms of accuracy, but should also continue to optimize other desired properties such as simplicity, minimized computation, minimized memory requirements, and robust stability. This includes the ability to stably solve stiff problems with long time-steps. This work discusses a general methodology for deriving higher-order numerical methods. It also discusses how the selection of various choices can affect the desired properties. The explicit discussion focuses on third-order Runge-Kutta methods, including general solutions and five examples. The study investigates the linear numerical analysis of these methods, including their accuracy, general stability, and stiff stability. Additional appendices discuss linear multistep methods, discuss directions for further work, and exhibit numerical analysis results for some other commonly used lower-order methods.

  20. Computational methods for stealth design

    SciTech Connect

    Cable, V.P. )

    1992-08-01

    A review is presented of the utilization of computer models for stealth design toward the ultimate goal of designing and fielding an aircraft that remains undetected at any altitude and any range. Attention is given to the advancements achieved in computational tools and their utilization. Consideration is given to the development of supercomputers for large-scale scientific computing and the development of high-fidelity, 3D, radar-signature-prediction tools for complex shapes with nonmetallic and radar-penetrable materials.

  1. Time-Accurate Computational Fluid Dynamics Simulation of a Pair of Moving Solid Rocket Boosters

    NASA Technical Reports Server (NTRS)

    Strutzenberg, Louise L.; Williams, Brandon R.

    2011-01-01

    Since the Columbia accident, the threat to the Shuttle launch vehicle from debris during the liftoff timeframe has been assessed by the Liftoff Debris Team at NASA/MSFC. In addition to engineering methods of analysis, CFD-generated flow fields during the liftoff timeframe have been used in conjunction with 3-DOF debris transport methods to predict the motion of liftoff debris. Early models made use of a quasi-steady flow field approximation with the vehicle positioned at a fixed location relative to the ground; however, a moving overset mesh capability has recently been developed for the Loci/CHEM CFD software which enables higher-fidelity simulation of the Shuttle transient plume startup and liftoff environment. The present work details the simulation of the launch pad and mobile launch platform (MLP) with truncated solid rocket boosters (SRBs) moving in a prescribed liftoff trajectory derived from Shuttle flight measurements. Using Loci/CHEM, time-accurate RANS and hybrid RANS/LES simulations were performed for the timeframe T0+0 to T0+3.5 seconds, which consists of SRB startup to a vehicle altitude of approximately 90 feet above the MLP. Analysis of the transient flowfield focuses on the evolution of the SRB plumes in the MLP plume holes and the flame trench, impingement on the flame deflector, and especially impingment on the MLP deck resulting in upward flow which is a transport mechanism for debris. The results show excellent qualitative agreement with the visual record from past Shuttle flights, and comparisons to pressure measurements in the flame trench and on the MLP provide confidence in these simulation capabilities.

  2. Analysis and accurate reconstruction of incomplete data in X-ray differential phase-contrast computed tomography.

    PubMed

    Fu, Jian; Tan, Renbo; Chen, Liyuan

    2014-01-01

    X-ray differential phase-contrast computed tomography (DPC-CT) is a powerful physical and biochemical analysis tool. In practical applications, there are often challenges for DPC-CT due to insufficient data caused by few-view, bad or missing detector channels, or limited scanning angular range. They occur quite frequently because of experimental constraints from imaging hardware, scanning geometry, and the exposure dose delivered to living specimens. In this work, we analyze the influence of incomplete data on DPC-CT image reconstruction. Then, a reconstruction method is developed and investigated for incomplete data DPC-CT. It is based on an algebraic iteration reconstruction technique, which minimizes the image total variation and permits accurate tomographic imaging with less data. This work comprises a numerical study of the method and its experimental verification using a dataset measured at the W2 beamline of the storage ring DORIS III equipped with a Talbot-Lau interferometer. The numerical and experimental results demonstrate that the presented method can handle incomplete data. It will be of interest for a wide range of DPC-CT applications in medicine, biology, and nondestructive testing.

  3. Optimization Methods for Computer Animation.

    ERIC Educational Resources Information Center

    Donkin, John Caldwell

    Emphasizing the importance of economy and efficiency in the production of computer animation, this master's thesis outlines methodologies that can be used to develop animated sequences with the highest quality images for the least expenditure. It is assumed that if computer animators are to be able to fully exploit the available resources, they…

  4. An accurate method of extracting fat droplets in liver images for quantitative evaluation

    NASA Astrophysics Data System (ADS)

    Ishikawa, Masahiro; Kobayashi, Naoki; Komagata, Hideki; Shinoda, Kazuma; Yamaguchi, Masahiro; Abe, Tokiya; Hashiguchi, Akinori; Sakamoto, Michiie

    2015-03-01

    The steatosis in liver pathological tissue images is a promising indicator of nonalcoholic fatty liver disease (NAFLD) and the possible risk of hepatocellular carcinoma (HCC). The resulting values are also important for ensuring the automatic and accurate classification of HCC images, because the existence of many fat droplets is likely to create errors in quantifying the morphological features used in the process. In this study we propose a method that can automatically detect, and exclude regions with many fat droplets by using the feature values of colors, shapes and the arrangement of cell nuclei. We implement the method and confirm that it can accurately detect fat droplets and quantify the fat droplet ratio of actual images. This investigation also clarifies the effective characteristics that contribute to accurate detection.

  5. The spectral-element method, Beowulf computing, and global seismology.

    PubMed

    Komatitsch, Dimitri; Ritsema, Jeroen; Tromp, Jeroen

    2002-11-29

    The propagation of seismic waves through Earth can now be modeled accurately with the recently developed spectral-element method. This method takes into account heterogeneity in Earth models, such as three-dimensional variations of seismic wave velocity, density, and crustal thickness. The method is implemented on relatively inexpensive clusters of personal computers, so-called Beowulf machines. This combination of hardware and software enables us to simulate broadband seismograms without intrinsic restrictions on the level of heterogeneity or the frequency content.

  6. Low-Rank Incremental Methods for Computing Dominant Singular Subspaces

    SciTech Connect

    Baker, Christopher G; Gallivan, Dr. Kyle A; Van Dooren, Dr. Paul

    2012-01-01

    Computing the singular values and vectors of a matrix is a crucial kernel in numerous scientific and industrial applications. As such, numerous methods have been proposed to handle this problem in a computationally efficient way. This paper considers a family of methods for incrementally computing the dominant SVD of a large matrix A. Specifically, we describe a unification of a number of previously disparate methods for approximating the dominant SVD via a single pass through A. We tie the behavior of these methods to that of a class of optimization-based iterative eigensolvers on A'*A. An iterative procedure is proposed which allows the computation of an accurate dominant SVD via multiple passes through A. We present an analysis of the convergence of this iteration, and provide empirical demonstration of the proposed method on both synthetic and benchmark data.

  7. Accurate micro-computed tomography imaging of pore spaces in collagen-based scaffold.

    PubMed

    Zidek, Jan; Vojtova, Lucy; Abdel-Mohsen, A M; Chmelik, Jiri; Zikmund, Tomas; Brtnikova, Jana; Jakubicek, Roman; Zubal, Lukas; Jan, Jiri; Kaiser, Jozef

    2016-06-01

    In this work we have used X-ray micro-computed tomography (μCT) as a method to observe the morphology of 3D porous pure collagen and collagen-composite scaffolds useful in tissue engineering. Two aspects of visualizations were taken into consideration: improvement of the scan and investigation of its sensitivity to the scan parameters. Due to the low material density some parts of collagen scaffolds are invisible in a μCT scan. Therefore, here we present different contrast agents, which increase the contrast of the scanned biopolymeric sample for μCT visualization. The increase of contrast of collagenous scaffolds was performed with ceramic hydroxyapatite microparticles (HAp), silver ions (Ag(+)) and silver nanoparticles (Ag-NPs). Since a relatively small change in imaging parameters (e.g. in 3D volume rendering, threshold value and μCT acquisition conditions) leads to a completely different visualized pattern, we have optimized these parameters to obtain the most realistic picture for visual and qualitative evaluation of the biopolymeric scaffold. Moreover, scaffold images were stereoscopically visualized in order to better see the 3D biopolymer composite scaffold morphology. However, the optimized visualization has some discontinuities in zoomed view, which can be problematic for further analysis of interconnected pores by commonly used numerical methods. Therefore, we applied the locally adaptive method to solve discontinuities issue. The combination of contrast agent and imaging techniques presented in this paper help us to better understand the structure and morphology of the biopolymeric scaffold that is crucial in the design of new biomaterials useful in tissue engineering. PMID:27153826

  8. An Accurate Scene Segmentation Method Based on Graph Analysis Using Object Matching and Audio Feature

    NASA Astrophysics Data System (ADS)

    Yamamoto, Makoto; Haseyama, Miki

    A method for accurate scene segmentation using two kinds of directed graph obtained by object matching and audio features is proposed. Generally, in audiovisual materials, such as broadcast programs and movies, there are repeated appearances of similar shots that include frames of the same background, object or place, and such shots are included in a single scene. Many scene segmentation methods based on this idea have been proposed; however, since they use color information as visual features, they cannot provide accurate scene segmentation results if the color features change in different shots for which frames include the same object due to camera operations such as zooming and panning. In order to solve this problem, scene segmentation by the proposed method is realized by using two novel approaches. In the first approach, object matching is performed between two frames that are each included in different shots. By using these matching results, repeated appearances of shots for which frames include the same object can be successfully found and represented as a directed graph. The proposed method also generates another directed graph that represents the repeated appearances of shots with similar audio features in the second approach. By combined use of these two directed graphs, degradation of scene segmentation accuracy, which results from using only one kind of graph, can be avoided in the proposed method and thereby accurate scene segmentation can be realized. Experimental results performed by applying the proposed method to actual broadcast programs are shown to verify the effectiveness of the proposed method.

  9. Accurate determination of specific heat at high temperatures using the flash diffusivity method

    NASA Technical Reports Server (NTRS)

    Vandersande, J. W.; Zoltan, A.; Wood, C.

    1989-01-01

    The flash diffusivity method of Parker et al. (1961) was used to measure accurately the specific heat of test samples simultaneously with thermal diffusivity, thus obtaining the thermal conductivity of these materials directly. The accuracy of data obtained on two types of materials (n-type silicon-germanium alloys and niobium), was + or - 3 percent. It is shown that the method is applicable up to at least 1300 K.

  10. An Effective Method to Accurately Calculate the Phase Space Factors for β - β - Decay

    DOE PAGES

    Neacsu, Andrei; Horoi, Mihai

    2016-01-01

    Accurate calculations of the electron phase space factors are necessary for reliable predictions of double-beta decay rates and for the analysis of the associated electron angular and energy distributions. We present an effective method to calculate these phase space factors that takes into account the distorted Coulomb field of the daughter nucleus, yet it allows one to easily calculate the phase space factors with good accuracy relative to the most exact methods available in the recent literature.

  11. A simplified hydroethidine method for fast and accurate detection of superoxide production in isolated mitochondria.

    PubMed

    Back, Patricia; Matthijssens, Filip; Vanfleteren, Jacques R; Braeckman, Bart P

    2012-04-01

    Because superoxide is involved in various physiological processes, many efforts have been made to improve its accurate quantification. We optimized and validated a superoxide-specific and -sensitive detection method. The protocol is based on fluorescence detection of the superoxide-specific hydroethidine (HE) oxidation product, 2-hydroxyethidium. We established a method for the quantification of superoxide production in isolated mitochondria without the need for acetone extraction and purification chromatography as described in previous studies.

  12. Computational methods for probability of instability calculations

    NASA Technical Reports Server (NTRS)

    Wu, Y.-T.; Burnside, O. H.

    1990-01-01

    This paper summarizes the development of the methods and a computer program to compute the probability of instability of a dynamic system than can be represented by a system of second-order ordinary linear differential equations. Two instability criteria based upon the roots of the characteristics equation or Routh-Hurwitz test functions are investigated. Computational methods based on system reliability analysis methods and importance sampling concepts are proposed to perform efficient probabilistic analysis. Numerical examples are provided to demonstrate the methods.

  13. Disk scattering and absorption by an improved computational method.

    PubMed

    Willis, T M; Weil, H

    1987-09-15

    A computer method for determining the scattering, absorption, and internal field structure of thin flat disks of arbitrary refractive index is described. The code is shown to be accurate for all angles of incidence for radii up to at least two free space wavelengths and for media ranging from pure dielectric to highly conductive ones. The accuracy of the method is assessed by comparison with published experimental data and with results computed by other methods. The applicability of this technique for analyzing clouds of disk-shaped aerosols is also discussed.

  14. Evaluation of automated threshold selection methods for accurately sizing microscopic fluorescent cells by image analysis.

    PubMed Central

    Sieracki, M E; Reichenbach, S E; Webb, K L

    1989-01-01

    The accurate measurement of bacterial and protistan cell biomass is necessary for understanding their population and trophic dynamics in nature. Direct measurement of fluorescently stained cells is often the method of choice. The tedium of making such measurements visually on the large numbers of cells required has prompted the use of automatic image analysis for this purpose. Accurate measurements by image analysis require an accurate, reliable method of segmenting the image, that is, distinguishing the brightly fluorescing cells from a dark background. This is commonly done by visually choosing a threshold intensity value which most closely coincides with the outline of the cells as perceived by the operator. Ideally, an automated method based on the cell image characteristics should be used. Since the optical nature of edges in images of light-emitting, microscopic fluorescent objects is different from that of images generated by transmitted or reflected light, it seemed that automatic segmentation of such images may require special considerations. We tested nine automated threshold selection methods using standard fluorescent microspheres ranging in size and fluorescence intensity and fluorochrome-stained samples of cells from cultures of cyanobacteria, flagellates, and ciliates. The methods included several variations based on the maximum intensity gradient of the sphere profile (first derivative), the minimum in the second derivative of the sphere profile, the minimum of the image histogram, and the midpoint intensity. Our results indicated that thresholds determined visually and by first-derivative methods tended to overestimate the threshold, causing an underestimation of microsphere size. The method based on the minimum of the second derivative of the profile yielded the most accurate area estimates for spheres of different sizes and brightnesses and for four of the five cell types tested. A simple model of the optical properties of fluorescing objects and

  15. Multi-stencils fast marching methods: a highly accurate solution to the eikonal equation on cartesian domains.

    PubMed

    Hassouna, M Sabry; Farag, A A

    2007-09-01

    A wide range of computer vision applications require an accurate solution of a particular Hamilton- Jacobi (HJ) equation, known as the Eikonal equation. In this paper, we propose an improved version of the fast marching method (FMM) that is highly accurate for both 2D and 3D Cartesian domains. The new method is called multi-stencils fast marching (MSFM), which computes the solution at each grid point by solving the Eikonal equation along several stencils and then picks the solution that satisfies the upwind condition. The stencils are centered at each grid point and cover its entire nearest neighbors. In 2D space, 2 stencils cover the 8-neighbors of the point, while in 3D space, 6 stencils cover its 26-neighbors. For those stencils that are not aligned with the natural coordinate system, the Eikonal equation is derived using directional derivatives and then solved using higher order finite difference schemes. The accuracy of the proposed method over the state-of-the-art FMM-based techniques has been demonstrated through comprehensive numerical experiments.

  16. Accurate D-bar Reconstructions of Conductivity Images Based on a Method of Moment with Sinc Basis

    PubMed Central

    Abbasi, Mahdi

    2014-01-01

    Planar D-bar integral equation is one of the inverse scattering solution methods for complex problems including inverse conductivity considered in applications such as Electrical impedance tomography (EIT). Recently two different methodologies are considered for the numerical solution of D-bar integrals equation, namely product integrals and multigrid. The first one involves high computational burden and the other one suffers from low convergence rate (CR). In this paper, a novel high speed moment method based using the sinc basis is introduced to solve the two-dimensional D-bar integral equation. In this method, all functions within D-bar integral equation are first expanded using the sinc basis functions. Then, the orthogonal properties of their products dissolve the integral operator of the D-bar equation and results a discrete convolution equation. That is, the new moment method leads to the equation solution without direct computation of the D-bar integral. The resulted discrete convolution equation maybe adapted to a suitable structure to be solved using fast Fourier transform. This allows us to reduce the order of computational complexity to as low as O (N2log N). Simulation results on solving D-bar equations arising in EIT problem show that the proposed method is accurate with an ultra-linear CR. PMID:24696808

  17. Accurate D-bar Reconstructions of Conductivity Images Based on a Method of Moment with Sinc Basis.

    PubMed

    Abbasi, Mahdi

    2014-01-01

    Planar D-bar integral equation is one of the inverse scattering solution methods for complex problems including inverse conductivity considered in applications such as Electrical impedance tomography (EIT). Recently two different methodologies are considered for the numerical solution of D-bar integrals equation, namely product integrals and multigrid. The first one involves high computational burden and the other one suffers from low convergence rate (CR). In this paper, a novel high speed moment method based using the sinc basis is introduced to solve the two-dimensional D-bar integral equation. In this method, all functions within D-bar integral equation are first expanded using the sinc basis functions. Then, the orthogonal properties of their products dissolve the integral operator of the D-bar equation and results a discrete convolution equation. That is, the new moment method leads to the equation solution without direct computation of the D-bar integral. The resulted discrete convolution equation maybe adapted to a suitable structure to be solved using fast Fourier transform. This allows us to reduce the order of computational complexity to as low as O (N (2)log N). Simulation results on solving D-bar equations arising in EIT problem show that the proposed method is accurate with an ultra-linear CR.

  18. Computer Methods in EDG Education.

    ERIC Educational Resources Information Center

    Mabrey, Robert L.

    1999-01-01

    Presents several computer-related techniques that encourage engineering design graphics (EDG) students to develop knowledge at levels 4 and 5 of Bloom's taxonomy. Contrasts this approach to extend the educational process with the development of training skills at knowledge levels 2 and 3, which are often the sole basis for EDG instruction.…

  19. A fourth order accurate finite difference scheme for the computation of elastic waves

    NASA Technical Reports Server (NTRS)

    Bayliss, A.; Jordan, K. E.; Lemesurier, B. J.; Turkel, E.

    1986-01-01

    A finite difference for elastic waves is introduced. The model is based on the first order system of equations for the velocities and stresses. The differencing is fourth order accurate on the spatial derivatives and second order accurate in time. The model is tested on a series of examples including the Lamb problem, scattering from plane interf aces and scattering from a fluid-elastic interface. The scheme is shown to be effective for these problems. The accuracy and stability is insensitive to the Poisson ratio. For the class of problems considered here it is found that the fourth order scheme requires for two-thirds to one-half the resolution of a typical second order scheme to give comparable accuracy.

  20. A statistical method for assessing peptide identification confidence in accurate mass and time tag proteomics.

    PubMed

    Stanley, Jeffrey R; Adkins, Joshua N; Slysz, Gordon W; Monroe, Matthew E; Purvine, Samuel O; Karpievitch, Yuliya V; Anderson, Gordon A; Smith, Richard D; Dabney, Alan R

    2011-08-15

    Current algorithms for quantifying peptide identification confidence in the accurate mass and time (AMT) tag approach assume that the AMT tags themselves have been correctly identified. However, there is uncertainty in the identification of AMT tags, because this is based on matching LC-MS/MS fragmentation spectra to peptide sequences. In this paper, we incorporate confidence measures for the AMT tag identifications into the calculation of probabilities for correct matches to an AMT tag database, resulting in a more accurate overall measure of identification confidence for the AMT tag approach. The method is referenced as Statistical Tools for AMT Tag Confidence (STAC). STAC additionally provides a uniqueness probability (UP) to help distinguish between multiple matches to an AMT tag and a method to calculate an overall false discovery rate (FDR). STAC is freely available for download, as both a command line and a Windows graphical application.

  1. Introducing GAMER: A fast and accurate method for ray-tracing galaxies using procedural noise

    SciTech Connect

    Groeneboom, N. E.; Dahle, H.

    2014-03-10

    We developed a novel approach for fast and accurate ray-tracing of galaxies using procedural noise fields. Our method allows for efficient and realistic rendering of synthetic galaxy morphologies, where individual components such as the bulge, disk, stars, and dust can be synthesized in different wavelengths. These components follow empirically motivated overall intensity profiles but contain an additional procedural noise component that gives rise to complex natural patterns that mimic interstellar dust and star-forming regions. These patterns produce more realistic-looking galaxy images than using analytical expressions alone. The method is fully parallelized and creates accurate high- and low- resolution images that can be used, for example, in codes simulating strong and weak gravitational lensing. In addition to having a user-friendly graphical user interface, the C++ software package GAMER is easy to implement into an existing code.

  2. Computational aeroacoustics: Its methods and applications

    NASA Astrophysics Data System (ADS)

    Zheng, Shi

    The first part of this thesis deals with the methodology of computational aeroacoustics (CAA). It is shown that although the overall accuracy of a broadband optimized upwind scheme can be improved to some degree, a scheme that is accurate everywhere in a wide range is not possible because increasing the accuracy for large wavenumbers is always at the expense of decreasing that for smaller wavenumbers. Partially for avoiding such a dilemma, optimized multi-component schemes are proposed that are superior to optimized broadband schemes for a sound field with dominant wavenumbers. The Fourier analysis shows that even for broadband waves an optimized central multi-component scheme is at least comparable to an optimized central broadband scheme. Numerical implementation of the impedance boundary condition in the time domain is a unique and challenging topic in CAA. A benchmark problem is proposed for such implementation and its analytical solution is derived. A CAA code using Tam and Auriault's formulation of broadband time-domain impedance boundary condition accurately reproduces the analytical solution. For the duct environment, the code also accurately predicts the analytical solution of a semi-infinite impedance duct problem and the experimental data from the NASA Langley Flow Impedance Tube Facility. In the second part of the thesis are applications of the developed CAA codes. A time-domain method is formulated to separate the instability waves from the acoustic waves of the linearized Euler equations in a critical sheared mean flow. Its effectiveness is demonstrated with the CAA code solving a test problem. Other applications are concerned with optimization using the CAA codes. A noise prediction and optimization system for turbofan engine inlet duct design is developed and applied in three scenarios: liner impedance optimization, duct geometry optimization and liner layout optimization. The results show that the system is effective in finding design variable

  3. Novel accurate and scalable 3-D MT forward solver based on a contracting integral equation method

    NASA Astrophysics Data System (ADS)

    Kruglyakov, M.; Geraskin, A.; Kuvshinov, A.

    2016-11-01

    We present a novel, open source 3-D MT forward solver based on a method of integral equations (IE) with contracting kernel. Special attention in the solver is paid to accurate calculations of Green's functions and their integrals which are cornerstones of any IE solution. The solver supports massive parallelization and is able to deal with highly detailed and contrasting models. We report results of a 3-D numerical experiment aimed at analyzing the accuracy and scalability of the code.

  4. AN ACCURATE NEW METHOD OF CALCULATING ABSOLUTE MAGNITUDES AND K-CORRECTIONS APPLIED TO THE SLOAN FILTER SET

    SciTech Connect

    Beare, Richard; Brown, Michael J. I.; Pimbblet, Kevin

    2014-12-20

    We describe an accurate new method for determining absolute magnitudes, and hence also K-corrections, that is simpler than most previous methods, being based on a quadratic function of just one suitably chosen observed color. The method relies on the extensive and accurate new set of 129 empirical galaxy template spectral energy distributions from Brown et al. A key advantage of our method is that we can reliably estimate random errors in computed absolute magnitudes due to galaxy diversity, photometric error and redshift error. We derive K-corrections for the five Sloan Digital Sky Survey filters and provide parameter tables for use by the astronomical community. Using the New York Value-Added Galaxy Catalog, we compare our K-corrections with those from kcorrect. Our K-corrections produce absolute magnitudes that are generally in good agreement with kcorrect. Absolute griz magnitudes differ by less than 0.02 mag and those in the u band by ∼0.04 mag. The evolution of rest-frame colors as a function of redshift is better behaved using our method, with relatively few galaxies being assigned anomalously red colors and a tight red sequence being observed across the whole 0.0 < z < 0.5 redshift range.

  5. An accurate and practical method for inference of weak gravitational lensing from galaxy images

    NASA Astrophysics Data System (ADS)

    Bernstein, Gary M.; Armstrong, Robert; Krawiec, Christina; March, Marisa C.

    2016-07-01

    We demonstrate highly accurate recovery of weak gravitational lensing shear using an implementation of the Bayesian Fourier Domain (BFD) method proposed by Bernstein & Armstrong, extended to correct for selection biases. The BFD formalism is rigorously correct for Nyquist-sampled, background-limited, uncrowded images of background galaxies. BFD does not assign shapes to galaxies, instead compressing the pixel data D into a vector of moments M, such that we have an analytic expression for the probability P(M|g) of obtaining the observations with gravitational lensing distortion g along the line of sight. We implement an algorithm for conducting BFD's integrations over the population of unlensed source galaxies which measures ≈10 galaxies s-1 core-1 with good scaling properties. Initial tests of this code on ≈109 simulated lensed galaxy images recover the simulated shear to a fractional accuracy of m = (2.1 ± 0.4) × 10-3, substantially more accurate than has been demonstrated previously for any generally applicable method. Deep sky exposures generate a sufficiently accurate approximation to the noiseless, unlensed galaxy population distribution assumed as input to BFD. Potential extensions of the method include simultaneous measurement of magnification and shear; multiple-exposure, multiband observations; and joint inference of photometric redshifts and lensing tomography.

  6. Computer subroutine ISUDS accurately solves large system of simultaneous linear algebraic equations

    NASA Technical Reports Server (NTRS)

    Collier, G.

    1967-01-01

    Computer program, an Iterative Scheme Using a Direct Solution, obtains double precision accuracy using a single-precision coefficient matrix. ISUDS solves a system of equations written in matrix form as AX equals B, where A is a square non-singular coefficient matrix, X is a vector, and B is a vector.

  7. Computational Methods Applied to Rational Drug Design

    PubMed Central

    Ramírez, David

    2016-01-01

    Due to the synergic relationship between medical chemistry, bioinformatics and molecular simulation, the development of new accurate computational tools for small molecules drug design has been rising over the last years. The main result is the increased number of publications where computational techniques such as molecular docking, de novo design as well as virtual screening have been used to estimate the binding mode, site and energy of novel small molecules. In this work I review some tools, which enable the study of biological systems at the atomistic level, providing relevant information and thereby, enhancing the process of rational drug design. PMID:27708723

  8. Comparison of methods for accurate end-point detection of potentiometric titrations

    NASA Astrophysics Data System (ADS)

    Villela, R. L. A.; Borges, P. P.; Vyskočil, L.

    2015-01-01

    Detection of the end point in potentiometric titrations has wide application on experiments that demand very low measurement uncertainties mainly for certifying reference materials. Simulations of experimental coulometric titration data and consequential error analysis of the end-point values were conducted using a programming code. These simulations revealed that the Levenberg-Marquardt method is in general more accurate than the traditional second derivative technique used currently as end-point detection for potentiometric titrations. Performance of the methods will be compared and presented in this paper.

  9. Multiprocessor computer overset grid method and apparatus

    DOEpatents

    Barnette, Daniel W.; Ober, Curtis C.

    2003-01-01

    A multiprocessor computer overset grid method and apparatus comprises associating points in each overset grid with processors and using mapped interpolation transformations to communicate intermediate values between processors assigned base and target points of the interpolation transformations. The method allows a multiprocessor computer to operate with effective load balance on overset grid applications.

  10. A Method to Accurately Estimate the Muscular Torques of Human Wearing Exoskeletons by Torque Sensors

    PubMed Central

    Hwang, Beomsoo; Jeon, Doyoung

    2015-01-01

    In exoskeletal robots, the quantification of the user’s muscular effort is important to recognize the user’s motion intentions and evaluate motor abilities. In this paper, we attempt to estimate users’ muscular efforts accurately using joint torque sensor which contains the measurements of dynamic effect of human body such as the inertial, Coriolis, and gravitational torques as well as torque by active muscular effort. It is important to extract the dynamic effects of the user’s limb accurately from the measured torque. The user’s limb dynamics are formulated and a convenient method of identifying user-specific parameters is suggested for estimating the user’s muscular torque in robotic exoskeletons. Experiments were carried out on a wheelchair-integrated lower limb exoskeleton, EXOwheel, which was equipped with torque sensors in the hip and knee joints. The proposed methods were evaluated by 10 healthy participants during body weight-supported gait training. The experimental results show that the torque sensors are to estimate the muscular torque accurately in cases of relaxed and activated muscle conditions. PMID:25860074

  11. A method to accurately estimate the muscular torques of human wearing exoskeletons by torque sensors.

    PubMed

    Hwang, Beomsoo; Jeon, Doyoung

    2015-04-09

    In exoskeletal robots, the quantification of the user's muscular effort is important to recognize the user's motion intentions and evaluate motor abilities. In this paper, we attempt to estimate users' muscular efforts accurately using joint torque sensor which contains the measurements of dynamic effect of human body such as the inertial, Coriolis, and gravitational torques as well as torque by active muscular effort. It is important to extract the dynamic effects of the user's limb accurately from the measured torque. The user's limb dynamics are formulated and a convenient method of identifying user-specific parameters is suggested for estimating the user's muscular torque in robotic exoskeletons. Experiments were carried out on a wheelchair-integrated lower limb exoskeleton, EXOwheel, which was equipped with torque sensors in the hip and knee joints. The proposed methods were evaluated by 10 healthy participants during body weight-supported gait training. The experimental results show that the torque sensors are to estimate the muscular torque accurately in cases of relaxed and activated muscle conditions.

  12. Computational Methods for Biomolecular Electrostatics

    PubMed Central

    Dong, Feng; Olsen, Brett; Baker, Nathan A.

    2008-01-01

    An understanding of intermolecular interactions is essential for insight into how cells develop, operate, communicate and control their activities. Such interactions include several components: contributions from linear, angular, and torsional forces in covalent bonds, van der Waals forces, as well as electrostatics. Among the various components of molecular interactions, electrostatics are of special importance because of their long range and their influence on polar or charged molecules, including water, aqueous ions, and amino or nucleic acids, which are some of the primary components of living systems. Electrostatics, therefore, play important roles in determining the structure, motion and function of a wide range of biological molecules. This chapter presents a brief overview of electrostatic interactions in cellular systems with a particular focus on how computational tools can be used to investigate these types of interactions. PMID:17964951

  13. A second order accurate embedded boundary method for the wave equation with Dirichlet data

    SciTech Connect

    Kreiss, H O; Petersson, N A

    2004-03-02

    The accuracy of Cartesian embedded boundary methods for the second order wave equation in general two-dimensional domains subject to Dirichlet boundary conditions is analyzed. Based on the analysis, we develop a numerical method where both the solution and its gradient are second order accurate. We avoid the small-cell stiffness problem without sacrificing the second order accuracy by adding a small artificial term to the Dirichlet boundary condition. Long-time stability of the method is obtained by adding a small fourth order dissipative term. Several numerical examples are provided to demonstrate the accuracy and stability of the method. The method is also used to solve the two-dimensional TM{sub z} problem for Maxwell's equations posed as a second order wave equation for the electric field coupled to ordinary differential equations for the magnetic field.

  14. A Novel Method for Accurate Operon Predictions in All SequencedProkaryotes

    SciTech Connect

    Price, Morgan N.; Huang, Katherine H.; Alm, Eric J.; Arkin, Adam P.

    2004-12-01

    We combine comparative genomic measures and the distance separating adjacent genes to predict operons in 124 completely sequenced prokaryotic genomes. Our method automatically tailors itself to each genome using sequence information alone, and thus can be applied to any prokaryote. For Escherichia coli K12 and Bacillus subtilis, our method is 85 and 83% accurate, respectively, which is similar to the accuracy of methods that use the same features but are trained on experimentally characterized transcripts. In Halobacterium NRC-1 and in Helicobacterpylori, our method correctly infers that genes in operons are separated by shorter distances than they are in E.coli, and its predictions using distance alone are more accurate than distance-only predictions trained on a database of E.coli transcripts. We use microarray data from sixphylogenetically diverse prokaryotes to show that combining intergenic distance with comparative genomic measures further improves accuracy and that our method is broadly effective. Finally, we survey operon structure across 124 genomes, and find several surprises: H.pylori has many operons, contrary to previous reports; Bacillus anthracis has an unusual number of pseudogenes within conserved operons; and Synechocystis PCC6803 has many operons even though it has unusually wide spacings between conserved adjacent genes.

  15. Matrix-vector multiplication using digital partitioning for more accurate optical computing

    NASA Technical Reports Server (NTRS)

    Gary, C. K.

    1992-01-01

    Digital partitioning offers a flexible means of increasing the accuracy of an optical matrix-vector processor. This algorithm can be implemented with the same architecture required for a purely analog processor, which gives optical matrix-vector processors the ability to perform high-accuracy calculations at speeds comparable with or greater than electronic computers as well as the ability to perform analog operations at a much greater speed. Digital partitioning is compared with digital multiplication by analog convolution, residue number systems, and redundant number representation in terms of the size and the speed required for an equivalent throughput as well as in terms of the hardware requirements. Digital partitioning and digital multiplication by analog convolution are found to be the most efficient alogrithms if coding time and hardware are considered, and the architecture for digital partitioning permits the use of analog computations to provide the greatest throughput for a single processor.

  16. A time-accurate implicit method for chemically reacting flows at all Mach numbers

    NASA Technical Reports Server (NTRS)

    Withington, J. P.; Yang, V.; Shuen, J. S.

    1991-01-01

    The objective of this work is to develop a unified solution algorithm capable of treating time-accurate chemically reacting flows at all Mach numbers, ranging from molecular diffusion velocities to supersonic speeds. A rescaled pressure term is used in the momentum equation to circumvent the singular behavior of pressure at low Mach numbers. A dual time-stepping integration procedure is established. The system eigenvalues become well behaved and have the same order of magnitude, even in the very low Mach number regime. The computational efficiency for moderate and high speed flow is competitive with the conventional density-based scheme. The capabilities of the algorithm are demonstrated by applying it to selected model problems including nozzle flows and flame dynamics.

  17. Accurate force fields and methods for modelling organic molecular crystals at finite temperatures.

    PubMed

    Nyman, Jonas; Pundyke, Orla Sheehan; Day, Graeme M

    2016-06-21

    We present an assessment of the performance of several force fields for modelling intermolecular interactions in organic molecular crystals using the X23 benchmark set. The performance of the force fields is compared to several popular dispersion corrected density functional methods. In addition, we present our implementation of lattice vibrational free energy calculations in the quasi-harmonic approximation, using several methods to account for phonon dispersion. This allows us to also benchmark the force fields' reproduction of finite temperature crystal structures. The results demonstrate that anisotropic atom-atom multipole-based force fields can be as accurate as several popular DFT-D methods, but have errors 2-3 times larger than the current best DFT-D methods. The largest error in the examined force fields is a systematic underestimation of the (absolute) lattice energy.

  18. Accurate Wind Characterization in Complex Terrain Using the Immersed Boundary Method

    SciTech Connect

    Lundquist, K A; Chow, F K; Lundquist, J K; Kosovic, B

    2009-09-30

    This paper describes an immersed boundary method (IBM) that facilitates the explicit resolution of complex terrain within the Weather Research and Forecasting (WRF) model. Two different interpolation methods, trilinear and inverse distance weighting, are used at the core of the IBM algorithm. Functional aspects of the algorithm's implementation and the accuracy of results are considered. Simulations of flow over a three-dimensional hill with shallow terrain slopes are preformed with both WRF's native terrain-following coordinate and with both IB methods. Comparisons of flow fields from the three simulations show excellent agreement, indicating that both IB methods produce accurate results. However, when ease of implementation is considered, inverse distance weighting is superior. Furthermore, inverse distance weighting is shown to be more adept at handling highly complex urban terrain, where the trilinear interpolation algorithm breaks down. This capability is demonstrated by using the inverse distance weighting core of the IBM to model atmospheric flow in downtown Oklahoma City.

  19. Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers

    SciTech Connect

    Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

    2014-01-01

    We present the first truly scalable first-principles molecular dynamics algorithm with O(N) complexity and controllable accuracy, capable of simulating systems with finite band gaps of sizes that were previously impossible with this degree of accuracy. By avoiding global communications, we provide a practical computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic wave functions are confined, and a cutoff beyond which the components of the overlap matrix can be omitted when computing selected elements of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to 101 952 atoms on 23 328 processors, with a wall-clock time of the order of 1 min per molecular dynamics time step and numerical error on the forces of less than 7x10-4 Ha/Bohr.

  20. Computational and theoretical methods for protein folding.

    PubMed

    Compiani, Mario; Capriotti, Emidio

    2013-12-01

    A computational approach is essential whenever the complexity of the process under study is such that direct theoretical or experimental approaches are not viable. This is the case for protein folding, for which a significant amount of data are being collected. This paper reports on the essential role of in silico methods and the unprecedented interplay of computational and theoretical approaches, which is a defining point of the interdisciplinary investigations of the protein folding process. Besides giving an overview of the available computational methods and tools, we argue that computation plays not merely an ancillary role but has a more constructive function in that computational work may precede theory and experiments. More precisely, computation can provide the primary conceptual clues to inspire subsequent theoretical and experimental work even in a case where no preexisting evidence or theoretical frameworks are available. This is cogently manifested in the application of machine learning methods to come to grips with the folding dynamics. These close relationships suggested complementing the review of computational methods within the appropriate theoretical context to provide a self-contained outlook of the basic concepts that have converged into a unified description of folding and have grown in a synergic relationship with their computational counterpart. Finally, the advantages and limitations of current computational methodologies are discussed to show how the smart analysis of large amounts of data and the development of more effective algorithms can improve our understanding of protein folding.

  1. Gravitational Focusing and the Computation of an Accurate Moon/Mars Cratering Ratio

    NASA Technical Reports Server (NTRS)

    Matney, Mark J.

    2006-01-01

    There have been a number of attempts to use asteroid populations to simultaneously compute cratering rates on the Moon and bodies elsewhere in the Solar System to establish the cratering ratio (e.g., [1],[2]). These works use current asteroid orbit population databases combined with collision rate calculations based on orbit intersections alone. As recent work on meteoroid fluxes [3] have highlighted, however, collision rates alone are insufficient to describe the cratering rates on planetary surfaces - especially planets with stronger gravitational fields than the Moon, such as Earth and Mars. Such calculations also need to include the effects of gravitational focusing, whereby the spatial density of the slower-moving impactors is preferentially "focused" by the gravity of the body. This leads overall to higher fluxes and cratering rates, and is highly dependent on the detailed velocity distributions of the impactors. In this paper, a comprehensive gravitational focusing algorithm originally developed to describe fluxes of interplanetary meteoroids [3] is applied to the collision rates and cratering rates of populations of asteroids and long-period comets to compute better cratering ratios for terrestrial bodies in the Solar System. These results are compared to the calculations of other researchers.

  2. Thermal Conductivities in Solids from First Principles: Accurate Computations and Rapid Estimates

    NASA Astrophysics Data System (ADS)

    Carbogno, Christian; Scheffler, Matthias

    In spite of significant research efforts, a first-principles determination of the thermal conductivity κ at high temperatures has remained elusive. Boltzmann transport techniques that account for anharmonicity perturbatively become inaccurate under such conditions. Ab initio molecular dynamics (MD) techniques using the Green-Kubo (GK) formalism capture the full anharmonicity, but can become prohibitively costly to converge in time and size. We developed a formalism that accelerates such GK simulations by several orders of magnitude and that thus enables its application within the limited time and length scales accessible in ab initio MD. For this purpose, we determine the effective harmonic potential occurring during the MD, the associated temperature-dependent phonon properties and lifetimes. Interpolation in reciprocal and frequency space then allows to extrapolate to the macroscopic scale. For both force-field and ab initio MD, we validate this approach by computing κ for Si and ZrO2, two materials known for their particularly harmonic and anharmonic character. Eventually, we demonstrate how these techniques facilitate reasonable estimates of κ from existing MD calculations at virtually no additional computational cost.

  3. A Simple yet Accurate Method for the Estimation of the Biovolume of Planktonic Microorganisms.

    PubMed

    Saccà, Alessandro

    2016-01-01

    Determining the biomass of microbial plankton is central to the study of fluxes of energy and materials in aquatic ecosystems. This is typically accomplished by applying proper volume-to-carbon conversion factors to group-specific abundances and biovolumes. A critical step in this approach is the accurate estimation of biovolume from two-dimensional (2D) data such as those available through conventional microscopy techniques or flow-through imaging systems. This paper describes a simple yet accurate method for the assessment of the biovolume of planktonic microorganisms, which works with any image analysis system allowing for the measurement of linear distances and the estimation of the cross sectional area of an object from a 2D digital image. The proposed method is based on Archimedes' principle about the relationship between the volume of a sphere and that of a cylinder in which the sphere is inscribed, plus a coefficient of 'unellipticity' introduced here. Validation and careful evaluation of the method are provided using a variety of approaches. The new method proved to be highly precise with all convex shapes characterised by approximate rotational symmetry, and combining it with an existing method specific for highly concave or branched shapes allows covering the great majority of cases with good reliability. Thanks to its accuracy, consistency, and low resources demand, the new method can conveniently be used in substitution of any extant method designed for convex shapes, and can readily be coupled with automated cell imaging technologies, including state-of-the-art flow-through imaging devices. PMID:27195667

  4. A Simple yet Accurate Method for the Estimation of the Biovolume of Planktonic Microorganisms

    PubMed Central

    2016-01-01

    Determining the biomass of microbial plankton is central to the study of fluxes of energy and materials in aquatic ecosystems. This is typically accomplished by applying proper volume-to-carbon conversion factors to group-specific abundances and biovolumes. A critical step in this approach is the accurate estimation of biovolume from two-dimensional (2D) data such as those available through conventional microscopy techniques or flow-through imaging systems. This paper describes a simple yet accurate method for the assessment of the biovolume of planktonic microorganisms, which works with any image analysis system allowing for the measurement of linear distances and the estimation of the cross sectional area of an object from a 2D digital image. The proposed method is based on Archimedes’ principle about the relationship between the volume of a sphere and that of a cylinder in which the sphere is inscribed, plus a coefficient of ‘unellipticity’ introduced here. Validation and careful evaluation of the method are provided using a variety of approaches. The new method proved to be highly precise with all convex shapes characterised by approximate rotational symmetry, and combining it with an existing method specific for highly concave or branched shapes allows covering the great majority of cases with good reliability. Thanks to its accuracy, consistency, and low resources demand, the new method can conveniently be used in substitution of any extant method designed for convex shapes, and can readily be coupled with automated cell imaging technologies, including state-of-the-art flow-through imaging devices. PMID:27195667

  5. A hybrid Boundary Element Unstructured Transmission-line (BEUT) method for accurate 2D electromagnetic simulation

    NASA Astrophysics Data System (ADS)

    Simmons, Daniel; Cools, Kristof; Sewell, Phillip

    2016-11-01

    Time domain electromagnetic simulation tools have the ability to model transient, wide-band applications, and non-linear problems. The Boundary Element Method (BEM) and the Transmission Line Modeling (TLM) method are both well established numerical techniques for simulating time-varying electromagnetic fields. The former surface based method can accurately describe outwardly radiating fields from piecewise uniform objects and efficiently deals with large domains filled with homogeneous media. The latter volume based method can describe inhomogeneous and non-linear media and has been proven to be unconditionally stable. Furthermore, the Unstructured TLM (UTLM) enables modelling of geometrically complex objects by using triangular meshes which removes staircasing and unnecessary extensions of the simulation domain. The hybridization of BEM and UTLM which is described in this paper is named the Boundary Element Unstructured Transmission-line (BEUT) method. It incorporates the advantages of both methods. The theory and derivation of the 2D BEUT method is described in this paper, along with any relevant implementation details. The method is corroborated by studying its correctness and efficiency compared to the traditional UTLM method when applied to complex problems such as the transmission through a system of Luneburg lenses and the modelling of antenna radomes for use in wireless communications.

  6. A simple and accurate resist parameter extraction method for sub-80-nm DRAM patterns

    NASA Astrophysics Data System (ADS)

    Lee, Sook; Hwang, Chan; Park, Dong-Woon; Kim, In-Sung; Kim, Ho-Chul; Woo, Sang-Gyun; Cho, Han-Ku; Moon, Joo-Tae

    2004-05-01

    Due to the polarization effect of high NA lithography, the consideration of resist effect in lithography simulation becomes increasingly important. In spite of the importance of resist simulation, many process engineers are reluctant to consider resist effect in lithography simulation due to time-consuming procedure to extract required resist parameters and the uncertainty of measurement of some parameters. Weiss suggested simplified development model, and this model does not require the complex kinetic parameters. For the device fabrication engineers, there is a simple and accurate parameter extraction and optimizing method using Weiss model. This method needs refractive index, Dill"s parameters and development rate monitoring (DRM) data in parameter extraction. The parameters extracted using referred sequence is not accurate, so that we have to optimize the parameters to fit the critical dimension scanning electron microscopy (CD SEM) data of line and space patterns. Hence, the FiRM of Sigma-C is utilized as a resist parameter-optimizing program. According to our study, the illumination shape, the aberration and the pupil mesh point have a large effect on the accuracy of resist parameter in optimization. To obtain the optimum parameters, we need to find the saturated mesh points in terms of normalized intensity log slope (NILS) prior to an optimization. The simulation results using the optimized parameters by this method shows good agreement with experiments for iso-dense bias, Focus-Exposure Matrix data and sub 80nm device pattern simulation.

  7. Induced Dual-Nanospray: A Novel Internal Calibration Method for Convenient and Accurate Mass Measurement

    NASA Astrophysics Data System (ADS)

    Li, Yafeng; Zhang, Ning; Zhou, Yueming; Wang, Jianing; Zhang, Yiming; Wang, Jiyun; Xiong, Caiqiao; Chen, Suming; Nie, Zongxiu

    2013-09-01

    Accurate mass information is of great importance in the determination of unknown compounds. An effective and easy-to-control internal mass calibration method will dramatically benefit accurate mass measurement. Here we reported a simple induced dual-nanospray internal calibration device which has the following three advantages: (1) the two sprayers are in the same alternating current field; thus both reference ions and sample ions can be simultaneously generated and recorded. (2) It is very simple and can be easily assembled. Just two metal tubes, two nanosprayers, and an alternating current power supply are included. (3) With the low-flow-rate character and the versatility of nanoESI, this calibration method is capable of calibrating various samples, even untreated complex samples such as urine and other biological samples with small sample volumes. The calibration errors are around 1 ppm in positive ion mode and 3 ppm in negative ion mode with good repeatability. This new internal calibration method opens up new possibilities in the determination of unknown compounds, and it has great potential for the broad applications in biological and chemical analysis.

  8. Accurate Adaptive Level Set Method and Sharpening Technique for Three Dimensional Deforming Interfaces

    NASA Technical Reports Server (NTRS)

    Kim, Hyoungin; Liou, Meng-Sing

    2011-01-01

    In this paper, we demonstrate improved accuracy of the level set method for resolving deforming interfaces by proposing two key elements: (1) accurate level set solutions on adapted Cartesian grids by judiciously choosing interpolation polynomials in regions of different grid levels and (2) enhanced reinitialization by an interface sharpening procedure. The level set equation is solved using a fifth order WENO scheme or a second order central differencing scheme depending on availability of uniform stencils at each grid point. Grid adaptation criteria are determined so that the Hamiltonian functions at nodes adjacent to interfaces are always calculated by the fifth order WENO scheme. This selective usage between the fifth order WENO and second order central differencing schemes is confirmed to give more accurate results compared to those in literature for standard test problems. In order to further improve accuracy especially near thin filaments, we suggest an artificial sharpening method, which is in a similar form with the conventional re-initialization method but utilizes sign of curvature instead of sign of the level set function. Consequently, volume loss due to numerical dissipation on thin filaments is remarkably reduced for the test problems

  9. A fast GNU method to draw accurate scientific illustrations for taxonomy.

    PubMed

    Montesanto, Giuseppe

    2015-01-01

    Nowadays only digital figures are accepted by the most important journals of taxonomy. These may be produced by scanning conventional drawings, made with high precision technical ink-pens, which normally use capillary cartridge and various line widths. Digital drawing techniques that use vector graphics, have already been described in literature to support scientists in drawing figures and plates for scientific illustrations; these techniques use many different software and hardware devices. The present work gives step-by-step instructions on how to make accurate line drawings with a new procedure that uses bitmap graphics with the GNU Image Manipulation Program (GIMP). This method is noteworthy: it is very accurate, producing detailed lines at the highest resolution; the raster lines appear as realistic ink-made drawings; it is faster than the traditional way of making illustrations; everyone can use this simple technique; this method is completely free as it does not use expensive and licensed software and it can be used with different operating systems. The method has been developed drawing figures of terrestrial isopods and some examples are here given.

  10. A fast GNU method to draw accurate scientific illustrations for taxonomy

    PubMed Central

    Montesanto, Giuseppe

    2015-01-01

    Abstract Nowadays only digital figures are accepted by the most important journals of taxonomy. These may be produced by scanning conventional drawings, made with high precision technical ink-pens, which normally use capillary cartridge and various line widths. Digital drawing techniques that use vector graphics, have already been described in literature to support scientists in drawing figures and plates for scientific illustrations; these techniques use many different software and hardware devices. The present work gives step-by-step instructions on how to make accurate line drawings with a new procedure that uses bitmap graphics with the GNU Image Manipulation Program (GIMP). This method is noteworthy: it is very accurate, producing detailed lines at the highest resolution; the raster lines appear as realistic ink-made drawings; it is faster than the traditional way of making illustrations; everyone can use this simple technique; this method is completely free as it does not use expensive and licensed software and it can be used with different operating systems. The method has been developed drawing figures of terrestrial isopods and some examples are here given. PMID:26261449

  11. Joint iris boundary detection and fit: a real-time method for accurate pupil tracking.

    PubMed

    Barbosa, Marconi; James, Andrew C

    2014-08-01

    A range of applications in visual science rely on accurate tracking of the human pupil's movement and contraction in response to light. While the literature for independent contour detection and fitting of the iris-pupil boundary is vast, a joint approach, in which it is assumed that the pupil has a given geometric shape has been largely overlooked. We present here a global method for simultaneously finding and fitting of an elliptic or circular contour against a dark interior, which produces consistently accurate results even under non-ideal recording conditions, such as reflections near and over the boundary, droopy eye lids, or the sudden formation of tears. The specific form of the proposed optimization problem allows us to write down closed analytic formulae for the gradient and the Hessian of the objective function. Moreover, both the objective function and its derivatives can be cast into vectorized form, making the proposed algorithm significantly faster than its closest relative in the literature. We compare methods in multiple ways, both analytically and numerically, using real iris images as well as idealizations of the iris for which the ground truth boundary is precisely known. The method proposed here is illustrated under challenging recording conditions and it is shown to be robust. PMID:25136477

  12. A new cation-exchange method for accurate field speciation of hexavalent chromium

    USGS Publications Warehouse

    Ball, J.W.; McCleskey, R.B.

    2003-01-01

    A new method for field speciation of Cr(VI) has been developed to meet present stringent regulatory standards and to overcome the limitations of existing methods. The method consists of passing a water sample through strong acid cation-exchange resin at the field site, where Cr(III) is retained while Cr(VI) passes into the effluent and is preserved for later determination. The method is simple, rapid, portable, and accurate, and makes use of readily available, inexpensive materials. Cr(VI) concentrations are determined later in the laboratory using any elemental analysis instrument sufficiently sensitive to measure the Cr(VI) concentrations of interest. The new method allows measurement of Cr(VI) concentrations as low as 0.05 ??g 1-1, storage of samples for at least several weeks prior to analysis, and use of readily available analytical instrumentation. Cr(VI) can be separated from Cr(III) between pH 2 and 11 at Cr(III)/Cr(VI) concentration ratios as high as 1000. The new method has demonstrated excellent comparability with two commonly used methods, the Hach Company direct colorimetric method and USEPA method 218.6. The new method is superior to the Hach direct colorimetric method owing to its relative sensitivity and simplicity. The new method is superior to USEPA method 218.6 in the presence of Fe(II) concentrations up to 1 mg 1-1 and Fe(III) concentrations up to 10 mg 1-1. Time stability of preserved samples is a significant advantage over the 24-h time constraint specified for USEPA method 218.6.

  13. Quick and accurate estimation of the elastic constants using the minimum image method

    NASA Astrophysics Data System (ADS)

    Tretiakov, Konstantin V.; Wojciechowski, Krzysztof W.

    2015-04-01

    A method for determining the elastic properties using the minimum image method (MIM) is proposed and tested on a model system of particles interacting by the Lennard-Jones (LJ) potential. The elastic constants of the LJ system are determined in the thermodynamic limit, N → ∞, using the Monte Carlo (MC) method in the NVT and NPT ensembles. The simulation results show that when determining the elastic constants, the contribution of long-range interactions cannot be ignored, because that would lead to erroneous results. In addition, the simulations have revealed that the inclusion of further interactions of each particle with all its minimum image neighbors even in case of small systems leads to results which are very close to the values of elastic constants in the thermodynamic limit. This enables one for a quick and accurate estimation of the elastic constants using very small samples.

  14. A model for the accurate computation of the lateral scattering of protons in water.

    PubMed

    Bellinzona, E V; Ciocca, M; Embriaco, A; Ferrari, A; Fontana, A; Mairani, A; Parodi, K; Rotondi, A; Sala, P; Tessonnier, T

    2016-02-21

    A pencil beam model for the calculation of the lateral scattering in water of protons for any therapeutic energy and depth is presented. It is based on the full Molière theory, taking into account the energy loss and the effects of mixtures and compounds. Concerning the electromagnetic part, the model has no free parameters and is in very good agreement with the FLUKA Monte Carlo (MC) code. The effects of the nuclear interactions are parametrized with a two-parameter tail function, adjusted on MC data calculated with FLUKA. The model, after the convolution with the beam and the detector response, is in agreement with recent proton data in water from HIT. The model gives results with the same accuracy of the MC codes based on Molière theory, with a much shorter computing time.

  15. A model for the accurate computation of the lateral scattering of protons in water

    NASA Astrophysics Data System (ADS)

    Bellinzona, E. V.; Ciocca, M.; Embriaco, A.; Ferrari, A.; Fontana, A.; Mairani, A.; Parodi, K.; Rotondi, A.; Sala, P.; Tessonnier, T.

    2016-02-01

    A pencil beam model for the calculation of the lateral scattering in water of protons for any therapeutic energy and depth is presented. It is based on the full Molière theory, taking into account the energy loss and the effects of mixtures and compounds. Concerning the electromagnetic part, the model has no free parameters and is in very good agreement with the FLUKA Monte Carlo (MC) code. The effects of the nuclear interactions are parametrized with a two-parameter tail function, adjusted on MC data calculated with FLUKA. The model, after the convolution with the beam and the detector response, is in agreement with recent proton data in water from HIT. The model gives results with the same accuracy of the MC codes based on Molière theory, with a much shorter computing time.

  16. Computational Methods for Ideal Magnetohydrodynamics

    NASA Astrophysics Data System (ADS)

    Kercher, Andrew D.

    Numerical schemes for the ideal magnetohydrodynamics (MHD) are widely used for modeling space weather and astrophysical flows. They are designed to resolve the different waves that propagate through a magnetohydro fluid, namely, the fast, Alfven, slow, and entropy waves. Numerical schemes for ideal magnetohydrodynamics that are based on the standard finite volume (FV) discretization exhibit pseudo-convergence in which non-regular waves no longer exist only after heavy grid refinement. A method is described for obtaining solutions for coplanar and near coplanar cases that consist of only regular waves, independent of grid refinement. The method, referred to as Compound Wave Modification (CWM), involves removing the flux associated with non-regular structures and can be used for simulations in two- and three-dimensions because it does not require explicitly tracking an Alfven wave. For a near coplanar case, and for grids with 213 points or less, we find root-mean-square-errors (RMSEs) that are as much as 6 times smaller. For the coplanar case, in which non-regular structures will exist at all levels of grid refinement for standard FV schemes, the RMSE is as much as 25 times smaller. A multidimensional ideal MHD code has been implemented for simulations on graphics processing units (GPUs). Performance measurements were conducted for both the NVIDIA GeForce GTX Titan and Intel Xeon E5645 processor. The GPU is shown to perform one to two orders of magnitude greater than the CPU when using a single core, and two to three times greater than when run in parallel with OpenMP. Performance comparisons are made for two methods of storing data on the GPU. The first approach stores data as an Array of Structures (AoS), e.g., a point coordinate array of size 3 x n is iterated over. The second approach stores data as a Structure of Arrays (SoA), e.g. three separate arrays of size n are iterated over simultaneously. For an AoS, coalescing does not occur, reducing memory efficiency

  17. Quick, Accurate, Smart: 3D Computer Vision Technology Helps Assessing Confined Animals’ Behaviour

    PubMed Central

    Calderara, Simone; Pistocchi, Simone; Cucchiara, Rita; Podaliri-Vulpiani, Michele; Messori, Stefano; Ferri, Nicola

    2016-01-01

    Mankind directly controls the environment and lifestyles of several domestic species for purposes ranging from production and research to conservation and companionship. These environments and lifestyles may not offer these animals the best quality of life. Behaviour is a direct reflection of how the animal is coping with its environment. Behavioural indicators are thus among the preferred parameters to assess welfare. However, behavioural recording (usually from video) can be very time consuming and the accuracy and reliability of the output rely on the experience and background of the observers. The outburst of new video technology and computer image processing gives the basis for promising solutions. In this pilot study, we present a new prototype software able to automatically infer the behaviour of dogs housed in kennels from 3D visual data and through structured machine learning frameworks. Depth information acquired through 3D features, body part detection and training are the key elements that allow the machine to recognise postures, trajectories inside the kennel and patterns of movement that can be later labelled at convenience. The main innovation of the software is its ability to automatically cluster frequently observed temporal patterns of movement without any pre-set ethogram. Conversely, when common patterns are defined through training, a deviation from normal behaviour in time or between individuals could be assessed. The software accuracy in correctly detecting the dogs’ behaviour was checked through a validation process. An automatic behaviour recognition system, independent from human subjectivity, could add scientific knowledge on animals’ quality of life in confinement as well as saving time and resources. This 3D framework was designed to be invariant to the dog’s shape and size and could be extended to farm, laboratory and zoo quadrupeds in artificial housing. The computer vision technique applied to this software is innovative in non

  18. Quick, Accurate, Smart: 3D Computer Vision Technology Helps Assessing Confined Animals' Behaviour.

    PubMed

    Barnard, Shanis; Calderara, Simone; Pistocchi, Simone; Cucchiara, Rita; Podaliri-Vulpiani, Michele; Messori, Stefano; Ferri, Nicola

    2016-01-01

    Mankind directly controls the environment and lifestyles of several domestic species for purposes ranging from production and research to conservation and companionship. These environments and lifestyles may not offer these animals the best quality of life. Behaviour is a direct reflection of how the animal is coping with its environment. Behavioural indicators are thus among the preferred parameters to assess welfare. However, behavioural recording (usually from video) can be very time consuming and the accuracy and reliability of the output rely on the experience and background of the observers. The outburst of new video technology and computer image processing gives the basis for promising solutions. In this pilot study, we present a new prototype software able to automatically infer the behaviour of dogs housed in kennels from 3D visual data and through structured machine learning frameworks. Depth information acquired through 3D features, body part detection and training are the key elements that allow the machine to recognise postures, trajectories inside the kennel and patterns of movement that can be later labelled at convenience. The main innovation of the software is its ability to automatically cluster frequently observed temporal patterns of movement without any pre-set ethogram. Conversely, when common patterns are defined through training, a deviation from normal behaviour in time or between individuals could be assessed. The software accuracy in correctly detecting the dogs' behaviour was checked through a validation process. An automatic behaviour recognition system, independent from human subjectivity, could add scientific knowledge on animals' quality of life in confinement as well as saving time and resources. This 3D framework was designed to be invariant to the dog's shape and size and could be extended to farm, laboratory and zoo quadrupeds in artificial housing. The computer vision technique applied to this software is innovative in non

  19. Computational Chemical Imaging for Cardiovascular Pathology: Chemical Microscopic Imaging Accurately Determines Cardiac Transplant Rejection

    PubMed Central

    Tiwari, Saumya; Reddy, Vijaya B.; Bhargava, Rohit; Raman, Jaishankar

    2015-01-01

    Rejection is a common problem after cardiac transplants leading to significant number of adverse events and deaths, particularly in the first year of transplantation. The gold standard to identify rejection is endomyocardial biopsy. This technique is complex, cumbersome and requires a lot of expertise in the correct interpretation of stained biopsy sections. Traditional histopathology cannot be used actively or quickly during cardiac interventions or surgery. Our objective was to develop a stain-less approach using an emerging technology, Fourier transform infrared (FT-IR) spectroscopic imaging to identify different components of cardiac tissue by their chemical and molecular basis aided by computer recognition, rather than by visual examination using optical microscopy. We studied this technique in assessment of cardiac transplant rejection to evaluate efficacy in an example of complex cardiovascular pathology. We recorded data from human cardiac transplant patients’ biopsies, used a Bayesian classification protocol and developed a visualization scheme to observe chemical differences without the need of stains or human supervision. Using receiver operating characteristic curves, we observed probabilities of detection greater than 95% for four out of five histological classes at 10% probability of false alarm at the cellular level while correctly identifying samples with the hallmarks of the immune response in all cases. The efficacy of manual examination can be significantly increased by observing the inherent biochemical changes in tissues, which enables us to achieve greater diagnostic confidence in an automated, label-free manner. We developed a computational pathology system that gives high contrast images and seems superior to traditional staining procedures. This study is a prelude to the development of real time in situ imaging systems, which can assist interventionists and surgeons actively during procedures. PMID:25932912

  20. Quick, Accurate, Smart: 3D Computer Vision Technology Helps Assessing Confined Animals' Behaviour.

    PubMed

    Barnard, Shanis; Calderara, Simone; Pistocchi, Simone; Cucchiara, Rita; Podaliri-Vulpiani, Michele; Messori, Stefano; Ferri, Nicola

    2016-01-01

    Mankind directly controls the environment and lifestyles of several domestic species for purposes ranging from production and research to conservation and companionship. These environments and lifestyles may not offer these animals the best quality of life. Behaviour is a direct reflection of how the animal is coping with its environment. Behavioural indicators are thus among the preferred parameters to assess welfare. However, behavioural recording (usually from video) can be very time consuming and the accuracy and reliability of the output rely on the experience and background of the observers. The outburst of new video technology and computer image processing gives the basis for promising solutions. In this pilot study, we present a new prototype software able to automatically infer the behaviour of dogs housed in kennels from 3D visual data and through structured machine learning frameworks. Depth information acquired through 3D features, body part detection and training are the key elements that allow the machine to recognise postures, trajectories inside the kennel and patterns of movement that can be later labelled at convenience. The main innovation of the software is its ability to automatically cluster frequently observed temporal patterns of movement without any pre-set ethogram. Conversely, when common patterns are defined through training, a deviation from normal behaviour in time or between individuals could be assessed. The software accuracy in correctly detecting the dogs' behaviour was checked through a validation process. An automatic behaviour recognition system, independent from human subjectivity, could add scientific knowledge on animals' quality of life in confinement as well as saving time and resources. This 3D framework was designed to be invariant to the dog's shape and size and could be extended to farm, laboratory and zoo quadrupeds in artificial housing. The computer vision technique applied to this software is innovative in non

  1. An accurate and scalable O(N) algorithm for First-Principles Molecular Dynamics computations on petascale computers and beyond

    NASA Astrophysics Data System (ADS)

    Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

    2014-03-01

    We present a truly scalable First-Principles Molecular Dynamics algorithm with O(N) complexity and fully controllable accuracy, capable of simulating systems of sizes that were previously impossible with this degree of accuracy. By avoiding global communication, we have extended W. Kohn's condensed matter ``nearsightedness'' principle to a practical computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic wavefunctions are confined, and a cutoff beyond which the components of the overlap matrix can be omitted when computing selected elements of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to 100,000 atoms on 100,000 processors, with a wall-clock time of the order of one minute per molecular dynamics time step. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  2. Simulation methods for advanced scientific computing

    SciTech Connect

    Booth, T.E.; Carlson, J.A.; Forster, R.A.

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The objective of the project was to create effective new algorithms for solving N-body problems by computer simulation. The authors concentrated on developing advanced classical and quantum Monte Carlo techniques. For simulations of phase transitions in classical systems, they produced a framework generalizing the famous Swendsen-Wang cluster algorithms for Ising and Potts models. For spin-glass-like problems, they demonstrated the effectiveness of an extension of the multicanonical method for the two-dimensional, random bond Ising model. For quantum mechanical systems, they generated a new method to compute the ground-state energy of systems of interacting electrons. They also improved methods to compute excited states when the diffusion quantum Monte Carlo method is used and to compute longer time dynamics when the stationary phase quantum Monte Carlo method is used.

  3. A Computer-Assisted Method of Counseling.

    ERIC Educational Resources Information Center

    Parente, Frederick J.; And Others

    1981-01-01

    A computer-assisted method of counseling was applied to cases of stuttering and hypertension. Although both symptom complexes had previously resisted therapy, results indicated that computer-assisted counseling eliminated the stuttering and reduced diastolic blood pressure to normal levels. (Author)

  4. Computational Methods for Collisional Plasma Physics

    SciTech Connect

    Lasinski, B F; Larson, D J; Hewett, D W; Langdon, A B; Still, C H

    2004-02-18

    Modeling the high density, high temperature plasmas produced by intense laser or particle beams requires accurate simulation of a large range of plasma collisionality. Current simulation algorithms accurately and efficiently model collisionless and collision-dominated plasmas. The important parameter regime between these extremes, semi-collisional plasmas, has been inadequately addressed to date. LLNL efforts to understand and harness high energy-density physics phenomena for stockpile stewardship require accurate simulation of such plasmas. We have made significant progress towards our goal: building a new modeling capability to accurately simulate the full range of collisional plasma physics phenomena. Our project has developed a computer model using a two-pronged approach that involves a new adaptive-resolution, ''smart'' particle-in-cell algorithm: complex particle kinetics (CPK); and developing a robust 3D massively parallel plasma production code Z3 with collisional extensions. Our new CPK algorithms expand the function of point particles in traditional plasma PIC models by including finite size and internal dynamics. This project has enhanced LLNL's competency in computational plasma physics and contributed to LLNL's expertise and forefront position in plasma modeling. The computational models developed will be applied to plasma problems of interest to LLNL's stockpile stewardship mission. Such problems include semi-collisional behavior in hohlraums, high-energy-density physics experiments, and the physics of high altitude nuclear explosions (HANE). Over the course of this LDRD project, the world's largest fully electromagnetic PIC calculation was run, enabled by the adaptation of Z3 to the Advanced Simulation and Computing (ASCI) White system. This milestone calculation simulated an entire laser illumination speckle, brought new realism to laser-plasma interaction simulations, and was directly applicable to laser target physics. For the first time, magnetic

  5. On accurate computations of slowly convergent atomic properties in few-electron ions and electron-electron correlations

    NASA Astrophysics Data System (ADS)

    Frolov, Alexei M.; Wardlaw, David M.

    2016-09-01

    We discuss an approach to accurate numerical computations of slowly convergent properties in two-electron atoms/ions which include the negatively charged Ps- ( e - e + e -) and H- ions, He atom and positively charged, helium-like ions from Li+ to Ni26+. All these ions are considered in their ground 11S-state(s). The slowly convergent properties selected in this study include the electron-nulceus ( r 2k eN) and electron-electron ( r 2k ee) expectation values for k = 2, 3, 4 and 5.

  6. Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

    PubMed

    Celeste, Ricardo; Maringolo, Milena P; Comar, Moacyr; Viana, Rommel B; Guimarães, Amanda R; Haiduke, Roberto L A; da Silva, Albérico B F

    2015-10-01

    Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

  7. Spectral Methods for Computational Fluid Dynamics

    NASA Technical Reports Server (NTRS)

    Zang, T. A.; Streett, C. L.; Hussaini, M. Y.

    1994-01-01

    As a tool for large-scale computations in fluid dynamics, spectral methods were prophesized in 1944, born in 1954, virtually buried in the mid-1960's, resurrected in 1969, evangalized in the 1970's, and catholicized in the 1980's. The use of spectral methods for meteorological problems was proposed by Blinova in 1944 and the first numerical computations were conducted by Silberman (1954). By the early 1960's computers had achieved sufficient power to permit calculations with hundreds of degrees of freedom. For problems of this size the traditional way of computing the nonlinear terms in spectral methods was expensive compared with finite-difference methods. Consequently, spectral methods fell out of favor. The expense of computing nonlinear terms remained a severe drawback until Orszag (1969) and Eliasen, Machenauer, and Rasmussen (1970) developed the transform methods that still form the backbone of many large-scale spectral computations. The original proselytes of spectral methods were meteorologists involved in global weather modeling and fluid dynamicists investigating isotropic turbulence. The converts who were inspired by the successes of these pioneers remained, for the most part, confined to these and closely related fields throughout the 1970's. During that decade spectral methods appeared to be well-suited only for problems governed by ordinary diSerential eqllations or by partial differential equations with periodic boundary conditions. And, of course, the solution itself needed to be smooth. Some of the obstacles to wider application of spectral methods were: (1) poor resolution of discontinuous solutions; (2) inefficient implementation of implicit methods; and (3) drastic geometric constraints. All of these barriers have undergone some erosion during the 1980's, particularly the latter two. As a result, the applicability and appeal of spectral methods for computational fluid dynamics has broadened considerably. The motivation for the use of spectral

  8. 3'READS+, a sensitive and accurate method for 3' end sequencing of polyadenylated RNA.

    PubMed

    Zheng, Dinghai; Liu, Xiaochuan; Tian, Bin

    2016-10-01

    Sequencing of the 3' end of poly(A)(+) RNA identifies cleavage and polyadenylation sites (pAs) and measures transcript expression. We previously developed a method, 3' region extraction and deep sequencing (3'READS), to address mispriming issues that often plague 3' end sequencing. Here we report a new version, named 3'READS+, which has vastly improved accuracy and sensitivity. Using a special locked nucleic acid oligo to capture poly(A)(+) RNA and to remove the bulk of the poly(A) tail, 3'READS+ generates RNA fragments with an optimal number of terminal A's that balance data quality and detection of genuine pAs. With improved RNA ligation steps for efficiency, the method shows much higher sensitivity (over two orders of magnitude) compared to the previous version. Using 3'READS+, we have uncovered a sizable fraction of previously overlooked pAs located next to or within a stretch of adenylate residues in human genes and more accurately assessed the frequency of alternative cleavage and polyadenylation (APA) in HeLa cells (∼50%). 3'READS+ will be a useful tool to accurately study APA and to analyze gene expression by 3' end counting, especially when the amount of input total RNA is limited. PMID:27512124

  9. 3'READS+, a sensitive and accurate method for 3' end sequencing of polyadenylated RNA.

    PubMed

    Zheng, Dinghai; Liu, Xiaochuan; Tian, Bin

    2016-10-01

    Sequencing of the 3' end of poly(A)(+) RNA identifies cleavage and polyadenylation sites (pAs) and measures transcript expression. We previously developed a method, 3' region extraction and deep sequencing (3'READS), to address mispriming issues that often plague 3' end sequencing. Here we report a new version, named 3'READS+, which has vastly improved accuracy and sensitivity. Using a special locked nucleic acid oligo to capture poly(A)(+) RNA and to remove the bulk of the poly(A) tail, 3'READS+ generates RNA fragments with an optimal number of terminal A's that balance data quality and detection of genuine pAs. With improved RNA ligation steps for efficiency, the method shows much higher sensitivity (over two orders of magnitude) compared to the previous version. Using 3'READS+, we have uncovered a sizable fraction of previously overlooked pAs located next to or within a stretch of adenylate residues in human genes and more accurately assessed the frequency of alternative cleavage and polyadenylation (APA) in HeLa cells (∼50%). 3'READS+ will be a useful tool to accurately study APA and to analyze gene expression by 3' end counting, especially when the amount of input total RNA is limited.

  10. Computer-aided methods of determining thyristor thermal transients

    SciTech Connect

    Lu, E.; Bronner, G.

    1988-08-01

    An accurate tracing of the thyristor thermal response is investigated. This paper offers several alternatives for thermal modeling and analysis by using an electrical circuit analog: topological method, convolution integral method, etc. These methods are adaptable to numerical solutions and well suited to the use of the digital computer. The thermal analysis of thyristors was performed for the 1000 MVA converter system at the Princeton Plasma Physics Laboratory. Transient thermal impedance curves for individual thyristors in a given cooling arrangement were known from measurements and from manufacturer's data. The analysis pertains to almost any loading case, and the results are obtained in a numerical or a graphical format. 6 refs., 9 figs.

  11. Computational Chemistry Using Modern Electronic Structure Methods

    ERIC Educational Resources Information Center

    Bell, Stephen; Dines, Trevor J.; Chowdhry, Babur Z.; Withnall, Robert

    2007-01-01

    Various modern electronic structure methods are now days used to teach computational chemistry to undergraduate students. Such quantum calculations can now be easily used even for large size molecules.

  12. Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials.

    PubMed

    Vela, Sergi; Fumanal, Maria; Ribas-Arino, Jordi; Robert, Vincent

    2015-07-01

    The DFT + U methodology is regarded as one of the most-promising strategies to treat the solid state of molecular materials, as it may provide good energetic accuracy at a moderate computational cost. However, a careful parametrization of the U-term is mandatory since the results may be dramatically affected by the selected value. Herein, we benchmarked the Hubbard-like U-term for seven Fe(ii)N6-based pseudo-octahedral spin crossover (SCO) compounds, using as a reference an estimation of the electronic enthalpy difference (ΔHelec) extracted from experimental data (T1/2, ΔS and ΔH). The parametrized U-value obtained for each of those seven compounds ranges from 2.37 eV to 2.97 eV, with an average value of U = 2.65 eV. Interestingly, we have found that this average value can be taken as a good starting point since it leads to an unprecedented mean absolute error (MAE) of only 4.3 kJ mol(-1) in the evaluation of ΔHelec for the studied compounds. Moreover, by comparing our results on the solid state and the gas phase of the materials, we quantify the influence of the intermolecular interactions on the relative stability of the HS and LS states, with an average effect of ca. 5 kJ mol(-1), whose sign cannot be generalized. Overall, the findings reported in this manuscript pave the way for future studies devoted to understand the crystalline phase of SCO compounds, or the adsorption of individual molecules on organic or metallic surfaces, in which the rational incorporation of the U-term within DFT + U yields the required energetic accuracy that is dramatically missing when using bare-DFT functionals.

  13. Generalized weighted ratio method for accurate turbidity measurement over a wide range.

    PubMed

    Liu, Hongbo; Yang, Ping; Song, Hong; Guo, Yilu; Zhan, Shuyue; Huang, Hui; Wang, Hangzhou; Tao, Bangyi; Mu, Quanquan; Xu, Jing; Li, Dejun; Chen, Ying

    2015-12-14

    Turbidity measurement is important for water quality assessment, food safety, medicine, ocean monitoring, etc. In this paper, a method that accurately estimates the turbidity over a wide range is proposed, where the turbidity of the sample is represented as a weighted ratio of the scattered light intensities at a series of angles. An improvement in the accuracy is achieved by expanding the structure of the ratio function, thus adding more flexibility to the turbidity-intensity fitting. Experiments have been carried out with an 850 nm laser and a power meter fixed on a turntable to measure the light intensity at different angles. The results show that the relative estimation error of the proposed method is 0.58% on average for a four-angle intensity combination for all test samples with a turbidity ranging from 160 NTU to 4000 NTU.

  14. Fast and accurate numerical method for predicting gas chromatography retention time.

    PubMed

    Claumann, Carlos Alberto; Wüst Zibetti, André; Bolzan, Ariovaldo; Machado, Ricardo A F; Pinto, Leonel Teixeira

    2015-08-01

    Predictive modeling for gas chromatography compound retention depends on the retention factor (ki) and on the flow of the mobile phase. Thus, different approaches for determining an analyte ki in column chromatography have been developed. The main one is based on the thermodynamic properties of the component and on the characteristics of the stationary phase. These models can be used to estimate the parameters and to optimize the programming of temperatures, in gas chromatography, for the separation of compounds. Different authors have proposed the use of numerical methods for solving these models, but these methods demand greater computational time. Hence, a new method for solving the predictive modeling of analyte retention time is presented. This algorithm is an alternative to traditional methods because it transforms its attainments into root determination problems within defined intervals. The proposed approach allows for tr calculation, with accuracy determined by the user of the methods, and significant reductions in computational time; it can also be used to evaluate the performance of other prediction methods.

  15. Computational methods for global/local analysis

    NASA Technical Reports Server (NTRS)

    Ransom, Jonathan B.; Mccleary, Susan L.; Aminpour, Mohammad A.; Knight, Norman F., Jr.

    1992-01-01

    Computational methods for global/local analysis of structures which include both uncoupled and coupled methods are described. In addition, global/local analysis methodology for automatic refinement of incompatible global and local finite element models is developed. Representative structural analysis problems are presented to demonstrate the global/local analysis methods.

  16. Accurate geometric characterization of gold nanorod ensemble by an inverse extinction/scattering spectroscopic method.

    PubMed

    Xu, Ninghan; Bai, Benfeng; Tan, Qiaofeng; Jin, Guofan

    2013-09-01

    Aspect ratio, width, and end-cap factor are three critical parameters defined to characterize the geometry of metallic nanorod (NR). In our previous work [Opt. Express 21, 2987 (2013)], we reported an optical extinction spectroscopic (OES) method that can measure the aspect ratio distribution of gold NR ensembles effectively and statistically. However, the measurement accuracy was found to depend on the estimate of the width and end-cap factor of the nanorod, which unfortunately cannot be determined by the OES method itself. In this work, we propose to improve the accuracy of the OES method by applying an auxiliary scattering measurement of the NR ensemble which can help to estimate the mean width of the gold NRs effectively. This so-called optical extinction/scattering spectroscopic (OESS) method can fast characterize the aspect ratio distribution as well as the mean width of gold NR ensembles simultaneously. By comparing with the transmission electron microscopy experimentally, the OESS method shows the advantage of determining two of the three critical parameters of the NR ensembles (i.e., the aspect ratio and the mean width) more accurately and conveniently than the OES method.

  17. Spectroscopic Method for Fast and Accurate Group A Streptococcus Bacteria Detection.

    PubMed

    Schiff, Dillon; Aviv, Hagit; Rosenbaum, Efraim; Tischler, Yaakov R

    2016-02-16

    Rapid and accurate detection of pathogens is paramount to human health. Spectroscopic techniques have been shown to be viable methods for detecting various pathogens. Enhanced methods of Raman spectroscopy can discriminate unique bacterial signatures; however, many of these require precise conditions and do not have in vivo replicability. Common biological detection methods such as rapid antigen detection tests have high specificity but do not have high sensitivity. Here we developed a new method of bacteria detection that is both highly specific and highly sensitive by combining the specificity of antibody staining and the sensitivity of spectroscopic characterization. Bacteria samples, treated with a fluorescent antibody complex specific to Streptococcus pyogenes, were volumetrically normalized according to their Raman bacterial signal intensity and characterized for fluorescence, eliciting a positive result for samples containing Streptococcus pyogenes and a negative result for those without. The normalized fluorescence intensity of the Streptococcus pyogenes gave a signal that is up to 16.4 times higher than that of other bacteria samples for bacteria stained in solution and up to 12.7 times higher in solid state. This method can be very easily replicated for other bacteria species using suitable antibody-dye complexes. In addition, this method shows viability for in vivo detection as it requires minute amounts of bacteria, low laser excitation power, and short integration times in order to achieve high signal.

  18. Spectroscopic Method for Fast and Accurate Group A Streptococcus Bacteria Detection.

    PubMed

    Schiff, Dillon; Aviv, Hagit; Rosenbaum, Efraim; Tischler, Yaakov R

    2016-02-16

    Rapid and accurate detection of pathogens is paramount to human health. Spectroscopic techniques have been shown to be viable methods for detecting various pathogens. Enhanced methods of Raman spectroscopy can discriminate unique bacterial signatures; however, many of these require precise conditions and do not have in vivo replicability. Common biological detection methods such as rapid antigen detection tests have high specificity but do not have high sensitivity. Here we developed a new method of bacteria detection that is both highly specific and highly sensitive by combining the specificity of antibody staining and the sensitivity of spectroscopic characterization. Bacteria samples, treated with a fluorescent antibody complex specific to Streptococcus pyogenes, were volumetrically normalized according to their Raman bacterial signal intensity and characterized for fluorescence, eliciting a positive result for samples containing Streptococcus pyogenes and a negative result for those without. The normalized fluorescence intensity of the Streptococcus pyogenes gave a signal that is up to 16.4 times higher than that of other bacteria samples for bacteria stained in solution and up to 12.7 times higher in solid state. This method can be very easily replicated for other bacteria species using suitable antibody-dye complexes. In addition, this method shows viability for in vivo detection as it requires minute amounts of bacteria, low laser excitation power, and short integration times in order to achieve high signal. PMID:26752013

  19. [A New Method of Accurately Extracting Spectral Values for Discrete Sampling Points].

    PubMed

    Lü, Zhen-zhen; Liu, Guang-ming; Yang, Jin-song

    2015-08-01

    In the establishment of remote sensing information inversion model, the actual measured data of discrete sampling points and the corresponding spectrum data to pixels of remote sensing image, are used to establish the relation, thus to realize the goal of information retrieval. Accurate extraction of spectrum value is very important to establish the remote sensing inversion mode. Converting target spot layer to ROI (region of interest) and then saving the ROI as ASCII is one of the methods that researchers often used to extract the spectral values. Analyzing the coordinate and spectrum values extracted using original coordinate in ENVI, we found that the extracted and original coordinate were not inconsistent and part of spectrum values not belong to the pixel containing the sampling point. The inversion model based on the above information cannot really reflect relationship between the target properties and spectral values; so that the model is meaningless. We equally divided the pixel into four parts and summed up the law. It was found that only when the sampling points distributed in the upper left corner of pixels, the extracted values were correct. On the basis of the above methods, this paper systematically studied the principle of extraction target coordinate and spectral values, and summarized the rule. A new method for extracting spectral parameters of the pixel that sampling point located in the environment of ENVI software. Firstly, pixel sampling point coordinates for any of the four corner points were extracted by the sample points with original coordinate in ENVI. Secondly, the sampling points were judged in which partition of pixel by comparing the absolute values of difference longitude and latitude of the original and extraction coordinates. Lastly, all points were adjusted to the upper left corner of pixels by symmetry principle and spectrum values were extracted by the same way in the first step. The results indicated that the extracted spectrum

  20. Computer controlled fluorometer device and method of operating same

    DOEpatents

    Kolber, Zbigniew; Falkowski, Paul

    1990-01-01

    A computer controlled fluorometer device and method of operating same, said device being made to include a pump flash source and a probe flash source and one or more sample chambers in combination with a light condenser lens system and associated filters and reflectors and collimators, as well as signal conditioning and monitoring means and a programmable computer means and a software programmable source of background irradiance that is operable according to the method of the invention to rapidly, efficiently and accurately measure photosynthetic activity by precisely monitoring and recording changes in fluorescence yield produced by a controlled series of predetermined cycles of probe and pump flashes from the respective probe and pump sources that are controlled by the computer means.

  1. Computer controlled fluorometer device and method of operating same

    DOEpatents

    Kolber, Z.; Falkowski, P.

    1990-07-17

    A computer controlled fluorometer device and method of operating same, said device being made to include a pump flash source and a probe flash source and one or more sample chambers in combination with a light condenser lens system and associated filters and reflectors and collimators, as well as signal conditioning and monitoring means and a programmable computer means and a software programmable source of background irradiance that is operable according to the method of the invention to rapidly, efficiently and accurately measure photosynthetic activity by precisely monitoring and recording changes in fluorescence yield produced by a controlled series of predetermined cycles of probe and pump flashes from the respective probe and pump sources that are controlled by the computer means. 13 figs.

  2. Efficient and accurate numerical methods for the Klein-Gordon-Schroedinger equations

    SciTech Connect

    Bao, Weizhu . E-mail: bao@math.nus.edu.sg; Yang, Li . E-mail: yangli@nus.edu.sg

    2007-08-10

    In this paper, we present efficient, unconditionally stable and accurate numerical methods for approximations of the Klein-Gordon-Schroedinger (KGS) equations with/without damping terms. The key features of our methods are based on: (i) the application of a time-splitting spectral discretization for a Schroedinger-type equation in KGS (ii) the utilization of Fourier pseudospectral discretization for spatial derivatives in the Klein-Gordon equation in KGS (iii) the adoption of solving the ordinary differential equations (ODEs) in phase space analytically under appropriate chosen transmission conditions between different time intervals or applying Crank-Nicolson/leap-frog for linear/nonlinear terms for time derivatives. The numerical methods are either explicit or implicit but can be solved explicitly, unconditionally stable, and of spectral accuracy in space and second-order accuracy in time. Moreover, they are time reversible and time transverse invariant when there is no damping terms in KGS, conserve (or keep the same decay rate of) the wave energy as that in KGS without (or with a linear) damping term, keep the same dynamics of the mean value of the meson field, and give exact results for the plane-wave solution. Extensive numerical tests are presented to confirm the above properties of our numerical methods for KGS. Finally, the methods are applied to study solitary-wave collisions in one dimension (1D), as well as dynamics of a 2D problem in KGS.

  3. An accurate clone-based haplotyping method by overlapping pool sequencing

    PubMed Central

    Li, Cheng; Cao, Changchang; Tu, Jing; Sun, Xiao

    2016-01-01

    Chromosome-long haplotyping of human genomes is important to identify genetic variants with differing gene expression, in human evolution studies, clinical diagnosis, and other biological and medical fields. Although several methods have realized haplotyping based on sequencing technologies or population statistics, accuracy and cost are factors that prohibit their wide use. Borrowing ideas from group testing theories, we proposed a clone-based haplotyping method by overlapping pool sequencing. The clones from a single individual were pooled combinatorially and then sequenced. According to the distinct pooling pattern for each clone in the overlapping pool sequencing, alleles for the recovered variants could be assigned to their original clones precisely. Subsequently, the clone sequences could be reconstructed by linking these alleles accordingly and assembling them into haplotypes with high accuracy. To verify the utility of our method, we constructed 130 110 clones in silico for the individual NA12878 and simulated the pooling and sequencing process. Ultimately, 99.9% of variants on chromosome 1 that were covered by clones from both parental chromosomes were recovered correctly, and 112 haplotype contigs were assembled with an N50 length of 3.4 Mb and no switch errors. A comparison with current clone-based haplotyping methods indicated our method was more accurate. PMID:27095193

  4. PACE: Pattern Accurate Computationally Efficient Bootstrapping for Timely Discovery of Cyber-Security Concepts

    SciTech Connect

    McNeil, Nikki C; Bridges, Robert A; Iannacone, Michael D; Czejdo, Bogdan; Perez, Nicolas E; Goodall, John R

    2013-01-01

    Public disclosure of important security information, such as knowledge of vulnerabilities or exploits, often occurs in blogs, tweets, mailing lists, and other online sources significantly before proper classification into structured databases. In order to facilitate timely discovery of such knowledge, we propose a novel semi-supervised learning algorithm, PACE, for identifying and classifying relevant entities in text sources. The main contribution of this paper is an enhancement of the traditional bootstrapping method for entity extraction by employing a time-memory trade-off that simultaneously circumvents a costly corpus search while strengthening pattern nomination, which should increase accuracy. An implementation in the cyber-security domain is discussed as well as challenges to Natural Language Processing imposed by the security domain.

  5. Accurate and automatic extrinsic calibration method for blade measurement system integrated by different optical sensors

    NASA Astrophysics Data System (ADS)

    He, Wantao; Li, Zhongwei; Zhong, Kai; Shi, Yusheng; Zhao, Can; Cheng, Xu

    2014-11-01

    Fast and precise 3D inspection system is in great demand in modern manufacturing processes. At present, the available sensors have their own pros and cons, and hardly exist an omnipotent sensor to handle the complex inspection task in an accurate and effective way. The prevailing solution is integrating multiple sensors and taking advantages of their strengths. For obtaining a holistic 3D profile, the data from different sensors should be registrated into a coherent coordinate system. However, some complex shape objects own thin wall feather such as blades, the ICP registration method would become unstable. Therefore, it is very important to calibrate the extrinsic parameters of each sensor in the integrated measurement system. This paper proposed an accurate and automatic extrinsic parameter calibration method for blade measurement system integrated by different optical sensors. In this system, fringe projection sensor (FPS) and conoscopic holography sensor (CHS) is integrated into a multi-axis motion platform, and the sensors can be optimally move to any desired position at the object's surface. In order to simple the calibration process, a special calibration artifact is designed according to the characteristics of the two sensors. An automatic registration procedure based on correlation and segmentation is used to realize the artifact datasets obtaining by FPS and CHS rough alignment without any manual operation and data pro-processing, and then the Generalized Gauss-Markoff model is used to estimate the optimization transformation parameters. The experiments show the measurement result of a blade, where several sampled patches are merged into one point cloud, and it verifies the performance of the proposed method.

  6. Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

    SciTech Connect

    Thompson, A.P.; Swiler, L.P.; Trott, C.R.; Foiles, S.M.; Tucker, G.J.

    2015-03-15

    We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.

  7. A more accurate method for measurement of tuberculocidal activity of disinfectants.

    PubMed Central

    Ascenzi, J M; Ezzell, R J; Wendt, T M

    1987-01-01

    The current Association of Official Analytical Chemists method for testing tuberculocidal activity of disinfectants has been shown to be inaccurate and to have a high degree of variability. An alternate test method is proposed which is more accurate, more precise, and quantitative. A suspension of Mycobacterium bovis BCG was exposed to a variety of disinfectant chemicals and a kill curve was constructed from quantitative data. Data are presented that show the discrepancy between current claims, determined by the Association of Official Analytical Chemists method, of selected commercially available products and claims generated by the proposed method. The effects of different recovery media were examined. The data indicated that Mycobacteria 7H11 and Middlebrook 7H10 agars were equal in recovery of the different chemically treated cells, with Lowenstein-Jensen agar having approximately the same recovery rate but requiring incubation for up to 3 weeks longer for countability. The kill curves generated for several different chemicals were reproducible, as indicated by the standard deviations of the slopes and intercepts of the linear regression curves. PMID:3314707

  8. Temperature dependent effective potential method for accurate free energy calculations of solids

    NASA Astrophysics Data System (ADS)

    Hellman, Olle; Steneteg, Peter; Abrikosov, I. A.; Simak, S. I.

    2013-03-01

    We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on ab initio molecular dynamics followed by a mapping onto a model Hamiltonian that describes the lattice dynamics. The formalism and the numerical aspects of the technique are described in detail. A number of practical examples are given, and results are presented, which confirm the usefulness of TDEP within ab initio and classical molecular dynamics frameworks. In particular, we examine from first principles the behavior of force constants upon the dynamical stabilization of the body centered phase of Zr, and show that they become more localized. We also calculate the phase diagram for 4He modeled with the Aziz potential and obtain results which are in favorable agreement both with respect to experiment and established techniques.

  9. Distance scaling method for accurate prediction of slowly varying magnetic fields in satellite missions

    NASA Astrophysics Data System (ADS)

    Zacharias, Panagiotis P.; Chatzineofytou, Elpida G.; Spantideas, Sotirios T.; Capsalis, Christos N.

    2016-07-01

    In the present work, the determination of the magnetic behavior of localized magnetic sources from near-field measurements is examined. The distance power law of the magnetic field fall-off is used in various cases to accurately predict the magnetic signature of an equipment under test (EUT) consisting of multiple alternating current (AC) magnetic sources. Therefore, parameters concerning the location of the observation points (magnetometers) are studied towards this scope. The results clearly show that these parameters are independent of the EUT's size and layout. Additionally, the techniques developed in the present study enable the placing of the magnetometers close to the EUT, thus achieving high signal-to-noise ratio (SNR). Finally, the proposed method is verified by real measurements, using a mobile phone as an EUT.

  10. An inexpensive, accurate, and precise wet-mount method for enumerating aquatic viruses.

    PubMed

    Cunningham, Brady R; Brum, Jennifer R; Schwenck, Sarah M; Sullivan, Matthew B; John, Seth G

    2015-05-01

    Viruses affect biogeochemical cycling, microbial mortality, gene flow, and metabolic functions in diverse environments through infection and lysis of microorganisms. Fundamental to quantitatively investigating these roles is the determination of viral abundance in both field and laboratory samples. One current, widely used method to accomplish this with aquatic samples is the "filter mount" method, in which samples are filtered onto costly 0.02-μm-pore-size ceramic filters for enumeration of viruses by epifluorescence microscopy. Here we describe a cost-effective (ca. 500-fold-lower materials cost) alternative virus enumeration method in which fluorescently stained samples are wet mounted directly onto slides, after optional chemical flocculation of viruses in samples with viral concentrations of <5×10(7) viruses ml(-1). The concentration of viruses in the sample is then determined from the ratio of viruses to a known concentration of added microsphere beads via epifluorescence microscopy. Virus concentrations obtained by using this wet-mount method, with and without chemical flocculation, were significantly correlated with, and had precision equivalent to, those obtained by the filter mount method across concentrations ranging from 2.17×10(6) to 1.37×10(8) viruses ml(-1) when tested by using cultivated viral isolates and natural samples from marine and freshwater environments. In summary, the wet-mount method is significantly less expensive than the filter mount method and is appropriate for rapid, precise, and accurate enumeration of aquatic viruses over a wide range of viral concentrations (≥1×10(6) viruses ml(-1)) encountered in field and laboratory samples.

  11. An Inexpensive, Accurate, and Precise Wet-Mount Method for Enumerating Aquatic Viruses

    PubMed Central

    Cunningham, Brady R.; Brum, Jennifer R.; Schwenck, Sarah M.; Sullivan, Matthew B.

    2015-01-01

    Viruses affect biogeochemical cycling, microbial mortality, gene flow, and metabolic functions in diverse environments through infection and lysis of microorganisms. Fundamental to quantitatively investigating these roles is the determination of viral abundance in both field and laboratory samples. One current, widely used method to accomplish this with aquatic samples is the “filter mount” method, in which samples are filtered onto costly 0.02-μm-pore-size ceramic filters for enumeration of viruses by epifluorescence microscopy. Here we describe a cost-effective (ca. 500-fold-lower materials cost) alternative virus enumeration method in which fluorescently stained samples are wet mounted directly onto slides, after optional chemical flocculation of viruses in samples with viral concentrations of <5 × 107 viruses ml−1. The concentration of viruses in the sample is then determined from the ratio of viruses to a known concentration of added microsphere beads via epifluorescence microscopy. Virus concentrations obtained by using this wet-mount method, with and without chemical flocculation, were significantly correlated with, and had precision equivalent to, those obtained by the filter mount method across concentrations ranging from 2.17 × 106 to 1.37 × 108 viruses ml−1 when tested by using cultivated viral isolates and natural samples from marine and freshwater environments. In summary, the wet-mount method is significantly less expensive than the filter mount method and is appropriate for rapid, precise, and accurate enumeration of aquatic viruses over a wide range of viral concentrations (≥1 × 106 viruses ml−1) encountered in field and laboratory samples. PMID:25710369

  12. An inexpensive, accurate, and precise wet-mount method for enumerating aquatic viruses.

    PubMed

    Cunningham, Brady R; Brum, Jennifer R; Schwenck, Sarah M; Sullivan, Matthew B; John, Seth G

    2015-05-01

    Viruses affect biogeochemical cycling, microbial mortality, gene flow, and metabolic functions in diverse environments through infection and lysis of microorganisms. Fundamental to quantitatively investigating these roles is the determination of viral abundance in both field and laboratory samples. One current, widely used method to accomplish this with aquatic samples is the "filter mount" method, in which samples are filtered onto costly 0.02-μm-pore-size ceramic filters for enumeration of viruses by epifluorescence microscopy. Here we describe a cost-effective (ca. 500-fold-lower materials cost) alternative virus enumeration method in which fluorescently stained samples are wet mounted directly onto slides, after optional chemical flocculation of viruses in samples with viral concentrations of <5×10(7) viruses ml(-1). The concentration of viruses in the sample is then determined from the ratio of viruses to a known concentration of added microsphere beads via epifluorescence microscopy. Virus concentrations obtained by using this wet-mount method, with and without chemical flocculation, were significantly correlated with, and had precision equivalent to, those obtained by the filter mount method across concentrations ranging from 2.17×10(6) to 1.37×10(8) viruses ml(-1) when tested by using cultivated viral isolates and natural samples from marine and freshwater environments. In summary, the wet-mount method is significantly less expensive than the filter mount method and is appropriate for rapid, precise, and accurate enumeration of aquatic viruses over a wide range of viral concentrations (≥1×10(6) viruses ml(-1)) encountered in field and laboratory samples. PMID:25710369

  13. Computational Methods for Rough Classification and Discovery.

    ERIC Educational Resources Information Center

    Bell, D. A.; Guan, J. W.

    1998-01-01

    Rough set theory is a new mathematical tool to deal with vagueness and uncertainty. Computational methods are presented for using rough sets to identify classes in datasets, finding dependencies in relations, and discovering rules which are hidden in databases. The methods are illustrated with a running example from a database of car test results.…

  14. Updated Panel-Method Computer Program

    NASA Technical Reports Server (NTRS)

    Ashby, Dale L.

    1995-01-01

    Panel code PMARC_12 (Panel Method Ames Research Center, version 12) computes potential-flow fields around complex three-dimensional bodies such as complete aircraft models. Contains several advanced features, including internal mathematical modeling of flow, time-stepping wake model for simulating either steady or unsteady motions, capability for Trefftz computation of drag induced by plane, and capability for computation of off-body and on-body streamlines, and capability of computation of boundary-layer parameters by use of two-dimensional integral boundary-layer method along surface streamlines. Investigators interested in visual representations of phenomena, may want to consider obtaining program GVS (ARC-13361), General visualization System. GVS is Silicon Graphics IRIS program created to support scientific-visualization needs of PMARC_12. GVS available separately from COSMIC. PMARC_12 written in standard FORTRAN 77, with exception of NAMELIST extension used for input.

  15. Accurate Time-Dependent Traveling-Wave Tube Model Developed for Computational Bit-Error-Rate Testing

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    2001-01-01

    The phenomenal growth of the satellite communications industry has created a large demand for traveling-wave tubes (TWT's) operating with unprecedented specifications requiring the design and production of many novel devices in record time. To achieve this, the TWT industry heavily relies on computational modeling. However, the TWT industry's computational modeling capabilities need to be improved because there are often discrepancies between measured TWT data and that predicted by conventional two-dimensional helical TWT interaction codes. This limits the analysis and design of novel devices or TWT's with parameters differing from what is conventionally manufactured. In addition, the inaccuracy of current computational tools limits achievable TWT performance because optimized designs require highly accurate models. To address these concerns, a fully three-dimensional, time-dependent, helical TWT interaction model was developed using the electromagnetic particle-in-cell code MAFIA (Solution of MAxwell's equations by the Finite-Integration-Algorithm). The model includes a short section of helical slow-wave circuit with excitation fed by radiofrequency input/output couplers, and an electron beam contained by periodic permanent magnet focusing. A cutaway view of several turns of the three-dimensional helical slow-wave circuit with input/output couplers is shown. This has been shown to be more accurate than conventionally used two-dimensional models. The growth of the communications industry has also imposed a demand for increased data rates for the transmission of large volumes of data. To achieve increased data rates, complex modulation and multiple access techniques are employed requiring minimum distortion of the signal as it is passed through the TWT. Thus, intersymbol interference (ISI) becomes a major consideration, as well as suspected causes such as reflections within the TWT. To experimentally investigate effects of the physical TWT on ISI would be

  16. Computing discharge using the index velocity method

    USGS Publications Warehouse

    Levesque, Victor A.; Oberg, Kevin A.

    2012-01-01

    Application of the index velocity method for computing continuous records of discharge has become increasingly common, especially since the introduction of low-cost acoustic Doppler velocity meters (ADVMs) in 1997. Presently (2011), the index velocity method is being used to compute discharge records for approximately 470 gaging stations operated and maintained by the U.S. Geological Survey. The purpose of this report is to document and describe techniques for computing discharge records using the index velocity method. Computing discharge using the index velocity method differs from the traditional stage-discharge method by separating velocity and area into two ratings—the index velocity rating and the stage-area rating. The outputs from each of these ratings, mean channel velocity (V) and cross-sectional area (A), are then multiplied together to compute a discharge. For the index velocity method, V is a function of such parameters as streamwise velocity, stage, cross-stream velocity, and velocity head, and A is a function of stage and cross-section shape. The index velocity method can be used at locations where stage-discharge methods are used, but it is especially appropriate when more than one specific discharge can be measured for a specific stage. After the ADVM is selected, installed, and configured, the stage-area rating and the index velocity rating must be developed. A standard cross section is identified and surveyed in order to develop the stage-area rating. The standard cross section should be surveyed every year for the first 3 years of operation and thereafter at a lesser frequency, depending on the susceptibility of the cross section to change. Periodic measurements of discharge are used to calibrate and validate the index rating for the range of conditions experienced at the gaging station. Data from discharge measurements, ADVMs, and stage sensors are compiled for index-rating analysis. Index ratings are developed by means of regression

  17. Method and system for benchmarking computers

    DOEpatents

    Gustafson, John L.

    1993-09-14

    A testing system and method for benchmarking computer systems. The system includes a store containing a scalable set of tasks to be performed to produce a solution in ever-increasing degrees of resolution as a larger number of the tasks are performed. A timing and control module allots to each computer a fixed benchmarking interval in which to perform the stored tasks. Means are provided for determining, after completion of the benchmarking interval, the degree of progress through the scalable set of tasks and for producing a benchmarking rating relating to the degree of progress for each computer.

  18. Keeping the edge: an accurate numerical method to solve the stream power law

    NASA Astrophysics Data System (ADS)

    Campforts, B.; Govers, G.

    2015-12-01

    Bedrock rivers set the base level of surrounding hill slopes and mediate the dynamic interplay between mountain building and denudation. The propensity of rivers to preserve pulses of increased tectonic uplift also allows to reconstruct long term uplift histories from longitudinal river profiles. An accurate reconstruction of river profile development at different timescales is therefore essential. Long term river development is typically modeled by means of the stream power law. Under specific conditions this equation can be solved analytically but numerical Finite Difference Methods (FDMs) are most frequently used. Nonetheless, FDMs suffer from numerical smearing, especially at knickpoint zones which are key to understand transient landscapes. Here, we solve the stream power law by means of a Finite Volume Method (FVM) which is Total Variation Diminishing (TVD). Total volume methods are designed to simulate sharp discontinuities making them very suitable to model river incision. In contrast to FDMs, the TVD_FVM is well capable of preserving knickpoints as illustrated for the fast propagating Niagara falls. Moreover, we show that the TVD_FVM performs much better when reconstructing uplift at timescales exceeding 100 Myr, using Eastern Australia as an example. Finally, uncertainty associated with parameter calibration is dramatically reduced when the TVD_FVM is applied. Therefore, the use of a TVD_FVM to understand long term landscape evolution is an important addition to the toolbox at the disposition of geomorphologists.

  19. Extracting accurate strain measurements in bone mechanics: A critical review of current methods.

    PubMed

    Grassi, Lorenzo; Isaksson, Hanna

    2015-10-01

    Osteoporosis related fractures are a social burden that advocates for more accurate fracture prediction methods. Mechanistic methods, e.g. finite element models, have been proposed as a tool to better predict bone mechanical behaviour and strength. However, there is little consensus about the optimal constitutive law to describe bone as a material. Extracting reliable and relevant strain data from experimental tests is of fundamental importance to better understand bone mechanical properties, and to validate numerical models. Several techniques have been used to measure strain in experimental mechanics, with substantial differences in terms of accuracy, precision, time- and length-scale. Each technique presents upsides and downsides that must be carefully evaluated when designing the experiment. Moreover, additional complexities are often encountered when applying such strain measurement techniques to bone, due to its complex composite structure. This review of literature examined the four most commonly adopted methods for strain measurements (strain gauges, fibre Bragg grating sensors, digital image correlation, and digital volume correlation), with a focus on studies with bone as a substrate material, at the organ and tissue level. For each of them the working principles, a summary of the main applications to bone mechanics at the organ- and tissue-level, and a list of pros and cons are provided. PMID:26099201

  20. Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method

    NASA Astrophysics Data System (ADS)

    Małolepsza, Edyta; Witek, Henryk A.; Morokuma, Keiji

    2005-09-01

    An optimization technique for enhancing the quality of repulsive two-body potentials of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method is presented and tested. The new, optimized potentials allow for significant improvement of calculated harmonic vibrational frequencies. Mean absolute deviation from experiment computed for a group of 14 hydrocarbons is reduced from 59.0 to 33.2 cm -1 and maximal absolute deviation, from 436.2 to 140.4 cm -1. A drawback of the new family of potentials is a lower quality of reproduced geometrical and energetic parameters.

  1. Fast and Accurate Microplate Method (Biolog MT2) for Detection of Fusarium Fungicides Resistance/Sensitivity

    PubMed Central

    Frąc, Magdalena; Gryta, Agata; Oszust, Karolina; Kotowicz, Natalia

    2016-01-01

    The need for finding fungicides against Fusarium is a key step in the chemical plant protection and using appropriate chemical agents. Existing, conventional methods of evaluation of Fusarium isolates resistance to fungicides are costly, time-consuming and potentially environmentally harmful due to usage of high amounts of potentially toxic chemicals. Therefore, the development of fast, accurate and effective detection methods for Fusarium resistance to fungicides is urgently required. MT2 microplates (BiologTM) method is traditionally used for bacteria identification and the evaluation of their ability to utilize different carbon substrates. However, to the best of our knowledge, there is no reports concerning the use of this technical tool to determine fungicides resistance of the Fusarium isolates. For this reason, the objectives of this study are to develop a fast method for Fusarium resistance to fungicides detection and to validate the effectiveness approach between both traditional hole-plate and MT2 microplates assays. In presented study MT2 microplate-based assay was evaluated for potential use as an alternative resistance detection method. This was carried out using three commercially available fungicides, containing following active substances: triazoles (tebuconazole), benzimidazoles (carbendazim) and strobilurins (azoxystrobin), in six concentrations (0, 0.0005, 0.005, 0.05, 0.1, 0.2%), for nine selected Fusarium isolates. In this study, the particular concentrations of each fungicides was loaded into MT2 microplate wells. The wells were inoculated with the Fusarium mycelium suspended in PM4-IF inoculating fluid. Before inoculation the suspension was standardized for each isolates into 75% of transmittance. Traditional hole-plate method was used as a control assay. The fungicides concentrations in control method were the following: 0, 0.0005, 0.005, 0.05, 0.5, 1, 2, 5, 10, 25, and 50%. Strong relationships between MT2 microplate and traditional hole

  2. Fast and Accurate Microplate Method (Biolog MT2) for Detection of Fusarium Fungicides Resistance/Sensitivity.

    PubMed

    Frąc, Magdalena; Gryta, Agata; Oszust, Karolina; Kotowicz, Natalia

    2016-01-01

    The need for finding fungicides against Fusarium is a key step in the chemical plant protection and using appropriate chemical agents. Existing, conventional methods of evaluation of Fusarium isolates resistance to fungicides are costly, time-consuming and potentially environmentally harmful due to usage of high amounts of potentially toxic chemicals. Therefore, the development of fast, accurate and effective detection methods for Fusarium resistance to fungicides is urgently required. MT2 microplates (Biolog(TM)) method is traditionally used for bacteria identification and the evaluation of their ability to utilize different carbon substrates. However, to the best of our knowledge, there is no reports concerning the use of this technical tool to determine fungicides resistance of the Fusarium isolates. For this reason, the objectives of this study are to develop a fast method for Fusarium resistance to fungicides detection and to validate the effectiveness approach between both traditional hole-plate and MT2 microplates assays. In presented study MT2 microplate-based assay was evaluated for potential use as an alternative resistance detection method. This was carried out using three commercially available fungicides, containing following active substances: triazoles (tebuconazole), benzimidazoles (carbendazim) and strobilurins (azoxystrobin), in six concentrations (0, 0.0005, 0.005, 0.05, 0.1, 0.2%), for nine selected Fusarium isolates. In this study, the particular concentrations of each fungicides was loaded into MT2 microplate wells. The wells were inoculated with the Fusarium mycelium suspended in PM4-IF inoculating fluid. Before inoculation the suspension was standardized for each isolates into 75% of transmittance. Traditional hole-plate method was used as a control assay. The fungicides concentrations in control method were the following: 0, 0.0005, 0.005, 0.05, 0.5, 1, 2, 5, 10, 25, and 50%. Strong relationships between MT2 microplate and traditional hole

  3. ADVANCED COMPUTATIONAL METHODS IN DOSE MODELING: APPLICATION OF COMPUTATIONAL BIOPHYSICAL TRANSPORT, COMPUTATIONAL CHEMISTRY, AND COMPUTATIONAL BIOLOGY

    EPA Science Inventory

    Computational toxicology (CompTox) leverages the significant gains in computing power and computational techniques (e.g., numerical approaches, structure-activity relationships, bioinformatics) realized over the last few years, thereby reducing costs and increasing efficiency i...

  4. A Monte Carlo Method for Making the SDSS u-Band Magnitude More Accurate

    NASA Astrophysics Data System (ADS)

    Gu, Jiayin; Du, Cuihua; Zuo, Wenbo; Jing, Yingjie; Wu, Zhenyu; Ma, Jun; Zhou, Xu

    2016-10-01

    We develop a new Monte Carlo-based method to convert the Sloan Digital Sky Survey (SDSS) u-band magnitude to the south Galactic Cap of the u-band Sky Survey (SCUSS) u-band magnitude. Due to the increased accuracy of SCUSS u-band measurements, the converted u-band magnitude becomes more accurate compared with the original SDSS u-band magnitude, in particular at the faint end. The average u-magnitude error (for both SDSS and SCUSS) of numerous main-sequence stars with 0.2\\lt g-r\\lt 0.8 increases as the g-band magnitude becomes fainter. When g = 19.5, the average magnitude error of the SDSS u is 0.11. When g = 20.5, the average SDSS u error rises to 0.22. However, at this magnitude, the average magnitude error of the SCUSS u is just half as much as that of the SDSS u. The SDSS u-band magnitudes of main-sequence stars with 0.2\\lt g-r\\lt 0.8 and 18.5\\lt g\\lt 20.5 are converted, therefore the maximum average error of the converted u-band magnitudes is 0.11. The potential application of this conversion is to derive a more accurate photometric metallicity calibration from SDSS observations, especially for the more distant stars. Thus, we can explore stellar metallicity distributions either in the Galactic halo or some stream stars.

  5. Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions

    NASA Astrophysics Data System (ADS)

    Wiktor, Julia; Jomard, Gérald; Torrent, Marc

    2015-09-01

    Many techniques have been developed in the past in order to compute positron lifetimes in materials from first principles. However, there is still a lack of a fast and accurate self-consistent scheme that could handle accurately the forces acting on the ions induced by the presence of the positron. We will show in this paper that we have reached this goal by developing the two-component density functional theory within the projector augmented-wave (PAW) method in the open-source code abinit. This tool offers the accuracy of the all-electron methods with the computational efficiency of the plane-wave ones. We can thus deal with supercells that contain few hundreds to thousands of atoms to study point defects as well as more extended defects clusters. Moreover, using the PAW basis set allows us to use techniques able to, for instance, treat strongly correlated systems or spin-orbit coupling, which are necessary to study heavy elements, such as the actinides or their compounds.

  6. Leg stiffness measures depend on computational method.

    PubMed

    Hébert-Losier, Kim; Eriksson, Anders

    2014-01-01

    Leg stiffness is often computed from ground reaction force (GRF) registrations of vertical hops to estimate the force-resisting capacity of the lower-extremity during ground contact, with leg stiffness values incorporated in a spring-mass model to describe human motion. Individual biomechanical characteristics, including leg stiffness, were investigated in 40 healthy males. Our aim is to report and discuss the use of 13 different computational methods for evaluating leg stiffness from a double-legged repetitive hopping task, using only GRF registrations. Four approximations for the velocity integration constant were combined with three mathematical expressions, giving 12 methods for computing stiffness using double integrations. One frequency-based method that considered ground contact times was also trialled. The 13 methods thus defined were used to compute stiffness in four extreme cases, which were the stiffest, and most compliant, consistent and variable subjects. All methods provided different stiffness measures for a given individual, but the between-method variations in stiffness were consistent across the four atypical subjects. The frequency-based method apparently overestimated the actual stiffness values, whereas double integrations' measures were more consistent. In double integrations, the choice of the integration constant and mathematical expression considerably affected stiffness values, as variations during hopping were more or less emphasized. Stating a zero centre of mass position at take-off gave more consistent results, and taking a weighted-average of the force or displacement curve was more forgiving to variations in performance. In any case, stiffness values should always be accompanied by a detailed description of their evaluation methods, as our results demonstrated that computational methods affect calculated stiffness. PMID:24188972

  7. Geometric methods in computational fluid dynamics. [turbomachinery

    NASA Technical Reports Server (NTRS)

    Eiseman, P. R.

    1980-01-01

    General methods for the construction of geometric computational fluid dynamic algorithms are presented which simulate a variety of flow fields in various nontrivial regions. Included are: basic developments with tensors; various forms for the equations of motion; generalized numerical methods and boundary conditions; and methods for mesh generation to meet the strong geometric constraints of turbomachines. Coordinate generation is shown generally to yield mesh descriptions from one or more transformations that are smoothly joined together to form a composite mesh.

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

    SciTech Connect

    Sinha, Debalina; Pavanello, Michele

    2015-08-28

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

  9. A time-accurate adaptive grid method and the numerical simulation of a shock-vortex interaction

    NASA Technical Reports Server (NTRS)

    Bockelie, Michael J.; Eiseman, Peter R.

    1990-01-01

    A time accurate, general purpose, adaptive grid method is developed that is suitable for multidimensional steady and unsteady numerical simulations. The grid point movement is performed in a manner that generates smooth grids which resolve the severe solution gradients and the sharp transitions in the solution gradients. The temporal coupling of the adaptive grid and the PDE solver is performed with a grid prediction correction method that is simple to implement and ensures the time accuracy of the grid. Time accurate solutions of the 2-D Euler equations for an unsteady shock vortex interaction demonstrate the ability of the adaptive method to accurately adapt the grid to multiple solution features.

  10. Accurate and highly efficient calculation of the highly excited pure OH stretching resonances of O(1D)HCl, using a combination of methods.

    PubMed

    Bian, Wensheng; Poirier, Bill

    2004-09-01

    Accurate calculation of the energies and widths of the resonances of HOCl--an important intermediate in the O(1D)HCl reactive system--poses a challenging benchmark for computational methods. The need for very large direct product basis sets, combined with an extremely high density of states, results in difficult convergence for iterative methods. A recent calculation of the highly excited OH stretch mode resonances using the filter diagonalization method, for example, required 462,000 basis functions, and 180,000 iterations. In contrast, using a combination of new methods, we are able to compute the same resonance states to higher accuracy with a basis less than half the size, using only a few hundred iterations-although the CPU cost per iteration is substantially greater. Similar performance enhancements are observed for calculations of the high-lying bound states, as reported in a previous paper [J. Theo. Comput. Chem. 2, 583 (2003)].

  11. A colorimetric-based accurate method for the determination of enterovirus 71 titer.

    PubMed

    Pourianfar, Hamid Reza; Javadi, Arman; Grollo, Lara

    2012-12-01

    The 50 % tissue culture infectious dose (TCID50) is still one of the most commonly used techniques for estimating virus titers. However, the traditional TCID50 assay is time consuming, susceptible to subjective errors and generates only quantal data. Here, we describe a colorimetric-based approach for the titration of Enterovirus 71 (EV71) using a modified method for making virus dilutions. In summary, the titration of EV71 using MTT or MTS staining with a modified virus dilution method decreased the time of the assay and eliminated the subjectivity of observational results, improving accuracy, reproducibility and reliability of virus titration, in comparison with the conventional TCID50 approach (p < 0.01). In addition, the results provided evidence that there was better correlation between a plaquing assay and our approach when compared to the traditional TCID50 approach. This increased accuracy also improved the ability to predict the number of virus plaque forming units present in a solution. These improvements could be of use for any virological experimentation, where a quick accurate titration of a virus capable of causing cell destruction is required or a sensible estimation of the number of viral plaques based on TCID50 of a virus is desired.

  12. A Statistical Method for Assessing Peptide Identification Confidence in Accurate Mass and Time Tag Proteomics

    SciTech Connect

    Stanley, Jeffrey R.; Adkins, Joshua N.; Slysz, Gordon W.; Monroe, Matthew E.; Purvine, Samuel O.; Karpievitch, Yuliya V.; Anderson, Gordon A.; Smith, Richard D.; Dabney, Alan R.

    2011-07-15

    High-throughput proteomics is rapidly evolving to require high mass measurement accuracy for a variety of different applications. Increased mass measurement accuracy in bottom-up proteomics specifically allows for an improved ability to distinguish and characterize detected MS features, which may in turn be identified by, e.g., matching to entries in a database for both precursor and fragmentation mass identification methods. Many tools exist with which to score the identification of peptides from LC-MS/MS measurements or to assess matches to an accurate mass and time (AMT) tag database, but these two calculations remain distinctly unrelated. Here we present a statistical method, Statistical Tools for AMT tag Confidence (STAC), which extends our previous work incorporating prior probabilities of correct sequence identification from LC-MS/MS, as well as the quality with which LC-MS features match AMT tags, to evaluate peptide identification confidence. Compared to existing tools, we are able to obtain significantly more high-confidence peptide identifications at a given false discovery rate and additionally assign confidence estimates to individual peptide identifications. Freely available software implementations of STAC are available in both command line and as a Windows graphical application.

  13. A new method of accurate hand- and arm-tracking for small primates

    NASA Astrophysics Data System (ADS)

    Schaffelhofer, S.; Scherberger, H.

    2012-04-01

    The investigation of grasping movements in cortical motor areas depends heavily on the measurement of hand kinematics. Currently used methods for small primates need either a large number of sensors or provide insufficient accuracy. Here, we present both a novel glove based on electromagnetic tracking sensors that can operate at a rate of 100 Hz and a new modeling method that allows to monitor 27 degrees of freedom (DOF) of the hand and arm using only seven sensors. A rhesus macaque was trained to wear the glove while performing precision and power grips during a delayed grasping task in the dark without noticeable hindrance. During five recording sessions all 27 joint angles and their positions could be tracked reliably. Furthermore, the field generator did not interfere with electrophysiological recordings below 1 kHz and did not affect single-cell separation. Measurements with the glove proved to be accurate during static and dynamic testing (mean absolute error below 2° and 3°, respectively). This makes the glove a suitable solution for characterizing electrophysiological signals with respect to hand grasping and in particular for brain-machine interface applications.

  14. Methods for accurate cold-chain temperature monitoring using digital data-logger thermometers

    NASA Astrophysics Data System (ADS)

    Chojnacky, M. J.; Miller, W. M.; Strouse, G. F.

    2013-09-01

    Complete and accurate records of vaccine temperature history are vital to preserving drug potency and patient safety. However, previously published vaccine storage and handling guidelines have failed to indicate a need for continuous temperature monitoring in vaccine storage refrigerators. We evaluated the performance of seven digital data logger models as candidates for continuous temperature monitoring of refrigerated vaccines, based on the following criteria: out-of-box performance and compliance with manufacturer accuracy specifications over the range of use; measurement stability over extended, continuous use; proper setup in a vaccine storage refrigerator so that measurements reflect liquid vaccine temperatures; and practical methods for end-user validation and establishing metrological traceability. Data loggers were tested using ice melting point checks and by comparison to calibrated thermocouples to characterize performance over 0 °C to 10 °C. We also monitored logger performance in a study designed to replicate the range of vaccine storage and environmental conditions encountered at provider offices. Based on the results of this study, the Centers for Disease Control released new guidelines on proper methods for storage, handling, and temperature monitoring of vaccines for participants in its federally-funded Vaccines for Children Program. Improved temperature monitoring practices will ultimately decrease waste from damaged vaccines, improve consumer confidence, and increase effective inoculation rates.

  15. Obtaining accurate amounts of mercury from mercury compounds via electrolytic methods

    DOEpatents

    Grossman, M.W.; George, W.A.

    1987-07-07

    A process is described for obtaining pre-determined, accurate rate amounts of mercury. In one embodiment, predetermined, precise amounts of Hg are separated from HgO and plated onto a cathode wire. The method for doing this involves dissolving a precise amount of HgO which corresponds to a pre-determined amount of Hg desired in an electrolyte solution comprised of glacial acetic acid and H[sub 2]O. The mercuric ions are then electrolytically reduced and plated onto a cathode producing the required pre-determined quantity of Hg. In another embodiment, pre-determined, precise amounts of Hg are obtained from Hg[sub 2]Cl[sub 2]. The method for doing this involves dissolving a precise amount of Hg[sub 2]Cl[sub 2] in an electrolyte solution comprised of concentrated HCl and H[sub 2]O. The mercurous ions in solution are then electrolytically reduced and plated onto a cathode wire producing the required, pre-determined quantity of Hg. 1 fig.

  16. Obtaining accurate amounts of mercury from mercury compounds via electrolytic methods

    DOEpatents

    Grossman, Mark W.; George, William A.

    1987-01-01

    A process for obtaining pre-determined, accurate rate amounts of mercury. In one embodiment, predetermined, precise amounts of Hg are separated from HgO and plated onto a cathode wire. The method for doing this involves dissolving a precise amount of HgO which corresponds to a pre-determined amount of Hg desired in an electrolyte solution comprised of glacial acetic acid and H.sub.2 O. The mercuric ions are then electrolytically reduced and plated onto a cathode producing the required pre-determined quantity of Hg. In another embodiment, pre-determined, precise amounts of Hg are obtained from Hg.sub.2 Cl.sub.2. The method for doing this involves dissolving a precise amount of Hg.sub.2 Cl.sub.2 in an electrolyte solution comprised of concentrated HCl and H.sub.2 O. The mercurous ions in solution are then electrolytically reduced and plated onto a cathode wire producing the required, pre-determined quantity of Hg.

  17. MASCG: Multi-Atlas Segmentation Constrained Graph method for accurate segmentation of hip CT images.

    PubMed

    Chu, Chengwen; Bai, Junjie; Wu, Xiaodong; Zheng, Guoyan

    2015-12-01

    This paper addresses the issue of fully automatic segmentation of a hip CT image with the goal to preserve the joint structure for clinical applications in hip disease diagnosis and treatment. For this purpose, we propose a Multi-Atlas Segmentation Constrained Graph (MASCG) method. The MASCG method uses multi-atlas based mesh fusion results to initialize a bone sheetness based multi-label graph cut for an accurate hip CT segmentation which has the inherent advantage of automatic separation of the pelvic region from the bilateral proximal femoral regions. We then introduce a graph cut constrained graph search algorithm to further improve the segmentation accuracy around the bilateral hip joint regions. Taking manual segmentation as the ground truth, we evaluated the present approach on 30 hip CT images (60 hips) with a 15-fold cross validation. When the present approach was compared to manual segmentation, an average surface distance error of 0.30 mm, 0.29 mm, and 0.30 mm was found for the pelvis, the left proximal femur, and the right proximal femur, respectively. A further look at the bilateral hip joint regions demonstrated an average surface distance error of 0.16 mm, 0.21 mm and 0.20 mm for the acetabulum, the left femoral head, and the right femoral head, respectively.

  18. An Accurate Method for Measuring Airplane-Borne Conformal Antenna's Radar Cross Section

    NASA Astrophysics Data System (ADS)

    Guo, Shuxia; Zhang, Lei; Wang, Yafeng; Hu, Chufeng

    2016-09-01

    The airplane-borne conformal antenna attaches itself tightly with the airplane skin, so the conventional measurement method cannot determine the contribution of the airplane-borne conformal antenna to its radar cross section (RCS). This paper uses the 2D microwave imaging to isolate and extract the distribution of the reflectivity of the airplane-borne conformal antenna. It obtains the 2D spatial spectra of the conformal antenna through the wave spectral transform between the 2D spatial image and the 2D spatial spectrum. After the interpolation from the rectangular coordinate domain to the polar coordinate domain, the spectral domain data for the variation of the scatter of the conformal antenna with frequency and angle is obtained. The experimental results show that the measurement method proposed in this paper greatly enhances the airplane-borne conformal antenna's RCS measurement accuracy, essentially eliminates the influences caused by the airplane skin and more accurately reveals the airplane-borne conformal antenna's RCS scatter properties.

  19. Accurate method to study static volume-pressure relationships in small fetal and neonatal animals.

    PubMed

    Suen, H C; Losty, P D; Donahoe, P K; Schnitzer, J J

    1994-08-01

    We designed an accurate method to study respiratory static volume-pressure relationships in small fetal and neonatal animals on the basis of Archimedes' principle. Our method eliminates the error caused by the compressibility of air (Boyle's law) and is sensitive to a volume change of as little as 1 microliters. Fetal and neonatal rats during the period of rapid lung development from day 19.5 of gestation (term = day 22) to day 3.5 postnatum were studied. The absolute lung volume at a transrespiratory pressure of 30-40 cmH2O increased 28-fold from 0.036 +/- 0.006 (SE) to 0.994 +/- 0.042 ml, the volume per gram of lung increased 14-fold from 0.39 +/- 0.07 to 5.59 +/- 0.66 ml/g, compliance increased 12-fold from 2.3 +/- 0.4 to 27.3 +/- 2.7 microliters/cmH2O, and specific compliance increased 6-fold from 24.9 +/- 4.5 to 152.3 +/- 22.8 microliters.cmH2O-1.g lung-1. This technique, which allowed us to compare changes during late gestation and the early neonatal period in small rodents, can be used to monitor and evaluate pulmonary functional changes after in utero pharmacological therapies in experimentally induced abnormalities such as pulmonary hypoplasia, surfactant deficiency, and congenital diaphragmatic hernia. PMID:8002489

  20. Semiempirical methods for computing turbulent flows

    NASA Astrophysics Data System (ADS)

    Belov, I. A.; Ginzburg, I. P.

    1986-01-01

    Two semiempirical theories which provide a basis for determining the turbulent friction and heat exchange near a wall are presented: (1) the Prandtl-Karman theory, and (2) the theory utilizing an equation for the energy of turbulent pulsations. A comparison is made between exact numerical methods and approximate integral methods for computing the turbulent boundary layers in the presence of pressure, blowing, or suction gradients. Using the turbulent flow around a plate as an example, it is shown that, when computing turbulent flows with external turbulence, it is preferable to construct a turbulence model based on the equation for energy of turbulent pulsations.

  1. An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

    SciTech Connect

    Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas; Neugebauer, Johannes

    2013-02-07

    Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

  2. Universal method for computation of electrostatic potentials.

    PubMed

    Sundholm, D

    2005-05-15

    A computational approach to determine electrostatic interaction and gravitational potentials by performing direct numerical integration is presented. The potential is expanded using finite-element functions of arbitrary order. The method does not involve any solutions of systems of linear equations. The potential is instead obtained as a sum of differential contributions. Thus, no boundary conditions for the potential are needed. It is computationally efficient and well suited for parallel computers, since the innermost loops constitute matrix multiplications and the outer ones can be used as parallel indices. Without using prescreening or other computational tricks to speed up the calculation, the algorithm scales as N4/3 where N denotes the grid size.

  3. Computational Catalysis Using the Artificial Force Induced Reaction Method.

    PubMed

    Sameera, W M C; Maeda, Satoshi; Morokuma, Keiji

    2016-04-19

    The artificial force induced reaction (AFIR) method in the global reaction route mapping (GRRM) strategy is an automatic approach to explore all important reaction paths of complex reactions. Most traditional methods in computational catalysis require guess reaction paths. On the other hand, the AFIR approach locates local minima (LMs) and transition states (TSs) of reaction paths without a guess, and therefore finds unanticipated as well as anticipated reaction paths. The AFIR method has been applied for multicomponent organic reactions, such as the aldol reaction, Passerini reaction, Biginelli reaction, and phase-transfer catalysis. In the presence of several reactants, many equilibrium structures are possible, leading to a number of reaction pathways. The AFIR method in the GRRM strategy determines all of the important equilibrium structures and subsequent reaction paths systematically. As the AFIR search is fully automatic, exhaustive trial-and-error and guess-and-check processes by the user can be eliminated. At the same time, the AFIR search is systematic, and therefore a more accurate and comprehensive description of the reaction mechanism can be determined. The AFIR method has been used for the study of full catalytic cycles and reaction steps in transition metal catalysis, such as cobalt-catalyzed hydroformylation and iron-catalyzed carbon-carbon bond formation reactions in aqueous media. Some AFIR applications have targeted the selectivity-determining step of transition-metal-catalyzed asymmetric reactions, including stereoselective water-tolerant lanthanide Lewis acid-catalyzed Mukaiyama aldol reactions. In terms of establishing the selectivity of a reaction, systematic sampling of the transition states is critical. In this direction, AFIR is very useful for performing a systematic and automatic determination of TSs. In the presence of a comprehensive description of the transition states, the selectivity of the reaction can be calculated more accurately

  4. Computational Catalysis Using the Artificial Force Induced Reaction Method.

    PubMed

    Sameera, W M C; Maeda, Satoshi; Morokuma, Keiji

    2016-04-19

    The artificial force induced reaction (AFIR) method in the global reaction route mapping (GRRM) strategy is an automatic approach to explore all important reaction paths of complex reactions. Most traditional methods in computational catalysis require guess reaction paths. On the other hand, the AFIR approach locates local minima (LMs) and transition states (TSs) of reaction paths without a guess, and therefore finds unanticipated as well as anticipated reaction paths. The AFIR method has been applied for multicomponent organic reactions, such as the aldol reaction, Passerini reaction, Biginelli reaction, and phase-transfer catalysis. In the presence of several reactants, many equilibrium structures are possible, leading to a number of reaction pathways. The AFIR method in the GRRM strategy determines all of the important equilibrium structures and subsequent reaction paths systematically. As the AFIR search is fully automatic, exhaustive trial-and-error and guess-and-check processes by the user can be eliminated. At the same time, the AFIR search is systematic, and therefore a more accurate and comprehensive description of the reaction mechanism can be determined. The AFIR method has been used for the study of full catalytic cycles and reaction steps in transition metal catalysis, such as cobalt-catalyzed hydroformylation and iron-catalyzed carbon-carbon bond formation reactions in aqueous media. Some AFIR applications have targeted the selectivity-determining step of transition-metal-catalyzed asymmetric reactions, including stereoselective water-tolerant lanthanide Lewis acid-catalyzed Mukaiyama aldol reactions. In terms of establishing the selectivity of a reaction, systematic sampling of the transition states is critical. In this direction, AFIR is very useful for performing a systematic and automatic determination of TSs. In the presence of a comprehensive description of the transition states, the selectivity of the reaction can be calculated more accurately

  5. Applying Human Computation Methods to Information Science

    ERIC Educational Resources Information Center

    Harris, Christopher Glenn

    2013-01-01

    Human Computation methods such as crowdsourcing and games with a purpose (GWAP) have each recently drawn considerable attention for their ability to synergize the strengths of people and technology to accomplish tasks that are challenging for either to do well alone. Despite this increased attention, much of this transformation has been focused on…

  6. Computationally efficient method to construct scar functions

    NASA Astrophysics Data System (ADS)

    Revuelta, F.; Vergini, E. G.; Benito, R. M.; Borondo, F.

    2012-02-01

    The performance of a simple method [E. L. Sibert III, E. Vergini, R. M. Benito, and F. Borondo, New J. Phys.NJOPFM1367-263010.1088/1367-2630/10/5/053016 10, 053016 (2008)] to efficiently compute scar functions along unstable periodic orbits with complicated trajectories in configuration space is discussed, using a classically chaotic two-dimensional quartic oscillator as an illustration.

  7. Computational Methods for Structural Mechanics and Dynamics

    NASA Technical Reports Server (NTRS)

    Stroud, W. Jefferson (Editor); Housner, Jerrold M. (Editor); Tanner, John A. (Editor); Hayduk, Robert J. (Editor)

    1989-01-01

    Topics addressed include: transient dynamics; transient finite element method; transient analysis in impact and crash dynamic studies; multibody computer codes; dynamic analysis of space structures; multibody mechanics and manipulators; spatial and coplanar linkage systems; flexible body simulation; multibody dynamics; dynamical systems; and nonlinear characteristics of joints.

  8. Ultimately accurate SRAF replacement for practical phases using an adaptive search algorithm based on the optimal gradient method

    NASA Astrophysics Data System (ADS)

    Maeda, Shimon; Nosato, Hirokazu; Matsunawa, Tetsuaki; Miyairi, Masahiro; Nojima, Shigeki; Tanaka, Satoshi; Sakanashi, Hidenori; Murakawa, Masahiro; Saito, Tamaki; Higuchi, Tetsuya; Inoue, Soichi

    2010-04-01

    SRAF (Sub Resolution Assist Feature) technique has been widely used for DOF enhancement. Below 40nm design node, even in the case of using the SRAF technique, the resolution limit is approached due to the use of hyper NA imaging or low k1 lithography conditions especially for the contact layer. As a result, complex layout patterns or random patterns like logic data or intermediate pitch patterns become increasingly sensitive to photo-resist pattern fidelity. This means that the need for more accurate resolution technique is increasing in order to cope with lithographic patterning fidelity issues in low k1 lithography conditions. To face with these issues, new SRAF technique like model based SRAF using an interference map or inverse lithography technique has been proposed. But these approaches don't have enough assurance for accuracy or performance, because the ideal mask generated by these techniques is lost when switching to a manufacturable mask with Manhattan structures. As a result it might be very hard to put these things into practice and production flow. In this paper, we propose the novel method for extremely accurate SRAF placement using an adaptive search algorithm. In this method, the initial position of SRAF is generated by the traditional SRAF placement such as rule based SRAF, and it is adjusted by adaptive algorithm using the evaluation of lithography simulation. This method has three advantages which are preciseness, efficiency and industrial applicability. That is, firstly, the lithography simulation uses actual computational model considering process window, thus our proposed method can precisely adjust the SRAF positions, and consequently we can acquire the best SRAF positions. Secondly, because our adaptive algorithm is based on optimal gradient method, which is very simple algorithm and rectilinear search, the SRAF positions can be adjusted with high efficiency. Thirdly, our proposed method, which utilizes the traditional SRAF placement, is

  9. Accurate reliability analysis method for quantum-dot cellular automata circuits

    NASA Astrophysics Data System (ADS)

    Cui, Huanqing; Cai, Li; Wang, Sen; Liu, Xiaoqiang; Yang, Xiaokuo

    2015-10-01

    Probabilistic transfer matrix (PTM) is a widely used model in the reliability research of circuits. However, PTM model cannot reflect the impact of input signals on reliability, so it does not completely conform to the mechanism of the novel field-coupled nanoelectronic device which is called quantum-dot cellular automata (QCA). It is difficult to get accurate results when PTM model is used to analyze the reliability of QCA circuits. To solve this problem, we present the fault tree models of QCA fundamental devices according to different input signals. After that, the binary decision diagram (BDD) is used to quantitatively investigate the reliability of two QCA XOR gates depending on the presented models. By employing the fault tree models, the impact of input signals on reliability can be identified clearly and the crucial components of a circuit can be found out precisely based on the importance values (IVs) of components. So this method is contributive to the construction of reliable QCA circuits.

  10. Fan Flutter Computations Using the Harmonic Balance Method

    NASA Technical Reports Server (NTRS)

    Bakhle, Milind A.; Thomas, Jeffrey P.; Reddy, T.S.R.

    2009-01-01

    An experimental forward-swept fan encountered flutter at part-speed conditions during wind tunnel testing. A new propulsion aeroelasticity code, based on a computational fluid dynamics (CFD) approach, was used to model the aeroelastic behavior of this fan. This threedimensional code models the unsteady flowfield due to blade vibrations using a harmonic balance method to solve the Navier-Stokes equations. This paper describes the flutter calculations and compares the results to experimental measurements and previous results from a time-accurate propulsion aeroelasticity code.

  11. Fast, accurate and easy-to-pipeline methods for amplicon sequence processing

    NASA Astrophysics Data System (ADS)

    Antonielli, Livio; Sessitsch, Angela

    2016-04-01

    Next generation sequencing (NGS) technologies established since years as an essential resource in microbiology. While on the one hand metagenomic studies can benefit from the continuously increasing throughput of the Illumina (Solexa) technology, on the other hand the spreading of third generation sequencing technologies (PacBio, Oxford Nanopore) are getting whole genome sequencing beyond the assembly of fragmented draft genomes, making it now possible to finish bacterial genomes even without short read correction. Besides (meta)genomic analysis next-gen amplicon sequencing is still fundamental for microbial studies. Amplicon sequencing of the 16S rRNA gene and ITS (Internal Transcribed Spacer) remains a well-established widespread method for a multitude of different purposes concerning the identification and comparison of archaeal/bacterial (16S rRNA gene) and fungal (ITS) communities occurring in diverse environments. Numerous different pipelines have been developed in order to process NGS-derived amplicon sequences, among which Mothur, QIIME and USEARCH are the most well-known and cited ones. The entire process from initial raw sequence data through read error correction, paired-end read assembly, primer stripping, quality filtering, clustering, OTU taxonomic classification and BIOM table rarefaction as well as alternative "normalization" methods will be addressed. An effective and accurate strategy will be presented using the state-of-the-art bioinformatic tools and the example of a straightforward one-script pipeline for 16S rRNA gene or ITS MiSeq amplicon sequencing will be provided. Finally, instructions on how to automatically retrieve nucleotide sequences from NCBI and therefore apply the pipeline to targets other than 16S rRNA gene (Greengenes, SILVA) and ITS (UNITE) will be discussed.

  12. An automated, fast and accurate registration method to link stranded seeds in permanent prostate implants

    NASA Astrophysics Data System (ADS)

    Westendorp, Hendrik; Nuver, Tonnis T.; Moerland, Marinus A.; Minken, André W.

    2015-10-01

    The geometry of a permanent prostate implant varies over time. Seeds can migrate and edema of the prostate affects the position of seeds. Seed movements directly influence dosimetry which relates to treatment quality. We present a method that tracks all individual seeds over time allowing quantification of seed movements. This linking procedure was tested on transrectal ultrasound (TRUS) and cone-beam CT (CBCT) datasets of 699 patients. These datasets were acquired intraoperatively during a dynamic implantation procedure, that combines both imaging modalities. The procedure was subdivided in four automatic linking steps. (I) The Hungarian Algorithm was applied to initially link seeds in CBCT and the corresponding TRUS datasets. (II) Strands were identified and optimized based on curvature and linefits: non optimal links were removed. (III) The positions of unlinked seeds were reviewed and were linked to incomplete strands if within curvature- and distance-thresholds. (IV) Finally, seeds close to strands were linked, also if the curvature-threshold was violated. After linking the seeds an affine transformation was applied. The procedure was repeated until the results were stable or the 6th iteration ended. All results were visually reviewed for mismatches and uncertainties. Eleven implants showed a mismatch and in 12 cases an uncertainty was identified. On average the linking procedure took 42 ms per case. This accurate and fast method has the potential to be used for other time spans, like Day 30, and other imaging modalities. It can potentially be used during a dynamic implantation procedure to faster and better evaluate the quality of the permanent prostate implant.

  13. Stable and accurate hybrid finite volume methods based on pure convexity arguments for hyperbolic systems of conservation law

    NASA Astrophysics Data System (ADS)

    De Vuyst, Florian

    2004-01-01

    This exploratory work tries to present first results of a novel approach for the numerical approximation of solutions of hyperbolic systems of conservation laws. The objective is to define stable and "reasonably" accurate numerical schemes while being free from any upwind process and from any computation of derivatives or mean Jacobian matrices. That means that we only want to perform flux evaluations. This would be useful for "complicated" systems like those of two-phase models where solutions of Riemann problems are hard, see impossible to compute. For Riemann or Roe-like solvers, each fluid model needs the particular computation of the Jacobian matrix of the flux and the hyperbolicity property which can be conditional for some of these models makes the matrices be not R-diagonalizable everywhere in the admissible state space. In this paper, we rather propose some numerical schemes where the stability is obtained using convexity considerations. A certain rate of accuracy is also expected. For that, we propose to build numerical hybrid fluxes that are convex combinations of the second-order Lax-Wendroff scheme flux and the first-order modified Lax-Friedrichs scheme flux with an "optimal" combination rate that ensures both minimal numerical dissipation and good accuracy. The resulting scheme is a central scheme-like method. We will also need and propose a definition of local dissipation by convexity for hyperbolic or elliptic-hyperbolic systems. This convexity argument allows us to overcome the difficulty of nonexistence of classical entropy-flux pairs for certain systems. We emphasize the systematic feature of the method which can be fastly implemented or adapted to any kind of systems, with general analytical or data-tabulated equations of state. The numerical results presented in the paper are not superior to many existing state-of-the-art numerical methods for conservation laws such as ENO, MUSCL or central scheme of Tadmor and coworkers. The interest is rather

  14. Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study.

    PubMed

    Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo; Peña, Isabel; Cabezas, Carlos; Alonso, José L

    2013-10-21

    The computational composite scheme purposely set up for accurately describing the electronic structure and spectroscopic properties of small biomolecules has been applied to the first study of the rotational spectrum of 2-thiouracil. The experimental investigation was made possible thanks to the combination of the laser ablation technique with Fourier transform microwave spectrometers. The joint experimental-computational study allowed us to determine the accurate molecular structure and spectroscopic properties of the title molecule, but more importantly, it demonstrates a reliable approach for the accurate investigation of isolated small biomolecules.

  15. ICE-COLA: towards fast and accurate synthetic galaxy catalogues optimizing a quasi-N-body method

    NASA Astrophysics Data System (ADS)

    Izard, Albert; Crocce, Martin; Fosalba, Pablo

    2016-07-01

    Next generation galaxy surveys demand the development of massive ensembles of galaxy mocks to model the observables and their covariances, what is computationally prohibitive using N-body simulations. COmoving Lagrangian Acceleration (COLA) is a novel method designed to make this feasible by following an approximate dynamics but with up to three orders of magnitude speed-ups when compared to an exact N-body. In this paper, we investigate the optimization of the code parameters in the compromise between computational cost and recovered accuracy in observables such as two-point clustering and halo abundance. We benchmark those observables with a state-of-the-art N-body run, the MICE Grand Challenge simulation. We find that using 40 time-steps linearly spaced since zi ˜ 20, and a force mesh resolution three times finer than that of the number of particles, yields a matter power spectrum within 1 per cent for k ≲ 1 h Mpc-1 and a halo mass function within 5 per cent of those in the N-body. In turn, the halo bias is accurate within 2 per cent for k ≲ 0.7 h Mpc-1 whereas, in redshift space, the halo monopole and quadrupole are within 4 per cent for k ≲ 0.4 h Mpc-1. These results hold for a broad range in redshift (0 < z < 1) and for all halo mass bins investigated (M > 1012.5 h-1 M⊙). To bring accuracy in clustering to one per cent level we study various methods that re-calibrate halo masses and/or velocities. We thus propose an optimized choice of COLA code parameters as a powerful tool to optimally exploit future galaxy surveys.

  16. Simple and accurate methods for quantifying deformation, disruption, and development in biological tissues

    PubMed Central

    Boyle, John J.; Kume, Maiko; Wyczalkowski, Matthew A.; Taber, Larry A.; Pless, Robert B.; Xia, Younan; Genin, Guy M.; Thomopoulos, Stavros

    2014-01-01

    When mechanical factors underlie growth, development, disease or healing, they often function through local regions of tissue where deformation is highly concentrated. Current optical techniques to estimate deformation can lack precision and accuracy in such regions due to challenges in distinguishing a region of concentrated deformation from an error in displacement tracking. Here, we present a simple and general technique for improving the accuracy and precision of strain estimation and an associated technique for distinguishing a concentrated deformation from a tracking error. The strain estimation technique improves accuracy relative to other state-of-the-art algorithms by directly estimating strain fields without first estimating displacements, resulting in a very simple method and low computational cost. The technique for identifying local elevation of strain enables for the first time the successful identification of the onset and consequences of local strain concentrating features such as cracks and tears in a highly strained tissue. We apply these new techniques to demonstrate a novel hypothesis in prenatal wound healing. More generally, the analytical methods we have developed provide a simple tool for quantifying the appearance and magnitude of localized deformation from a series of digital images across a broad range of disciplines. PMID:25165601

  17. Computational Thermochemistry and Benchmarking of Reliable Methods

    SciTech Connect

    Feller, David F.; Dixon, David A.; Dunning, Thom H.; Dupuis, Michel; McClemore, Doug; Peterson, Kirk A.; Xantheas, Sotiris S.; Bernholdt, David E.; Windus, Theresa L.; Chalasinski, Grzegorz; Fosada, Rubicelia; Olguim, Jorge; Dobbs, Kerwin D.; Frurip, Donald; Stevens, Walter J.; Rondan, Nelson; Chase, Jared M.; Nichols, Jeffrey A.

    2006-06-20

    During the first and second years of the Computational Thermochemistry and Benchmarking of Reliable Methods project, we completed several studies using the parallel computing capabilities of the NWChem software and Molecular Science Computing Facility (MSCF), including large-scale density functional theory (DFT), second-order Moeller-Plesset (MP2) perturbation theory, and CCSD(T) calculations. During the third year, we continued to pursue the computational thermodynamic and benchmarking studies outlined in our proposal. With the issues affecting the robustness of the coupled cluster part of NWChem resolved, we pursued studies of the heats-of-formation of compounds containing 5 to 7 first- and/or second-row elements and approximately 10 to 14 hydrogens. The size of these systems, when combined with the large basis sets (cc-pVQZ and aug-cc-pVQZ) that are necessary for extrapolating to the complete basis set limit, creates a formidable computational challenge, for which NWChem on NWMPP1 is well suited.

  18. Shifted power method for computing tensor eigenpairs.

    SciTech Connect

    Mayo, Jackson R.; Kolda, Tamara Gibson

    2010-10-01

    Recent work on eigenvalues and eigenvectors for tensors of order m {>=} 3 has been motivated by applications in blind source separation, magnetic resonance imaging, molecular conformation, and more. In this paper, we consider methods for computing real symmetric-tensor eigenpairs of the form Ax{sup m-1} = {lambda}x subject to {parallel}x{parallel} = 1, which is closely related to optimal rank-1 approximation of a symmetric tensor. Our contribution is a novel shifted symmetric higher-order power method (SS-HOPM), which we showis guaranteed to converge to a tensor eigenpair. SS-HOPM can be viewed as a generalization of the power iteration method for matrices or of the symmetric higher-order power method. Additionally, using fixed point analysis, we can characterize exactly which eigenpairs can and cannot be found by the method. Numerical examples are presented, including examples from an extension of the method to fnding complex eigenpairs.

  19. Shifted power method for computing tensor eigenvalues.

    SciTech Connect

    Mayo, Jackson R.; Kolda, Tamara Gibson

    2010-07-01

    Recent work on eigenvalues and eigenvectors for tensors of order m >= 3 has been motivated by applications in blind source separation, magnetic resonance imaging, molecular conformation, and more. In this paper, we consider methods for computing real symmetric-tensor eigenpairs of the form Ax{sup m-1} = lambda x subject to ||x||=1, which is closely related to optimal rank-1 approximation of a symmetric tensor. Our contribution is a shifted symmetric higher-order power method (SS-HOPM), which we show is guaranteed to converge to a tensor eigenpair. SS-HOPM can be viewed as a generalization of the power iteration method for matrices or of the symmetric higher-order power method. Additionally, using fixed point analysis, we can characterize exactly which eigenpairs can and cannot be found by the method. Numerical examples are presented, including examples from an extension of the method to finding complex eigenpairs.

  20. An accurate binding interaction model in de novo computational protein design of interactions: if you build it, they will bind.

    PubMed

    London, Nir; Ambroggio, Xavier

    2014-02-01

    Computational protein design efforts aim to create novel proteins and functions in an automated manner and, in the process, these efforts shed light on the factors shaping natural proteins. The focus of these efforts has progressed from the interior of proteins to their surface and the design of functions, such as binding or catalysis. Here we examine progress in the development of robust methods for the computational design of non-natural interactions between proteins and molecular targets such as other proteins or small molecules. This problem is referred to as the de novo computational design of interactions. Recent successful efforts in de novo enzyme design and the de novo design of protein-protein interactions open a path towards solving this problem. We examine the common themes in these efforts, and review recent studies aimed at understanding the nature of successes and failures in the de novo computational design of interactions. While several approaches culminated in success, the use of a well-defined structural model for a specific binding interaction in particular has emerged as a key strategy for a successful design, and is therefore reviewed with special consideration.

  1. Adaptive Mesh Refinement in Computational Astrophysics -- Methods and Applications

    NASA Astrophysics Data System (ADS)

    Balsara, D.

    2001-12-01

    The advent of robust, reliable and accurate higher order Godunov schemes for many of the systems of equations of interest in computational astrophysics has made it important to understand how to solve them in multi-scale fashion. This is so because the physics associated with astrophysical phenomena evolves in multi-scale fashion and we wish to arrive at a multi-scale simulational capability to represent the physics. Because astrophysical systems have magnetic fields, multi-scale magnetohydrodynamics (MHD) is of especial interest. In this paper we first discuss general issues in adaptive mesh refinement (AMR). We then focus on the important issues in carrying out divergence-free AMR-MHD and catalogue the progress we have made in that area. We show that AMR methods lend themselves to easy parallelization. We then discuss applications of the RIEMANN framework for AMR-MHD to problems in computational astophysics.

  2. A method for the accurate and smooth approximation of standard thermodynamic functions

    NASA Astrophysics Data System (ADS)

    Coufal, O.

    2013-01-01

    A method is proposed for the calculation of approximations of standard thermodynamic functions. The method is consistent with the physical properties of standard thermodynamic functions. This means that the approximation functions are, in contrast to the hitherto used approximations, continuous and smooth in every temperature interval in which no phase transformations take place. The calculation algorithm was implemented by the SmoothSTF program in the C++ language which is part of this paper. Program summaryProgram title:SmoothSTF Catalogue identifier: AENH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3807 No. of bytes in distributed program, including test data, etc.: 131965 Distribution format: tar.gz Programming language: C++. Computer: Any computer with gcc version 4.3.2 compiler. Operating system: Debian GNU Linux 6.0. The program can be run in operating systems in which the gcc compiler can be installed, see http://gcc.gnu.org/install/specific.html. RAM: 256 MB are sufficient for the table of standard thermodynamic functions with 500 lines Classification: 4.9. Nature of problem: Standard thermodynamic functions (STF) of individual substances are given by thermal capacity at constant pressure, entropy and enthalpy. STF are continuous and smooth in every temperature interval in which no phase transformations take place. The temperature dependence of STF as expressed by the table of its values is for further application approximated by temperature functions. In the paper, a method is proposed for calculating approximation functions which, in contrast to the hitherto used approximations, are continuous and smooth in every temperature interval. Solution method: The approximation functions are

  3. Accurate Finite Difference Algorithms

    NASA Technical Reports Server (NTRS)

    Goodrich, John W.

    1996-01-01

    Two families of finite difference algorithms for computational aeroacoustics are presented and compared. All of the algorithms are single step explicit methods, they have the same order of accuracy in both space and time, with examples up to eleventh order, and they have multidimensional extensions. One of the algorithm families has spectral like high resolution. Propagation with high order and high resolution algorithms can produce accurate results after O(10(exp 6)) periods of propagation with eight grid points per wavelength.

  4. Fast and accurate global multiphase arrival tracking: the irregular shortest-path method in a 3-D spherical earth model

    NASA Astrophysics Data System (ADS)

    Huang, Guo-Jiao; Bai, Chao-Ying; Greenhalgh, Stewart

    2013-09-01

    The traditional grid/cell-based wavefront expansion algorithms, such as the shortest path algorithm, can only find the first arrivals or multiply reflected (or mode converted) waves transmitted from subsurface interfaces, but cannot calculate the other later reflections/conversions having a minimax time path. In order to overcome the above limitations, we introduce the concept of a stationary minimax time path of Fermat's Principle into the multistage irregular shortest path method. Here we extend it from Cartesian coordinates for a flat earth model to global ray tracing of multiple phases in a 3-D complex spherical earth model. The ray tracing results for 49 different kinds of crustal, mantle and core phases show that the maximum absolute traveltime error is less than 0.12 s and the average absolute traveltime error is within 0.09 s when compared with the AK135 theoretical traveltime tables for a 1-D reference model. Numerical tests in terms of computational accuracy and CPU time consumption indicate that the new scheme is an accurate, efficient and a practical way to perform 3-D multiphase arrival tracking in regional or global traveltime tomography.

  5. Computational methods for ideal compressible flow

    NASA Technical Reports Server (NTRS)

    Vanleer, B.

    1983-01-01

    Conservative dissipative difference schemes for computing one dimensional flow are introduced, and the recognition and representation of flow discontinuities are discussed. Multidimensional methods are outlined. Second order finite volume schemes are introduced. Conversion of difference schemes for a single linear convection equation into schemes for the hyperbolic system of the nonlinear conservation laws of ideal compressible flow is explained. Approximate Riemann solvers are presented. Monotone initial value interpolation; and limiters, switches, and artificial dissipation are considered.

  6. Anatomically accurate high resolution modeling of human whole heart electromechanics: A strongly scalable algebraic multigrid solver method for nonlinear deformation

    PubMed Central

    Augustin, Christoph M.; Neic, Aurel; Liebmann, Manfred; Prassl, Anton J.; Niederer, Steven A.; Haase, Gundolf; Plank, Gernot

    2016-01-01

    Electromechanical (EM) models of the heart have been used successfully to study fundamental mechanisms underlying a heart beat in health and disease. However, in all modeling studies reported so far numerous simplifications were made in terms of representing biophysical details of cellular function and its heterogeneity, gross anatomy and tissue microstructure, as well as the bidirectional coupling between electrophysiology (EP) and tissue distension. One limiting factor is the employed spatial discretization methods which are not sufficiently flexible to accommodate complex geometries or resolve heterogeneities, but, even more importantly, the limited efficiency of the prevailing solver techniques which are not sufficiently scalable to deal with the incurring increase in degrees of freedom (DOF) when modeling cardiac electromechanics at high spatio-temporal resolution. This study reports on the development of a novel methodology for solving the nonlinear equation of finite elasticity using human whole organ models of cardiac electromechanics, discretized at a high para-cellular resolution. Three patient-specific, anatomically accurate, whole heart EM models were reconstructed from magnetic resonance (MR) scans at resolutions of 220 μm, 440 μm and 880 μm, yielding meshes of approximately 184.6, 24.4 and 3.7 million tetrahedral elements and 95.9, 13.2 and 2.1 million displacement DOF, respectively. The same mesh was used for discretizing the governing equations of both electrophysiology (EP) and nonlinear elasticity. A novel algebraic multigrid (AMG) preconditioner for an iterative Krylov solver was developed to deal with the resulting computational load. The AMG preconditioner was designed under the primary objective of achieving favorable strong scaling characteristics for both setup and solution runtimes, as this is key for exploiting current high performance computing hardware. Benchmark results using the 220 μm, 440 μm and 880 μm meshes demonstrate

  7. Anatomically accurate high resolution modeling of human whole heart electromechanics: A strongly scalable algebraic multigrid solver method for nonlinear deformation

    NASA Astrophysics Data System (ADS)

    Augustin, Christoph M.; Neic, Aurel; Liebmann, Manfred; Prassl, Anton J.; Niederer, Steven A.; Haase, Gundolf; Plank, Gernot

    2016-01-01

    Electromechanical (EM) models of the heart have been used successfully to study fundamental mechanisms underlying a heart beat in health and disease. However, in all modeling studies reported so far numerous simplifications were made in terms of representing biophysical details of cellular function and its heterogeneity, gross anatomy and tissue microstructure, as well as the bidirectional coupling between electrophysiology (EP) and tissue distension. One limiting factor is the employed spatial discretization methods which are not sufficiently flexible to accommodate complex geometries or resolve heterogeneities, but, even more importantly, the limited efficiency of the prevailing solver techniques which is not sufficiently scalable to deal with the incurring increase in degrees of freedom (DOF) when modeling cardiac electromechanics at high spatio-temporal resolution. This study reports on the development of a novel methodology for solving the nonlinear equation of finite elasticity using human whole organ models of cardiac electromechanics, discretized at a high para-cellular resolution. Three patient-specific, anatomically accurate, whole heart EM models were reconstructed from magnetic resonance (MR) scans at resolutions of 220 μm, 440 μm and 880 μm, yielding meshes of approximately 184.6, 24.4 and 3.7 million tetrahedral elements and 95.9, 13.2 and 2.1 million displacement DOF, respectively. The same mesh was used for discretizing the governing equations of both electrophysiology (EP) and nonlinear elasticity. A novel algebraic multigrid (AMG) preconditioner for an iterative Krylov solver was developed to deal with the resulting computational load. The AMG preconditioner was designed under the primary objective of achieving favorable strong scaling characteristics for both setup and solution runtimes, as this is key for exploiting current high performance computing hardware. Benchmark results using the 220 μm, 440 μm and 880 μm meshes demonstrate

  8. Analytic Method for Computing Instrument Pointing Jitter

    NASA Technical Reports Server (NTRS)

    Bayard, David

    2003-01-01

    A new method of calculating the root-mean-square (rms) pointing jitter of a scientific instrument (e.g., a camera, radar antenna, or telescope) is introduced based on a state-space concept. In comparison with the prior method of calculating the rms pointing jitter, the present method involves significantly less computation. The rms pointing jitter of an instrument (the square root of the jitter variance shown in the figure) is an important physical quantity which impacts the design of the instrument, its actuators, controls, sensory components, and sensor- output-sampling circuitry. Using the Sirlin, San Martin, and Lucke definition of pointing jitter, the prior method of computing the rms pointing jitter involves a frequency-domain integral of a rational polynomial multiplied by a transcendental weighting function, necessitating the use of numerical-integration techniques. In practice, numerical integration complicates the problem of calculating the rms pointing error. In contrast, the state-space method provides exact analytic expressions that can be evaluated without numerical integration.

  9. Computations of entropy bounds: Multidimensional geometric methods

    SciTech Connect

    Makaruk, H.E.

    1998-02-01

    The entropy bounds for constructive upper bound on the needed number-of-bits for solving a dichotomy is represented by the quotient of two multidimensional solid volumes. For minimization of this upper bound exact calculation of the volume of this quotient is needed. Three methods for exact computing of the volume of a given nD volume are presented: (1) general method for calculation any nD volume by slicing it into volumes of decreasing dimension is presented; (2) a method applying appropriate curvilinear coordinate system is described for volume bounded by symmetrical curvilinear hypersurfaces (spheres, cones, hyperboloids, ellipsoids, cylinders, etc.); and (3) an algorithm for dividing any nD complex into simplices and computing of the volume of the simplices is presented, supplemented by a general formula for calculation of volume of an nD simplex. These mathematical methods enable exact calculation of volume of any complicated multidimensional solids. The methods allow for the calculation of the minimal volume and lead to tighter bounds on the needed number-of-bits.

  10. A time-accurate implicit method for chemical non-equilibrium flows at all speeds

    NASA Technical Reports Server (NTRS)

    Shuen, Jian-Shun

    1992-01-01

    A new time accurate coupled solution procedure for solving the chemical non-equilibrium Navier-Stokes equations over a wide range of Mach numbers is described. The scheme is shown to be very efficient and robust for flows with velocities ranging from M less than or equal to 10(exp -10) to supersonic speeds.

  11. Probabilistic Computational Methods in Structural Failure Analysis

    NASA Astrophysics Data System (ADS)

    Krejsa, Martin; Kralik, Juraj

    2015-12-01

    Probabilistic methods are used in engineering where a computational model contains random variables. Each random variable in the probabilistic calculations contains uncertainties. Typical sources of uncertainties are properties of the material and production and/or assembly inaccuracies in the geometry or the environment where the structure should be located. The paper is focused on methods for the calculations of failure probabilities in structural failure and reliability analysis with special attention on newly developed probabilistic method: Direct Optimized Probabilistic Calculation (DOProC), which is highly efficient in terms of calculation time and the accuracy of the solution. The novelty of the proposed method lies in an optimized numerical integration that does not require any simulation technique. The algorithm has been implemented in mentioned software applications, and has been used several times in probabilistic tasks and probabilistic reliability assessments.

  12. CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES: An Accurate Image Simulation Method for High-Order Laue Zone Effects

    NASA Astrophysics Data System (ADS)

    Cai, Can-Ying; Zeng, Song-Jun; Liu, Hong-Rong; Yang, Qi-Bin

    2008-05-01

    A completely different formulation for simulation of the high order Laue zone (HOLZ) diffractions is derived. It refers to the new method, i.e. the Taylor series (TS) method. To check the validity and accuracy of the TS method, we take polyvinglidene fluoride (PVDF) crystal as an example to calculate the exit wavefunction by the conventional multi-slice (CMS) method and the TS method. The calculated results show that the TS method is much more accurate than the CMS method and is independent of the slice thicknesses. Moreover, the pure first order Laue zone wavefunction by the TS method can reflect the major potential distribution of the first reciprocal plane.

  13. Delamination detection using methods of computational intelligence

    NASA Astrophysics Data System (ADS)

    Ihesiulor, Obinna K.; Shankar, Krishna; Zhang, Zhifang; Ray, Tapabrata

    2012-11-01

    Abstract Reliable delamination prediction scheme is indispensable in order to prevent potential risks of catastrophic failures in composite structures. The existence of delaminations changes the vibration characteristics of composite laminates and hence such indicators can be used to quantify the health characteristics of laminates. An approach for online health monitoring of in-service composite laminates is presented in this paper that relies on methods based on computational intelligence. Typical changes in the observed vibration characteristics (i.e. change in natural frequencies) are considered as inputs to identify the existence, location and magnitude of delaminations. The performance of the proposed approach is demonstrated using numerical models of composite laminates. Since this identification problem essentially involves the solution of an optimization problem, the use of finite element (FE) methods as the underlying tool for analysis turns out to be computationally expensive. A surrogate assisted optimization approach is hence introduced to contain the computational time within affordable limits. An artificial neural network (ANN) model with Bayesian regularization is used as the underlying approximation scheme while an improved rate of convergence is achieved using a memetic algorithm. However, building of ANN surrogate models usually requires large training datasets. K-means clustering is effectively employed to reduce the size of datasets. ANN is also used via inverse modeling to determine the position, size and location of delaminations using changes in measured natural frequencies. The results clearly highlight the efficiency and the robustness of the approach.

  14. Computational method for free surface hydrodynamics

    SciTech Connect

    Hirt, C.W.; Nichols, B.D.

    1980-01-01

    There are numerous flow phenomena in pressure vessel and piping systems that involve the dynamics of free fluid surfaces. For example, fluid interfaces must be considered during the draining or filling of tanks, in the formation and collapse of vapor bubbles, and in seismically shaken vessels that are partially filled. To aid in the analysis of these types of flow phenomena, a new technique has been developed for the computation of complicated free-surface motions. This technique is based on the concept of a local average volume of fluid (VOF) and is embodied in a computer program for two-dimensional, transient fluid flow called SOLA-VOF. The basic approach used in the VOF technique is briefly described, and compared to other free-surface methods. Specific capabilities of the SOLA-VOF program are illustrated by generic examples of bubble growth and collapse, flows of immiscible fluid mixtures, and the confinement of spilled liquids.

  15. Fast and Accurate Data Extraction for Near Real-Time Registration of 3-D Ultrasound and Computed Tomography in Orthopedic Surgery.

    PubMed

    Brounstein, Anna; Hacihaliloglu, Ilker; Guy, Pierre; Hodgson, Antony; Abugharbieh, Rafeef

    2015-12-01

    Automatic, accurate and real-time registration is an important step in providing effective guidance and successful anatomic restoration in ultrasound (US)-based computer assisted orthopedic surgery. We propose a method in which local phase-based bone surfaces, extracted from intra-operative US data, are registered to pre-operatively segmented computed tomography data. Extracted bone surfaces are downsampled and reinforced with high curvature features. A novel hierarchical simplification algorithm is used to further optimize the point clouds. The final point clouds are represented as Gaussian mixture models and iteratively matched by minimizing the dissimilarity between them using an L2 metric. For 44 clinical data sets from 25 pelvic fracture patients and 49 phantom data sets, we report mean surface registration accuracies of 0.31 and 0.77 mm, respectively, with an average registration time of 1.41 s. Our results suggest the viability and potential of the chosen method for real-time intra-operative registration in orthopedic surgery.

  16. Fast and Accurate Data Extraction for Near Real-Time Registration of 3-D Ultrasound and Computed Tomography in Orthopedic Surgery.

    PubMed

    Brounstein, Anna; Hacihaliloglu, Ilker; Guy, Pierre; Hodgson, Antony; Abugharbieh, Rafeef

    2015-12-01

    Automatic, accurate and real-time registration is an important step in providing effective guidance and successful anatomic restoration in ultrasound (US)-based computer assisted orthopedic surgery. We propose a method in which local phase-based bone surfaces, extracted from intra-operative US data, are registered to pre-operatively segmented computed tomography data. Extracted bone surfaces are downsampled and reinforced with high curvature features. A novel hierarchical simplification algorithm is used to further optimize the point clouds. The final point clouds are represented as Gaussian mixture models and iteratively matched by minimizing the dissimilarity between them using an L2 metric. For 44 clinical data sets from 25 pelvic fracture patients and 49 phantom data sets, we report mean surface registration accuracies of 0.31 and 0.77 mm, respectively, with an average registration time of 1.41 s. Our results suggest the viability and potential of the chosen method for real-time intra-operative registration in orthopedic surgery. PMID:26365924

  17. Device and method for accurately measuring concentrations of airborne transuranic isotopes

    DOEpatents

    McIsaac, C.V.; Killian, E.W.; Grafwallner, E.G.; Kynaston, R.L.; Johnson, L.O.; Randolph, P.D.

    1996-09-03

    An alpha continuous air monitor (CAM) with two silicon alpha detectors and three sample collection filters is described. This alpha CAM design provides continuous sampling and also measures the cumulative transuranic (TRU), i.e., plutonium and americium, activity on the filter, and thus provides a more accurate measurement of airborne TRU concentrations than can be accomplished using a single fixed sample collection filter and a single silicon alpha detector. 7 figs.

  18. Device and method for accurately measuring concentrations of airborne transuranic isotopes

    DOEpatents

    McIsaac, Charles V.; Killian, E. Wayne; Grafwallner, Ervin G.; Kynaston, Ronnie L.; Johnson, Larry O.; Randolph, Peter D.

    1996-01-01

    An alpha continuous air monitor (CAM) with two silicon alpha detectors and three sample collection filters is described. This alpha CAM design provides continuous sampling and also measures the cumulative transuranic (TRU), i.e., plutonium and americium, activity on the filter, and thus provides a more accurate measurement of airborne TRU concentrations than can be accomplished using a single fixed sample collection filter and a single silicon alpha detector.

  19. Review of Computational Stirling Analysis Methods

    NASA Technical Reports Server (NTRS)

    Dyson, Rodger W.; Wilson, Scott D.; Tew, Roy C.

    2004-01-01

    Nuclear thermal to electric power conversion carries the promise of longer duration missions and higher scientific data transmission rates back to Earth for both Mars rovers and deep space missions. A free-piston Stirling convertor is a candidate technology that is considered an efficient and reliable power conversion device for such purposes. While already very efficient, it is believed that better Stirling engines can be developed if the losses inherent its current designs could be better understood. However, they are difficult to instrument and so efforts are underway to simulate a complete Stirling engine numerically. This has only recently been attempted and a review of the methods leading up to and including such computational analysis is presented. And finally it is proposed that the quality and depth of Stirling loss understanding may be improved by utilizing the higher fidelity and efficiency of recently developed numerical methods. One such method, the Ultra HI-Fl technique is presented in detail.

  20. Computational Statistical Methods for Social Network Models

    PubMed Central

    Hunter, David R.; Krivitsky, Pavel N.; Schweinberger, Michael

    2013-01-01

    We review the broad range of recent statistical work in social network models, with emphasis on computational aspects of these methods. Particular focus is applied to exponential-family random graph models (ERGM) and latent variable models for data on complete networks observed at a single time point, though we also briefly review many methods for incompletely observed networks and networks observed at multiple time points. Although we mention far more modeling techniques than we can possibly cover in depth, we provide numerous citations to current literature. We illustrate several of the methods on a small, well-known network dataset, Sampson’s monks, providing code where possible so that these analyses may be duplicated. PMID:23828720

  1. Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants.

    PubMed

    Alecu, I M; Truhlar, Donald G

    2011-12-29

    Multistructural canonical variational-transition-state theory with multidimensional tunneling (MS-CVT/MT) is employed to calculate thermal rate constants for the abstraction of hydrogen atoms from both positions of methanol by the hydroperoxyl and methyl radicals over the temperature range 100-3000 K. The M08-HX hybrid meta-generalized gradient approximation density functional and M08-HX with specific reaction parameters, both with the maug-cc-pVTZ basis set, were validated in part 1 of this study (Alecu, I. M.; Truhlar, D. G. J. Phys. Chem. A2011, 115, 2811) against highly accurate CCSDT(2)(Q)/CBS calculations for the energetics of these reactions, and they are used here to compute the properties of all stationary points and the energies, gradients, and Hessians of nonstationary points along each considered reaction path. The internal rotations in some of the transition states are found to be highly anharmonic and strongly coupled to each other, and they generate multiple structures (conformations) whose contributions are included in the partition function. It is shown that the previous estimates for these rate constants used to build kinetic models for the combustion of methanol, some of which were based on transition state theory calculations with one-dimensional tunneling corrections and harmonic-oscillator approximations or separable one-dimensional hindered rotor treatments of torsions, are appreciably different than the ones presently calculated using MS-CVT/MT. The rate constants obtained from the best MS-CVT/MT calculations carried out in this study, in which the important effects of corner cutting due to small and large reaction path curvature are captured via a microcanonical optimized multidimensional tunneling (μOMT) treatment, are recommended for future refinement of the kinetic model for methanol combustion. PMID:22059377

  2. Computational finite element bone mechanics accurately predicts mechanical competence in the human radius of an elderly population.

    PubMed

    Mueller, Thomas L; Christen, David; Sandercott, Steve; Boyd, Steven K; van Rietbergen, Bert; Eckstein, Felix; Lochmüller, Eva-Maria; Müller, Ralph; van Lenthe, G Harry

    2011-06-01

    High-resolution peripheral quantitative computed tomography (HR-pQCT) is clinically available today and provides a non-invasive measure of 3D bone geometry and micro-architecture with unprecedented detail. In combination with microarchitectural finite element (μFE) models it can be used to determine bone strength using a strain-based failure criterion. Yet, images from only a relatively small part of the radius are acquired and it is not known whether the region recommended for clinical measurements does predict forearm fracture load best. Furthermore, it is questionable whether the currently used failure criterion is optimal because of improvements in image resolution, changes in the clinically measured volume of interest, and because the failure criterion depends on the amount of bone present. Hence, we hypothesized that bone strength estimates would improve by measuring a region closer to the subchondral plate, and by defining a failure criterion that would be independent of the measured volume of interest. To answer our hypotheses, 20% of the distal forearm length from 100 cadaveric but intact human forearms was measured using HR-pQCT. μFE bone strength was analyzed for different subvolumes, as well as for the entire 20% of the distal radius length. Specifically, failure criteria were developed that provided accurate estimates of bone strength as assessed experimentally. It was shown that distal volumes were better in predicting bone strength than more proximal ones. Clinically speaking, this would argue to move the volume of interest for the HR-pQCT measurements even more distally than currently recommended by the manufacturer. Furthermore, new parameter settings using the strain-based failure criterion are presented providing better accuracy for bone strength estimates.

  3. Computed-tomography-based finite-element models of long bones can accurately capture strain response to bending and torsion.

    PubMed

    Varghese, Bino; Short, David; Penmetsa, Ravi; Goswami, Tarun; Hangartner, Thomas

    2011-04-29

    Finite element (FE) models of long bones constructed from computed-tomography (CT) data are emerging as an invaluable tool in the field of bone biomechanics. However, the performance of such FE models is highly dependent on the accurate capture of geometry and appropriate assignment of material properties. In this study, a combined numerical-experimental study is performed comparing FE-predicted surface strains with strain-gauge measurements. Thirty-six major, cadaveric, long bones (humerus, radius, femur and tibia), which cover a wide range of bone sizes, were tested under three-point bending and torsion. The FE models were constructed from trans-axial volumetric CT scans, and the segmented bone images were corrected for partial-volume effects. The material properties (Young's modulus for cortex, density-modulus relationship for trabecular bone and Poisson's ratio) were calibrated by minimizing the error between experiments and simulations among all bones. The R(2) values of the measured strains versus load under three-point bending and torsion were 0.96-0.99 and 0.61-0.99, respectively, for all bones in our dataset. The errors of the calculated FE strains in comparison to those measured using strain gauges in the mechanical tests ranged from -6% to 7% under bending and from -37% to 19% under torsion. The observation of comparatively low errors and high correlations between the FE-predicted strains and the experimental strains, across the various types of bones and loading conditions (bending and torsion), validates our approach to bone segmentation and our choice of material properties.

  4. A method to compute the QRPA

    NASA Astrophysics Data System (ADS)

    Avogadro, Paolo; Nakatsukasa, Takashi

    2009-10-01

    We introduce the finite amplitude method (FAM) for the QRPA. This method allows to build fully self consistent QRPA codes; since the FAM method is not limited to spherically symmetric systems it is helpful in the solution of the deformed QRPA problem where the construction of the matrices is a difficult task in itself. All that is needed to write a QRPA code with the FAM method is a HFB code; the residual fields ( δh(φ), δh^(φ), δδ(φ) and δ̂(φ)), which usually are the difficult part to be calculated, are computed with a numerical derivation which requires the quasi-particle amplitudes previously obtained with the HFB code and the QRPA amplitudes. The FAM method is not involved in the diagonalization of the QRPA matrices, a task which can be solved via iterative methods (like the Conjugate Gradient Method).[4pt] [1] T. Nakatsukasa, T. Inakura and K. Yabana: Phys. Rev. C 76 024318 (2007)

  5. Multiscale Methods, Parallel Computation, and Neural Networks for Real-Time Computer Vision.

    NASA Astrophysics Data System (ADS)

    Battiti, Roberto

    1990-01-01

    This thesis presents new algorithms for low and intermediate level computer vision. The guiding ideas in the presented approach are those of hierarchical and adaptive processing, concurrent computation, and supervised learning. Processing of the visual data at different resolutions is used not only to reduce the amount of computation necessary to reach the fixed point, but also to produce a more accurate estimation of the desired parameters. The presented adaptive multiple scale technique is applied to the problem of motion field estimation. Different parts of the image are analyzed at a resolution that is chosen in order to minimize the error in the coefficients of the differential equations to be solved. Tests with video-acquired images show that velocity estimation is more accurate over a wide range of motion with respect to the homogeneous scheme. In some cases introduction of explicit discontinuities coupled to the continuous variables can be used to avoid propagation of visual information from areas corresponding to objects with different physical and/or kinematic properties. The human visual system uses concurrent computation in order to process the vast amount of visual data in "real -time." Although with different technological constraints, parallel computation can be used efficiently for computer vision. All the presented algorithms have been implemented on medium grain distributed memory multicomputers with a speed-up approximately proportional to the number of processors used. A simple two-dimensional domain decomposition assigns regions of the multiresolution pyramid to the different processors. The inter-processor communication needed during the solution process is proportional to the linear dimension of the assigned domain, so that efficiency is close to 100% if a large region is assigned to each processor. Finally, learning algorithms are shown to be a viable technique to engineer computer vision systems for different applications starting from

  6. Fast and accurate finite element analysis of large-scale three-dimensional photonic devices with a robust domain decomposition method.

    PubMed

    Xue, Ming-Feng; Kang, Young Mo; Arbabi, Amir; McKeown, Steven J; Goddard, Lynford L; Jin, Jian-Ming

    2014-02-24

    A fast and accurate full-wave technique based on the dual-primal finite element tearing and interconnecting method and the second-order transmission condition is presented for large-scale three-dimensional photonic device simulations. The technique decomposes a general three-dimensional electromagnetic problem into smaller subdomain problems so that parallel computing can be performed on distributed-memory computer clusters to reduce the simulation time significantly. With the electric fields computed everywhere, photonic device parameters such as transmission and reflection coefficients are extracted. Several photonic devices, with simulation volumes up to 1.9×10(4) (λ/n(avg))3 and modeled with over one hundred million unknowns, are simulated to demonstrate the application, efficiency, and capability of this technique. The simulations show good agreement with experimental results and in a special case with a simplified two-dimensional simulation.

  7. Evolutionary Computing Methods for Spectral Retrieval

    NASA Technical Reports Server (NTRS)

    Terrile, Richard; Fink, Wolfgang; Huntsberger, Terrance; Lee, Seugwon; Tisdale, Edwin; VonAllmen, Paul; Tinetti, Geivanna

    2009-01-01

    A methodology for processing spectral images to retrieve information on underlying physical, chemical, and/or biological phenomena is based on evolutionary and related computational methods implemented in software. In a typical case, the solution (the information that one seeks to retrieve) consists of parameters of a mathematical model that represents one or more of the phenomena of interest. The methodology was developed for the initial purpose of retrieving the desired information from spectral image data acquired by remote-sensing instruments aimed at planets (including the Earth). Examples of information desired in such applications include trace gas concentrations, temperature profiles, surface types, day/night fractions, cloud/aerosol fractions, seasons, and viewing angles. The methodology is also potentially useful for retrieving information on chemical and/or biological hazards in terrestrial settings. In this methodology, one utilizes an iterative process that minimizes a fitness function indicative of the degree of dissimilarity between observed and synthetic spectral and angular data. The evolutionary computing methods that lie at the heart of this process yield a population of solutions (sets of the desired parameters) within an accuracy represented by a fitness-function value specified by the user. The evolutionary computing methods (ECM) used in this methodology are Genetic Algorithms and Simulated Annealing, both of which are well-established optimization techniques and have also been described in previous NASA Tech Briefs articles. These are embedded in a conceptual framework, represented in the architecture of the implementing software, that enables automatic retrieval of spectral and angular data and analysis of the retrieved solutions for uniqueness.

  8. An inverse method for computation of structural stiffness distributions of aeroelastically optimized wings

    NASA Astrophysics Data System (ADS)

    Schuster, David M.

    1993-04-01

    An inverse method has been developed to compute the structural stiffness properties of wings given a specified wing loading and aeroelastic twist distribution. The method directly solves for the bending and torsional stiffness distribution of the wing using a modal representation of these properties. An aeroelastic design problem involving the use of a computational aerodynamics method to optimize the aeroelastic twist distribution of a tighter wing operating at maneuver flight conditions is used to demonstrate the application of the method. This exercise verifies the ability of the inverse scheme to accurately compute the structural stiffness distribution required to generate a specific aeroelastic twist under a specified aeroelastic load.

  9. A Simple yet Accurate Method for Students to Determine Asteroid Rotation Periods from Fragmented Light Curve Data

    ERIC Educational Resources Information Center

    Beare, R. A.

    2008-01-01

    Professional astronomers use specialized software not normally available to students to determine the rotation periods of asteroids from fragmented light curve data. This paper describes a simple yet accurate method based on Microsoft Excel[R] that enables students to find periods in asteroid light curve and other discontinuous time series data of…

  10. Atmospheric transmittance of an absorbing gas. 4. OPTRAN: a computationally fast and accurate transmittance model for absorbing gases with fixed and with variable mixing ratios at variable viewing angles

    NASA Astrophysics Data System (ADS)

    McMillin, L. M.; Crone, L. J.; Goldberg, M. D.; Kleespies, T. J.

    1995-09-01

    A fast and accurate method for the generation of atmospheric transmittances, optical path transmittance (OPTRAN), is described. Results from OPTRAN are compared with those produced by other currently used methods. OPTRAN produces transmittances that can be used to generate brightness temperatures that are accurate to better than 0.2 K, well over 10 times as accurate as the current methods. This is significant because it brings the accuracy of transmittance computation to a level at which it will not adversely affect atmospheric retrievals. OPTRAN is the product of an evolution of approaches developed earlier at the National Environmental Satellite, Data, and Information Service. A majorfeature of OPTRAN that contributes to its accuracy is that transmittance is obtained as a function of the absorber amount rather than the pressure.

  11. Fast and accurate determination of 3D temperature distribution using fraction-step semi-implicit method

    NASA Astrophysics Data System (ADS)

    Cen, Wei; Hoppe, Ralph; Gu, Ning

    2016-09-01

    In this paper, we proposed a method to numerically determinate 3-dimensional thermal response due to electromagnetic exposure quickly and accurately. Due to the stability criterion the explicit finite-difference time-domain (FDTD) method works fast only if the spatial step is not set very small. In this paper, the semi-implicit Crank-Nicholson method for time domain discretization with unconditional time stability is proposed, where the idea of fractional steps method was utilized in 3-dimension so that an efficient numerical implementation is obtained. Compared with the explicit FDTD, with similar numerical precision, the proposed method takes less than 1/200 of the execution time.

  12. Computational methods for optical molecular imaging

    PubMed Central

    Chen, Duan; Wei, Guo-Wei; Cong, Wen-Xiang; Wang, Ge

    2010-01-01

    Summary A new computational technique, the matched interface and boundary (MIB) method, is presented to model the photon propagation in biological tissue for the optical molecular imaging. Optical properties have significant differences in different organs of small animals, resulting in discontinuous coefficients in the diffusion equation model. Complex organ shape of small animal induces singularities of the geometric model as well. The MIB method is designed as a dimension splitting approach to decompose a multidimensional interface problem into one-dimensional ones. The methodology simplifies the topological relation near an interface and is able to handle discontinuous coefficients and complex interfaces with geometric singularities. In the present MIB method, both the interface jump condition and the photon flux jump conditions are rigorously enforced at the interface location by using only the lowest-order jump conditions. This solution near the interface is smoothly extended across the interface so that central finite difference schemes can be employed without the loss of accuracy. A wide range of numerical experiments are carried out to validate the proposed MIB method. The second-order convergence is maintained in all benchmark problems. The fourth-order convergence is also demonstrated for some three-dimensional problems. The robustness of the proposed method over the variable strength of the linear term of the diffusion equation is also examined. The performance of the present approach is compared with that of the standard finite element method. The numerical study indicates that the proposed method is a potentially efficient and robust approach for the optical molecular imaging. PMID:20485461

  13. Numerical Methods of Computational Electromagnetics for Complex Inhomogeneous Systems

    SciTech Connect

    Cai, Wei

    2014-05-15

    Understanding electromagnetic phenomena is the key in many scientific investigation and engineering designs such as solar cell designs, studying biological ion channels for diseases, and creating clean fusion energies, among other things. The objectives of the project are to develop high order numerical methods to simulate evanescent electromagnetic waves occurring in plasmon solar cells and biological ion-channels, where local field enhancement within random media in the former and long range electrostatic interactions in the latter are of major challenges for accurate and efficient numerical computations. We have accomplished these objectives by developing high order numerical methods for solving Maxwell equations such as high order finite element basis for discontinuous Galerkin methods, well-conditioned Nedelec edge element method, divergence free finite element basis for MHD, and fast integral equation methods for layered media. These methods can be used to model the complex local field enhancement in plasmon solar cells. On the other hand, to treat long range electrostatic interaction in ion channels, we have developed image charge based method for a hybrid model in combining atomistic electrostatics and continuum Poisson-Boltzmann electrostatics. Such a hybrid model will speed up the molecular dynamics simulation of transport in biological ion-channels.

  14. Review methods for image segmentation from computed tomography images

    SciTech Connect

    Mamat, Nurwahidah; Rahman, Wan Eny Zarina Wan Abdul; Soh, Shaharuddin Cik; Mahmud, Rozi

    2014-12-04

    Image segmentation is a challenging process in order to get the accuracy of segmentation, automation and robustness especially in medical images. There exist many segmentation methods that can be implemented to medical images but not all methods are suitable. For the medical purposes, the aims of image segmentation are to study the anatomical structure, identify the region of interest, measure tissue volume to measure growth of tumor and help in treatment planning prior to radiation therapy. In this paper, we present a review method for segmentation purposes using Computed Tomography (CT) images. CT images has their own characteristics that affect the ability to visualize anatomic structures and pathologic features such as blurring of the image and visual noise. The details about the methods, the goodness and the problem incurred in the methods will be defined and explained. It is necessary to know the suitable segmentation method in order to get accurate segmentation. This paper can be a guide to researcher to choose the suitable segmentation method especially in segmenting the images from CT scan.

  15. Estimation method of point spread function based on Kalman filter for accurately evaluating real optical properties of photonic crystal fibers.

    PubMed

    Shen, Yan; Lou, Shuqin; Wang, Xin

    2014-03-20

    The evaluation accuracy of real optical properties of photonic crystal fibers (PCFs) is determined by the accurate extraction of air hole edges from microscope images of cross sections of practical PCFs. A novel estimation method of point spread function (PSF) based on Kalman filter is presented to rebuild the micrograph image of the PCF cross-section and thus evaluate real optical properties for practical PCFs. Through tests on both artificially degraded images and microscope images of cross sections of practical PCFs, we prove that the proposed method can achieve more accurate PSF estimation and lower PSF variance than the traditional Bayesian estimation method, and thus also reduce the defocus effect. With this method, we rebuild the microscope images of two kinds of commercial PCFs produced by Crystal Fiber and analyze the real optical properties of these PCFs. Numerical results are in accord with the product parameters.

  16. Retention Projection Enables Accurate Calculation of Liquid Chromatographic Retention Times Across Labs and Methods

    PubMed Central

    Abate-Pella, Daniel; Freund, Dana M.; Ma, Yan; Simón-Manso, Yamil; Hollender, Juliane; Broeckling, Corey D.; Huhman, David V.; Krokhin, Oleg V.; Stoll, Dwight R.; Hegeman, Adrian D.; Kind, Tobias; Fiehn, Oliver; Schymanski, Emma L.; Prenni, Jessica E.; Sumner, Lloyd W.; Boswell, Paul G.

    2015-01-01

    Identification of small molecules by liquid chromatography-mass spectrometry (LC-MS) can be greatly improved if the chromatographic retention information is used along with mass spectral information to narrow down the lists of candidates. Linear retention indexing remains the standard for sharing retention data across labs, but it is unreliable because it cannot properly account for differences in the experimental conditions used by various labs, even when the differences are relatively small and unintentional. On the other hand, an approach called “retention projection” properly accounts for many intentional differences in experimental conditions, and when combined with a “back-calculation” methodology described recently, it also accounts for unintentional differences. In this study, the accuracy of this methodology is compared with linear retention indexing across eight different labs. When each lab ran a test mixture under a range of multi-segment gradients and flow rates they selected independently, retention projections averaged 22-fold more accurate for uncharged compounds because they properly accounted for these intentional differences, which were more pronounced in steep gradients. When each lab ran the test mixture under nominally the same conditions, which is the ideal situation to reproduce linear retention indices, retention projections still averaged 2-fold more accurate because they properly accounted for many unintentional differences between the LC systems. To the best of our knowledge, this is the most successful study to date aiming to calculate (or even just to reproduce) LC gradient retention across labs, and it is the only study in which retention was reliably calculated under various multi-segment gradients and flow rates chosen independently by labs. PMID:26292625

  17. Computational electromagnetic methods for transcranial magnetic stimulation

    NASA Astrophysics Data System (ADS)

    Gomez, Luis J.

    Transcranial magnetic stimulation (TMS) is a noninvasive technique used both as a research tool for cognitive neuroscience and as a FDA approved treatment for depression. During TMS, coils positioned near the scalp generate electric fields and activate targeted brain regions. In this thesis, several computational electromagnetics methods that improve the analysis, design, and uncertainty quantification of TMS systems were developed. Analysis: A new fast direct technique for solving the large and sparse linear system of equations (LSEs) arising from the finite difference (FD) discretization of Maxwell's quasi-static equations was developed. Following a factorization step, the solver permits computation of TMS fields inside realistic brain models in seconds, allowing for patient-specific real-time usage during TMS. The solver is an alternative to iterative methods for solving FD LSEs, often requiring run-times of minutes. A new integral equation (IE) method for analyzing TMS fields was developed. The human head is highly-heterogeneous and characterized by high-relative permittivities (107). IE techniques for analyzing electromagnetic interactions with such media suffer from high-contrast and low-frequency breakdowns. The novel high-permittivity and low-frequency stable internally combined volume-surface IE method developed. The method not only applies to the analysis of high-permittivity objects, but it is also the first IE tool that is stable when analyzing highly-inhomogeneous negative permittivity plasmas. Design: TMS applications call for electric fields to be sharply focused on regions that lie deep inside the brain. Unfortunately, fields generated by present-day Figure-8 coils stimulate relatively large regions near the brain surface. An optimization method for designing single feed TMS coil-arrays capable of producing more localized and deeper stimulation was developed. Results show that the coil-arrays stimulate 2.4 cm into the head while stimulating 3

  18. Computational predictive methods for fracture and fatigue

    NASA Astrophysics Data System (ADS)

    Cordes, J.; Chang, A. T.; Nelson, N.; Kim, Y.

    1994-09-01

    The damage-tolerant design philosophy as used by aircraft industries enables aircraft components and aircraft structures to operate safely with minor damage, small cracks, and flaws. Maintenance and inspection procedures insure that damages developed during service remain below design values. When damage is found, repairs or design modifications are implemented and flight is resumed. Design and redesign guidelines, such as military specifications MIL-A-83444, have successfully reduced the incidence of damage and cracks. However, fatigue cracks continue to appear in aircraft well before the design life has expired. The F16 airplane, for instance, developed small cracks in the engine mount, wing support, bulk heads, the fuselage upper skin, the fuel shelf joints, and along the upper wings. Some cracks were found after 600 hours of the 8000 hour design service life and design modifications were required. Tests on the F16 plane showed that the design loading conditions were close to the predicted loading conditions. Improvements to analytic methods for predicting fatigue crack growth adjacent to holes, when multiple damage sites are present, and in corrosive environments would result in more cost-effective designs, fewer repairs, and fewer redesigns. The overall objective of the research described in this paper is to develop, verify, and extend the computational efficiency of analysis procedures necessary for damage tolerant design. This paper describes an elastic/plastic fracture method and an associated fatigue analysis method for damage tolerant design. Both methods are unique in that material parameters such as fracture toughness, R-curve data, and fatigue constants are not required. The methods are implemented with a general-purpose finite element package. Several proof-of-concept examples are given. With further development, the methods could be extended for analysis of multi-site damage, creep-fatigue, and corrosion fatigue problems.

  19. Computational predictive methods for fracture and fatigue

    NASA Technical Reports Server (NTRS)

    Cordes, J.; Chang, A. T.; Nelson, N.; Kim, Y.

    1994-01-01

    The damage-tolerant design philosophy as used by aircraft industries enables aircraft components and aircraft structures to operate safely with minor damage, small cracks, and flaws. Maintenance and inspection procedures insure that damages developed during service remain below design values. When damage is found, repairs or design modifications are implemented and flight is resumed. Design and redesign guidelines, such as military specifications MIL-A-83444, have successfully reduced the incidence of damage and cracks. However, fatigue cracks continue to appear in aircraft well before the design life has expired. The F16 airplane, for instance, developed small cracks in the engine mount, wing support, bulk heads, the fuselage upper skin, the fuel shelf joints, and along the upper wings. Some cracks were found after 600 hours of the 8000 hour design service life and design modifications were required. Tests on the F16 plane showed that the design loading conditions were close to the predicted loading conditions. Improvements to analytic methods for predicting fatigue crack growth adjacent to holes, when multiple damage sites are present, and in corrosive environments would result in more cost-effective designs, fewer repairs, and fewer redesigns. The overall objective of the research described in this paper is to develop, verify, and extend the computational efficiency of analysis procedures necessary for damage tolerant design. This paper describes an elastic/plastic fracture method and an associated fatigue analysis method for damage tolerant design. Both methods are unique in that material parameters such as fracture toughness, R-curve data, and fatigue constants are not required. The methods are implemented with a general-purpose finite element package. Several proof-of-concept examples are given. With further development, the methods could be extended for analysis of multi-site damage, creep-fatigue, and corrosion fatigue problems.

  20. An experiment in hurricane track prediction using parallel computing methods

    NASA Technical Reports Server (NTRS)

    Song, Chang G.; Jwo, Jung-Sing; Lakshmivarahan, S.; Dhall, S. K.; Lewis, John M.; Velden, Christopher S.

    1994-01-01

    The barotropic model is used to explore the advantages of parallel processing in deterministic forecasting. We apply this model to the track forecasting of hurricane Elena (1985). In this particular application, solutions to systems of elliptic equations are the essence of the computational mechanics. One set of equations is associated with the decomposition of the wind into irrotational and nondivergent components - this determines the initial nondivergent state. Another set is associated with recovery of the streamfunction from the forecasted vorticity. We demonstrate that direct parallel methods based on accelerated block cyclic reduction (BCR) significantly reduce the computational time required to solve the elliptic equations germane to this decomposition and forecast problem. A 72-h track prediction was made using incremental time steps of 16 min on a network of 3000 grid points nominally separated by 100 km. The prediction took 30 sec on the 8-processor Alliant FX/8 computer. This was a speed-up of 3.7 when compared to the one-processor version. The 72-h prediction of Elena's track was made as the storm moved toward Florida's west coast. Approximately 200 km west of Tampa Bay, Elena executed a dramatic recurvature that ultimately changed its course toward the northwest. Although the barotropic track forecast was unable to capture the hurricane's tight cycloidal looping maneuver, the subsequent northwesterly movement was accurately forecasted as was the location and timing of landfall near Mobile Bay.

  1. Automated methods for accurate determination of the critical velocity of packed bed chromatography.

    PubMed

    Chang, Yu-Chih; Gerontas, Spyridon; Titchener-Hooker, Nigel J

    2012-01-01

    Knowing the critical velocity (ucrit) of a chromatography column is an important part of process development as it allows the optimization of chromatographic flow conditions. The conventional flow step method for determining ucrit is prone to error as it depends heavily on human judgment. In this study, two automated methods for determining ucrit have been developed: the automatic flow step (AFS) method and the automatic pressure step (APS) method. In the AFS method, the column pressure drop is monitored upon application of automated incremental increases in flow velocity, whereas in the APS method the flow velocity is monitored upon application of automated incremental increases in pressure drop. The APS method emerged as the one with the higher levels of accuracy, efficiency and ease of application having the greater potential to assist defining the best operational parameters of a chromatography column.

  2. Domain decomposition methods in computational fluid dynamics

    NASA Technical Reports Server (NTRS)

    Gropp, William D.; Keyes, David E.

    1992-01-01

    The divide-and-conquer paradigm of iterative domain decomposition, or substructuring, has become a practical tool in computational fluid dynamic applications because of its flexibility in accommodating adaptive refinement through locally uniform (or quasi-uniform) grids, its ability to exploit multiple discretizations of the operator equations, and the modular pathway it provides towards parallelism. These features are illustrated on the classic model problem of flow over a backstep using Newton's method as the nonlinear iteration. Multiple discretizations (second-order in the operator and first-order in the preconditioner) and locally uniform mesh refinement pay dividends separately, and they can be combined synergistically. Sample performance results are included from an Intel iPSC/860 hypercube implementation.

  3. Computational simulation methods for composite fracture mechanics

    NASA Technical Reports Server (NTRS)

    Murthy, Pappu L. N.

    1988-01-01

    Structural integrity, durability, and damage tolerance of advanced composites are assessed by studying damage initiation at various scales (micro, macro, and global) and accumulation and growth leading to global failure, quantitatively and qualitatively. In addition, various fracture toughness parameters associated with a typical damage and its growth must be determined. Computational structural analysis codes to aid the composite design engineer in performing these tasks were developed. CODSTRAN (COmposite Durability STRuctural ANalysis) is used to qualitatively and quantitatively assess the progressive damage occurring in composite structures due to mechanical and environmental loads. Next, methods are covered that are currently being developed and used at Lewis to predict interlaminar fracture toughness and related parameters of fiber composites given a prescribed damage. The general purpose finite element code MSC/NASTRAN was used to simulate the interlaminar fracture and the associated individual as well as mixed-mode strain energy release rates in fiber composites.

  4. Domain decomposition methods in computational fluid dynamics

    NASA Technical Reports Server (NTRS)

    Gropp, William D.; Keyes, David E.

    1991-01-01

    The divide-and-conquer paradigm of iterative domain decomposition, or substructuring, has become a practical tool in computational fluid dynamic applications because of its flexibility in accommodating adaptive refinement through locally uniform (or quasi-uniform) grids, its ability to exploit multiple discretizations of the operator equations, and the modular pathway it provides towards parallelism. These features are illustrated on the classic model problem of flow over a backstep using Newton's method as the nonlinear iteration. Multiple discretizations (second-order in the operator and first-order in the preconditioner) and locally uniform mesh refinement pay dividends separately, and they can be combined synergistically. Sample performance results are included from an Intel iPSC/860 hypercube implementation.

  5. Modules and methods for all photonic computing

    DOEpatents

    Schultz, David R.; Ma, Chao Hung

    2001-01-01

    A method for all photonic computing, comprising the steps of: encoding a first optical/electro-optical element with a two dimensional mathematical function representing input data; illuminating the first optical/electro-optical element with a collimated beam of light; illuminating a second optical/electro-optical element with light from the first optical/electro-optical element, the second optical/electro-optical element having a characteristic response corresponding to an iterative algorithm useful for solving a partial differential equation; iteratively recirculating the signal through the second optical/electro-optical element with light from the second optical/electro-optical element for a predetermined number of iterations; and, after the predetermined number of iterations, optically and/or electro-optically collecting output data representing an iterative optical solution from the second optical/electro-optical element.

  6. 47 CFR 80.771 - Method of computing coverage.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 5 2011-10-01 2011-10-01 false Method of computing coverage. 80.771 Section 80... STATIONS IN THE MARITIME SERVICES Standards for Computing Public Coast Station VHF Coverage § 80.771 Method of computing coverage. Compute the +17 dBu contour as follows: (a) Determine the effective...

  7. 47 CFR 80.771 - Method of computing coverage.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false Method of computing coverage. 80.771 Section 80... STATIONS IN THE MARITIME SERVICES Standards for Computing Public Coast Station VHF Coverage § 80.771 Method of computing coverage. Compute the +17 dBu contour as follows: (a) Determine the effective...

  8. PREFACE: Theory, Modelling and Computational methods for Semiconductors

    NASA Astrophysics Data System (ADS)

    Migliorato, Max; Probert, Matt

    2010-04-01

    These conference proceedings contain the written papers of the contributions presented at the 2nd International Conference on: Theory, Modelling and Computational methods for Semiconductors. The conference was held at the St Williams College, York, UK on 13th-15th Jan 2010. The previous conference in this series took place in 2008 at the University of Manchester, UK. The scope of this conference embraces modelling, theory and the use of sophisticated computational tools in Semiconductor science and technology, where there is a substantial potential for time saving in R&D. The development of high speed computer architectures is finally allowing the routine use of accurate methods for calculating the structural, thermodynamic, vibrational and electronic properties of semiconductors and their heterostructures. This workshop ran for three days, with the objective of bringing together UK and international leading experts in the field of theory of group IV, III-V and II-VI semiconductors together with postdocs and students in the early stages of their careers. The first day focused on providing an introduction and overview of this vast field, aimed particularly at students at this influential point in their careers. We would like to thank all participants for their contribution to the conference programme and these proceedings. We would also like to acknowledge the financial support from the Institute of Physics (Computational Physics group and Semiconductor Physics group), the UK Car-Parrinello Consortium, Accelrys (distributors of Materials Studio) and Quantumwise (distributors of Atomistix). The Editors Acknowledgements Conference Organising Committee: Dr Matt Probert (University of York) and Dr Max Migliorato (University of Manchester) Programme Committee: Dr Marco Califano (University of Leeds), Dr Jacob Gavartin (Accelrys Ltd, Cambridge), Dr Stanko Tomic (STFC Daresbury Laboratory), Dr Gabi Slavcheva (Imperial College London) Proceedings edited and compiled by Dr

  9. An Accurate Solution to the Lotka-Volterra Equations by Modified Homotopy Perturbation Method

    NASA Astrophysics Data System (ADS)

    Chowdhury, M. S. H.; Rahman, M. M.

    In this paper, we suggest a method to solve the multispecies Lotka-Voltera equations. The suggested method, which we call modified homotopy perturbation method, can be considered as an extension of the homotopy perturbation method (HPM) which is very efficient in solving a varety of differential and algebraic equations. The HPM is modified in order to obtain the approximate solutions of Lotka-Voltera equation response in a sequence of time intervals. In particular, the example of two species is considered. The accuracy of this method is examined by comparison with the numerical solution of the Runge-Kutta-Verner method. The results prove that the modified HPM is a powerful tool for the solution of nonlinear equations.

  10. A New Cation-Exchange Method for Accurate Field Speciation of Hexavalent Chromium

    USGS Publications Warehouse

    Ball, James W.; McCleskey, R. Blaine

    2003-01-01

    A new cation-exchange method for field speciation of Cr(VI) has been developed to meet present stringent regulatory standards and to overcome the limitations of existing methods. The new method allows measurement of Cr(VI) concentrations as low as 0.05 micrograms per liter, storage of samples for at least several weeks prior to analysis, and use of readily available analytical instrumentation. The sensitivity, accuracy, and precision of the determination in waters over the pH range of 2 to 11 and Fe concentrations up to 1 milligram per liter are equal to or better than existing methods such as USEPA method 218.6. Time stability of preserved samples is a significant advantage over the 24-hour time constraint specified for USEPA method 218.6.

  11. Fast methods for computing scene raw signals in millimeter-wave sensor simulations

    NASA Astrophysics Data System (ADS)

    Olson, Richard F.; Reynolds, Terry M.; Satterfield, H. Dewayne

    2010-04-01

    Modern millimeter wave (mmW) radar sensor systems employ wideband transmit waveforms and efficient receiver signal processing methods for resolving accurate measurements of targets embedded in complex backgrounds. Fast Fourier Transform processing of pulse return signal samples is used to resolve range and Doppler locations, and amplitudes of scattered RF energy. Angle glint from RF scattering centers can be measured by performing monopulse arithmetic on signals resolved in both delta and sum antenna channels. Environment simulations for these sensors - including all-digital and hardware-in-the-loop (HWIL) scene generators - require fast, efficient methods for computing radar receiver input signals to support accurate simulations with acceptable execution time and computer cost. Although all-digital and HWIL simulations differ in their representations of the radar sensor (which is itself a simulation in the all-digital case), the signal computations for mmW scene modeling are closely related for both types. Engineers at the U.S. Army Aviation and Missile Research, Development and Engineering Center (AMRDEC) have developed various fast methods for computing mmW scene raw signals to support both HWIL scene projection and all-digital receiver model input signal synthesis. These methods range from high level methods of decomposing radar scenes for accurate application of spatially-dependent nonlinear scatterer phase history, to low-level methods of efficiently computing individual scatterer complex signals and single precision transcendental functions. The efficiencies of these computations are intimately tied to math and memory resources provided by computer architectures. The paper concludes with a summary of radar scene computing performance on available computer architectures, and an estimate of future growth potential for this computational performance.

  12. Accurate Learning with Few Atlases (ALFA): an algorithm for MRI neonatal brain extraction and comparison with 11 publicly available methods.

    PubMed

    Serag, Ahmed; Blesa, Manuel; Moore, Emma J; Pataky, Rozalia; Sparrow, Sarah A; Wilkinson, A G; Macnaught, Gillian; Semple, Scott I; Boardman, James P

    2016-01-01

    Accurate whole-brain segmentation, or brain extraction, of magnetic resonance imaging (MRI) is a critical first step in most neuroimage analysis pipelines. The majority of brain extraction algorithms have been developed and evaluated for adult data and their validity for neonatal brain extraction, which presents age-specific challenges for this task, has not been established. We developed a novel method for brain extraction of multi-modal neonatal brain MR images, named ALFA (Accurate Learning with Few Atlases). The method uses a new sparsity-based atlas selection strategy that requires a very limited number of atlases 'uniformly' distributed in the low-dimensional data space, combined with a machine learning based label fusion technique. The performance of the method for brain extraction from multi-modal data of 50 newborns is evaluated and compared with results obtained using eleven publicly available brain extraction methods. ALFA outperformed the eleven compared methods providing robust and accurate brain extraction results across different modalities. As ALFA can learn from partially labelled datasets, it can be used to segment large-scale datasets efficiently. ALFA could also be applied to other imaging modalities and other stages across the life course. PMID:27010238

  13. Accurate Learning with Few Atlases (ALFA): an algorithm for MRI neonatal brain extraction and comparison with 11 publicly available methods

    PubMed Central

    Serag, Ahmed; Blesa, Manuel; Moore, Emma J.; Pataky, Rozalia; Sparrow, Sarah A.; Wilkinson, A. G.; Macnaught, Gillian; Semple, Scott I.; Boardman, James P.

    2016-01-01

    Accurate whole-brain segmentation, or brain extraction, of magnetic resonance imaging (MRI) is a critical first step in most neuroimage analysis pipelines. The majority of brain extraction algorithms have been developed and evaluated for adult data and their validity for neonatal brain extraction, which presents age-specific challenges for this task, has not been established. We developed a novel method for brain extraction of multi-modal neonatal brain MR images, named ALFA (Accurate Learning with Few Atlases). The method uses a new sparsity-based atlas selection strategy that requires a very limited number of atlases ‘uniformly’ distributed in the low-dimensional data space, combined with a machine learning based label fusion technique. The performance of the method for brain extraction from multi-modal data of 50 newborns is evaluated and compared with results obtained using eleven publicly available brain extraction methods. ALFA outperformed the eleven compared methods providing robust and accurate brain extraction results across different modalities. As ALFA can learn from partially labelled datasets, it can be used to segment large-scale datasets efficiently. ALFA could also be applied to other imaging modalities and other stages across the life course. PMID:27010238

  14. Accurate Learning with Few Atlases (ALFA): an algorithm for MRI neonatal brain extraction and comparison with 11 publicly available methods

    NASA Astrophysics Data System (ADS)

    Serag, Ahmed; Blesa, Manuel; Moore, Emma J.; Pataky, Rozalia; Sparrow, Sarah A.; Wilkinson, A. G.; MacNaught, Gillian; Semple, Scott I.; Boardman, James P.

    2016-03-01

    Accurate whole-brain segmentation, or brain extraction, of magnetic resonance imaging (MRI) is a critical first step in most neuroimage analysis pipelines. The majority of brain extraction algorithms have been developed and evaluated for adult data and their validity for neonatal brain extraction, which presents age-specific challenges for this task, has not been established. We developed a novel method for brain extraction of multi-modal neonatal brain MR images, named ALFA (Accurate Learning with Few Atlases). The method uses a new sparsity-based atlas selection strategy that requires a very limited number of atlases ‘uniformly’ distributed in the low-dimensional data space, combined with a machine learning based label fusion technique. The performance of the method for brain extraction from multi-modal data of 50 newborns is evaluated and compared with results obtained using eleven publicly available brain extraction methods. ALFA outperformed the eleven compared methods providing robust and accurate brain extraction results across different modalities. As ALFA can learn from partially labelled datasets, it can be used to segment large-scale datasets efficiently. ALFA could also be applied to other imaging modalities and other stages across the life course.

  15. A method for accurate determination of terminal sequences of viral genomic RNA.

    PubMed

    Weng, Z; Xiong, Z

    1995-09-01

    A combination of ligation-anchored PCR and anchored cDNA cloning techniques were used to clone the termini of the saguaro cactus virus (SCV) RNA genome. The terminal sequences of the viral genome were subsequently determined from the clones. The 5' terminus was cloned by ligation-anchored PCR, whereas the 3' terminus was obtained by a technique we term anchored cDNA cloning. In anchored cDNA cloning, an anchor oligonucleotide was prepared by phosphorylation at the 5' end, followed by addition of a dideoxynucleotide at the 3' end to block the free hydroxyl group. The 5' end of the anchor was subsequently ligated to the 3' end of SCV RNA. The anchor-ligated, chimerical viral RNA was then reverse-transcribed into cDNA using a primer complementary to the anchor. The cDNA containing the complete 3'-terminal sequence was converted into ds-cDNA, cloned, and sequenced. Two restriction sites, one within the viral sequence and one within the primer sequence, were used to facilitate cloning. The combination of these techniques proved to be an easy and accurate way to determine the terminal sequences of SCV RNA genome and should be applicable to any other RNA molecules with unknown terminal sequences. PMID:9132274

  16. k-Space Image Correlation Spectroscopy: A Method for Accurate Transport Measurements Independent of Fluorophore Photophysics

    PubMed Central

    Kolin, David L.; Ronis, David; Wiseman, Paul W.

    2006-01-01

    We present the theory and application of reciprocal space image correlation spectroscopy (kICS). This technique measures the number density, diffusion coefficient, and velocity of fluorescently labeled macromolecules in a cell membrane imaged on a confocal, two-photon, or total internal reflection fluorescence microscope. In contrast to r-space correlation techniques, we show kICS can recover accurate dynamics even in the presence of complex fluorophore photobleaching and/or “blinking”. Furthermore, these quantities can be calculated without nonlinear curve fitting, or any knowledge of the beam radius of the exciting laser. The number densities calculated by kICS are less sensitive to spatial inhomogeneity of the fluorophore distribution than densities measured using image correlation spectroscopy. We use simulations as a proof-of-principle to show that number densities and transport coefficients can be extracted using this technique. We present calibration measurements with fluorescent microspheres imaged on a confocal microscope, which recover Stokes-Einstein diffusion coefficients, and flow velocities that agree with single particle tracking measurements. We also show the application of kICS to measurements of the transport dynamics of α5-integrin/enhanced green fluorescent protein constructs in a transfected CHO cell imaged on a total internal reflection fluorescence microscope using charge-coupled device area detection. PMID:16861272

  17. An improved method for accurate and rapid measurement of flight performance in Drosophila.

    PubMed

    Babcock, Daniel T; Ganetzky, Barry

    2014-01-01

    Drosophila has proven to be a useful model system for analysis of behavior, including flight. The initial flight tester involved dropping flies into an oil-coated graduated cylinder; landing height provided a measure of flight performance by assessing how far flies will fall before producing enough thrust to make contact with the wall of the cylinder. Here we describe an updated version of the flight tester with four major improvements. First, we added a "drop tube" to ensure that all flies enter the flight cylinder at a similar velocity between trials, eliminating variability between users. Second, we replaced the oil coating with removable plastic sheets coated in Tangle-Trap, an adhesive designed to capture live insects. Third, we use a longer cylinder to enable more accurate discrimination of flight ability. Fourth we use a digital camera and imaging software to automate the scoring of flight performance. These improvements allow for the rapid, quantitative assessment of flight behavior, useful for large datasets and large-scale genetic screens. PMID:24561810

  18. An accurate method for the determination of carboxyhemoglobin in postmortem blood using GC-TCD.

    PubMed

    Lewis, Russell J; Johnson, Robert D; Canfield, Dennis V

    2004-01-01

    During the investigation of aviation accidents, postmortem samples from accident victims are submitted to the FAA's Civil Aerospace Medical Institute for toxicological analysis. In order to determine if an accident victim was exposed to an in-flight/postcrash fire or faulty heating/exhaust system, the analysis of carbon monoxide (CO) is conducted. Although our laboratory predominantly uses a spectrophotometric method for the determination of carboxyhemoglobin (COHb), we consider it essential to confirm with a second technique based on a different analytical principle. Our laboratory encountered difficulties with many of our postmortem samples while employing a commonly used GC method. We believed these problems were due to elevated methemoglobin (MetHb) concentration in our specimens. MetHb does not bind CO; therefore, elevated MetHb levels will result in a loss of CO-binding capacity. Because most commonly employed GC methods determine %COHb from a ratio of unsaturated blood to CO-saturated blood, a loss of CO-binding capacity will result in an erroneously high %COHb value. Our laboratory has developed a new GC method for the determination of %COHb that incorporates sodium dithionite, which will reduce any MetHb present to Hb. Using blood controls ranging from 1% to 67% COHb, we found no statistically significant differences between %COHb results from our new GC method and our spectrophotometric method. To validate the new GC method, postmortem samples were analyzed with our existing spectrophotometric method, a GC method commonly used without reducing agent, and our new GC method with the addition of sodium dithionite. As expected, we saw errors up to and exceeding 50% when comparing the unreduced GC results with our spectrophotometric method. With our new GC procedure, the error was virtually eliminated. PMID:14987426

  19. Archimedes Revisited: A Faster, Better, Cheaper Method of Accurately Measuring the Volume of Small Objects

    ERIC Educational Resources Information Center

    Hughes, Stephen W.

    2005-01-01

    A little-known method of measuring the volume of small objects based on Archimedes' principle is described, which involves suspending an object in a water-filled container placed on electronic scales. The suspension technique is a variation on the hydrostatic weighing technique used for measuring volume. The suspension method was compared with two…

  20. New methods determine pour point more accurately than ASTM D-97

    SciTech Connect

    Khan, H.U.; Dilawar, S.V.K.; Nautiyal, S.P.; Srivastava, S.P. )

    1993-11-01

    A new, alternative method determines petroleum fluid pour points with [+-] 1 C. precision and better accuracy than the standard ASTM D-97 procedure. The new method measures the pour point of transparent fluids by determining wax appearance temperature (WAT). Also, pour points of waxy crude oils can be determined by measuring a flow characteristic called restart pressure.

  1. A second-order accurate kinetic-theory-based method for inviscid compressible flows

    NASA Technical Reports Server (NTRS)

    Deshpande, Suresh M.

    1986-01-01

    An upwind method for the numerical solution of the Euler equations is presented. This method, called the kinetic numerical method (KNM), is based on the fact that the Euler equations are moments of the Boltzmann equation of the kinetic theory of gases when the distribution function is Maxwellian. The KNM consists of two phases, the convection phase and the collision phase. The method is unconditionally stable and explicit. It is highly vectorizable and can be easily made total variation diminishing for the distribution function by a suitable choice of the interpolation strategy. The method is applied to a one-dimensional shock-propagation problem and to a two-dimensional shock-reflection problem.

  2. A simple, efficient, and high-order accurate curved sliding-mesh interface approach to spectral difference method on coupled rotating and stationary domains

    NASA Astrophysics Data System (ADS)

    Zhang, Bin; Liang, Chunlei

    2015-08-01

    This paper presents a simple, efficient, and high-order accurate sliding-mesh interface approach to the spectral difference (SD) method. We demonstrate the approach by solving the two-dimensional compressible Navier-Stokes equations on quadrilateral grids. This approach is an extension of the straight mortar method originally designed for stationary domains [7,8]. Our sliding method creates curved dynamic mortars on sliding-mesh interfaces to couple rotating and stationary domains. On the nonconforming sliding-mesh interfaces, the related variables are first projected from cell faces to mortars to compute common fluxes, and then the common fluxes are projected back from the mortars to the cell faces to ensure conservation. To verify the spatial order of accuracy of the sliding-mesh spectral difference (SSD) method, both inviscid and viscous flow cases are tested. It is shown that the SSD method preserves the high-order accuracy of the SD method. Meanwhile, the SSD method is found to be very efficient in terms of computational cost. This novel sliding-mesh interface method is very suitable for parallel processing with domain decomposition. It can be applied to a wide range of problems, such as the hydrodynamics of marine propellers, the aerodynamics of rotorcraft, wind turbines, and oscillating wing power generators, etc.

  3. Computational Evaluation of the Traceback Method

    ERIC Educational Resources Information Center

    Kol, Sheli; Nir, Bracha; Wintner, Shuly

    2014-01-01

    Several models of language acquisition have emerged in recent years that rely on computational algorithms for simulation and evaluation. Computational models are formal and precise, and can thus provide mathematically well-motivated insights into the process of language acquisition. Such models are amenable to robust computational evaluation,…

  4. A binary image reconstruction technique for accurate determination of the shape and location of metal objects in x-ray computed tomography.

    PubMed

    Wang, Jing; Xing, Lei

    2010-01-01

    The presence of metals in patients causes streaking artifacts in X-ray CT and has been recognized as a problem that limits various applications of CT imaging. Accurate localization of metals in CT images is a critical step for metal artifacts reduction in CT imaging and many practical applications of CT images. The purpose of this work is to develop a method of auto-determination of the shape and location of metallic object(s) in the image space. The proposed method is based on the fact that when a metal object is present in a patient, a CT image can be divided into two prominent components: high density metal and low density normal tissues. This prior knowledge is incorporated into an objective function as the regularization term whose role is to encourage the solution to take a form of two intensity levels. A computer simulation study and four experimental studies are performed to evaluate the proposed approach. Both simulation and experimental studies show that the presented algorithm works well even in the presence of complicated shaped metal objects. For a hexagonally shaped metal embedded in a water phantom, for example, it is found that the accuracy of metal reconstruction is within sub-millimeter.

  5. Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals

    NASA Astrophysics Data System (ADS)

    Teng, H.; Fujiwara, T.; Hoshi, T.; Sogabe, T.; Zhang, S.-L.; Yamamoto, S.

    2011-04-01

    The need for large-scale electronic structure calculations arises recently in the field of material physics, and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the generalized shifted conjugate orthogonal conjugate gradient method, the generalized Lanczos method, and the generalized Arnoldi method. They are the solver methods of large simultaneous linear equations of the one-electron Schrödinger equation and map the whole Hilbert space to a small subspace called the Krylov subspace. These methods are applied to systems of fcc Au with the NRL tight-binding Hamiltonian [F. Kirchhoff , Phys. Rev. BJCOMEL1098-012110.1103/PhysRevB.63.195101 63, 195101 (2001)]. We compare results by these methods and the exact calculation and show them to be equally accurate. The system size dependence of the CPU time is also discussed. The generalized Lanczos method and the generalized Arnoldi method are the most suitable for the large-scale molecular dynamics simulations from the viewpoint of CPU time and memory size.

  6. Accurate simulation of MPPT methods performance when applied to commercial photovoltaic panels.

    PubMed

    Cubas, Javier; Pindado, Santiago; Sanz-Andrés, Ángel

    2015-01-01

    A new, simple, and quick-calculation methodology to obtain a solar panel model, based on the manufacturers' datasheet, to perform MPPT simulations, is described. The method takes into account variations on the ambient conditions (sun irradiation and solar cells temperature) and allows fast MPPT methods comparison or their performance prediction when applied to a particular solar panel. The feasibility of the described methodology is checked with four different MPPT methods applied to a commercial solar panel, within a day, and under realistic ambient conditions.

  7. A flux monitoring method for easy and accurate flow rate measurement in pressure-driven flows.

    PubMed

    Siria, Alessandro; Biance, Anne-Laure; Ybert, Christophe; Bocquet, Lydéric

    2012-03-01

    We propose a low-cost and versatile method to measure flow rate in microfluidic channels under pressure-driven flows, thereby providing a simple characterization of the hydrodynamic permeability of the system. The technique is inspired by the current monitoring method usually employed to characterize electro-osmotic flows, and makes use of the measurement of the time-dependent electric resistance inside the channel associated with a moving salt front. We have successfully tested the method in a micrometer-size channel, as well as in a complex microfluidic channel with a varying cross-section, demonstrating its ability in detecting internal shape variations.

  8. Accurate simulation of MPPT methods performance when applied to commercial photovoltaic panels.

    PubMed

    Cubas, Javier; Pindado, Santiago; Sanz-Andrés, Ángel

    2015-01-01

    A new, simple, and quick-calculation methodology to obtain a solar panel model, based on the manufacturers' datasheet, to perform MPPT simulations, is described. The method takes into account variations on the ambient conditions (sun irradiation and solar cells temperature) and allows fast MPPT methods comparison or their performance prediction when applied to a particular solar panel. The feasibility of the described methodology is checked with four different MPPT methods applied to a commercial solar panel, within a day, and under realistic ambient conditions. PMID:25874262

  9. Accurate Simulation of MPPT Methods Performance When Applied to Commercial Photovoltaic Panels

    PubMed Central

    2015-01-01

    A new, simple, and quick-calculation methodology to obtain a solar panel model, based on the manufacturers' datasheet, to perform MPPT simulations, is described. The method takes into account variations on the ambient conditions (sun irradiation and solar cells temperature) and allows fast MPPT methods comparison or their performance prediction when applied to a particular solar panel. The feasibility of the described methodology is checked with four different MPPT methods applied to a commercial solar panel, within a day, and under realistic ambient conditions. PMID:25874262

  10. Is photometry an accurate and reliable method to assess boar semen concentration?

    PubMed

    Camus, A; Camugli, S; Lévêque, C; Schmitt, E; Staub, C

    2011-02-01

    Sperm concentration assessment is a key point to insure appropriate sperm number per dose in species subjected to artificial insemination (AI). The aim of the present study was to evaluate the accuracy and reliability of two commercially available photometers, AccuCell™ and AccuRead™ pre-calibrated for boar semen in comparison to UltiMate™ boar version 12.3D, NucleoCounter SP100 and Thoma hemacytometer. For each type of instrument, concentration was measured on 34 boar semen samples in quadruplicate and agreement between measurements and instruments were evaluated. Accuracy for both photometers was illustrated by mean of percentage differences to the general mean. It was -0.6% and 0.5% for Accucell™ and Accuread™ respectively, no significant differences were found between instrument and mean of measurement among all equipment. Repeatability for both photometers was 1.8% and 3.2% for AccuCell™ and AccuRead™ respectively. Low differences were observed between instruments (confidence interval 3%) except when hemacytometer was used as a reference. Even though hemacytometer is considered worldwide as the gold standard, it is the more variable instrument (confidence interval 7.1%). The conclusion is that routine photometry measures of raw semen concentration are reliable, accurate and precise using AccuRead™ or AccuCell™. There are multiple steps in semen processing that can induce sperm loss and therefore increase differences between theoretical and real sperm numbers in doses. Potential biases that depend on the workflow but not on the initial photometric measure of semen concentration are discussed.

  11. Methods for applying accurate digital PCR analysis on low copy DNA samples.

    PubMed

    Whale, Alexandra S; Cowen, Simon; Foy, Carole A; Huggett, Jim F

    2013-01-01

    Digital PCR (dPCR) is a highly accurate molecular approach, capable of precise measurements, offering a number of unique opportunities. However, in its current format dPCR can be limited by the amount of sample that can be analysed and consequently additional considerations such as performing multiplex reactions or pre-amplification can be considered. This study investigated the impact of duplexing and pre-amplification on dPCR analysis by using three different assays targeting a model template (a portion of the Arabidopsis thaliana alcohol dehydrogenase gene). We also investigated the impact of different template types (linearised plasmid clone and more complex genomic DNA) on measurement precision using dPCR. We were able to demonstrate that duplex dPCR can provide a more precise measurement than uniplex dPCR, while applying pre-amplification or varying template type can significantly decrease the precision of dPCR. Furthermore, we also demonstrate that the pre-amplification step can introduce measurement bias that is not consistent between experiments for a sample or assay and so could not be compensated for during the analysis of this data set. We also describe a model for estimating the prevalence of molecular dropout and identify this as a source of dPCR imprecision. Our data have demonstrated that the precision afforded by dPCR at low sample concentration can exceed that of the same template post pre-amplification thereby negating the need for this additional step. Our findings also highlight the technical differences between different templates types containing the same sequence that must be considered if plasmid DNA is to be used to assess or control for more complex templates like genomic DNA.

  12. Improved light microscopy counting method for accurately counting Plasmodium parasitemia and reticulocytemia.

    PubMed

    Lim, Caeul; Pereira, Ligia; Shardul, Pritish; Mascarenhas, Anjali; Maki, Jennifer; Rixon, Jordan; Shaw-Saliba, Kathryn; White, John; Silveira, Maria; Gomes, Edwin; Chery, Laura; Rathod, Pradipsinh K; Duraisingh, Manoj T

    2016-08-01

    Even with the advances in molecular or automated methods for detection of red blood cells of interest (such as reticulocytes or parasitized cells), light microscopy continues to be the gold standard especially in laboratories with limited resources. The conventional method for determination of parasitemia and reticulocytemia uses a Miller reticle, a grid with squares of different sizes. However, this method is prone to errors if not used correctly and counts become inaccurate and highly time-consuming at low frequencies of target cells. In this report, we outline the correct guidelines to follow when using a reticle for counting, and present a new counting protocol that is a modified version of the conventional method for increased accuracy in the counting of low parasitemias and reticulocytemias. Am. J. Hematol. 91:852-855, 2016. © 2016 Wiley Periodicals, Inc. PMID:27074559

  13. MODERN REGRESSION METHODS THAT CAN SUBSTANTIALLY INCREASE POWER AND PROVIDE A MORE ACCURATE UNDERSTANDING OF ASSOCIATIONS.

    PubMed

    Wilcox, Rand R; Keselman, H J

    2012-05-01

    During the last half century hundreds of papers published in statistical journals have documented general conditions where reliance on least squares regression and Pearson's correlation can result in missing even strong associations between variables. Moreover, highly misleading conclusions can be made, even when the sample size is large. There are, in fact, several fundamental concerns related to non-normality, outliers, heteroscedasticity, and curvature that can result in missing a strong association. Simultaneously, a vast array of new methods have been derived for effectively dealing with these concerns. The paper (1) reviews why least squares regression and classic inferential methods can fail, (2) provides an overview of the many modern strategies for dealing with known problems, including some recent advances, and (3) illustrates that modern robust methods can make a practical difference in our understanding of data. Included are some general recommendations regarding how modern methods might be used.

  14. Three-Signal Method for Accurate Measurements of Depolarization Ratio with Lidar

    NASA Technical Reports Server (NTRS)

    Reichardt, Jens; Baumgart, Rudolf; McGee, Thomsa J.

    2003-01-01

    A method is presented that permits the determination of atmospheric depolarization-ratio profiles from three elastic-backscatter lidar signals with different sensitivity to the state of polarization of the backscattered light. The three-signal method is insensitive to experimental errors and does not require calibration of the measurement, which could cause large systematic uncertainties of the results, as is the case in the lidar technique conventionally used for the observation of depolarization ratios.

  15. a High-Accurate and Efficient Obrechkoff Five-Step Method for Undamped Duffing's Equation

    NASA Astrophysics Data System (ADS)

    Zhao, Deyin; Wang, Zhongcheng; Dai, Yongming; Wang, Yuan

    In this paper, we present a five-step Obrechkoff method to improve the previous two-step one for a second-order initial-value problem with the oscillatory solution. We use a special structure to construct the iterative formula, in which the higher-even-order derivatives are placed at central four nodes, and show there existence of periodic solutions in it with a remarkably wide interval of periodicity, H02 ˜ 16.28. By using a proper first-order derivative (FOD) formula to make this five-step method to have two advantages (a) a very high accuracy since the local truncation error (LTE) of both the main structure and the FOD formula are the same as O (h14); (b) a high efficiency because it avoids solving a polynomial equation with degree-nine by Picard iterative. By applying the new method to the well-known problem, the nonlinear Duffing's equation without damping, we can show that our numerical solution is four to five orders higher than the one by the previous Obrechkoff two-step method and it takes only 25% of CPU time required by the previous method to fulfil the same task. By using the new method, a better "exact" solution is found by fitting, whose error tolerance is below 5×10-15, than the one widely used in the lectures, whose error tolerance is below 10-11.

  16. A Computationally Efficient Meshless Local Petrov-Galerkin Method for Axisymmetric Problems

    NASA Technical Reports Server (NTRS)

    Raju, I. S.; Chen, T.

    2003-01-01

    The Meshless Local Petrov-Galerkin (MLPG) method is one of the recently developed element-free methods. The method is convenient and can produce accurate results with continuous secondary variables, but is more computationally expensive than the finite element method. To overcome this disadvantage, a simple Heaviside test function is chosen. The computational effort is significantly reduced by eliminating the domain integral for the axisymmetric potential problems and by simplifying the domain integral for the axisymmetric elasticity problems. The method is evaluated through several patch tests for axisymmetric problems and example problems for which the exact solutions are available. The present method yielded very accurate solutions. The sensitivity of several parameters of the method is also studied.

  17. Coronary Computed Tomographic Angiography Does Not Accurately Predict the Need of Coronary Revascularization in Patients with Stable Angina

    PubMed Central

    Hong, Sung-Jin; Her, Ae-Young; Suh, Yongsung; Won, Hoyoun; Cho, Deok-Kyu; Cho, Yun-Hyeong; Yoon, Young-Won; Lee, Kyounghoon; Kang, Woong Chol; Kim, Yong Hoon; Kim, Sang-Wook; Shin, Dong-Ho; Kim, Jung-Sun; Kim, Byeong-Keuk; Ko, Young-Guk; Choi, Byoung-Wook; Choi, Donghoon; Jang, Yangsoo

    2016-01-01

    Purpose To evaluate the ability of coronary computed tomographic angiography (CCTA) to predict the need of coronary revascularization in symptomatic patients with stable angina who were referred to a cardiac catheterization laboratory for coronary revascularization. Materials and Methods Pre-angiography CCTA findings were analyzed in 1846 consecutive symptomatic patients with stable angina, who were referred to a cardiac catheterization laboratory at six hospitals and were potential candidates for coronary revascularization between July 2011 and December 2013. The number of patients requiring revascularization was determined based on the severity of coronary stenosis as assessed by CCTA. This was compared to the actual number of revascularization procedures performed in the cardiac catheterization laboratory. Results Based on CCTA findings, coronary revascularization was indicated in 877 (48%) and not indicated in 969 (52%) patients. Of the 877 patients indicated for revascularization by CCTA, only 600 (68%) underwent the procedure, whereas 285 (29%) of the 969 patients not indicated for revascularization, as assessed by CCTA, underwent the procedure. When the coronary arteries were divided into 15 segments using the American Heart Association coronary tree model, the sensitivity, specificity, positive predictive value, and negative predictive value of CCTA for therapeutic decision making on a per-segment analysis were 42%, 96%, 40%, and 96%, respectively. Conclusion CCTA-based assessment of coronary stenosis severity does not sufficiently differentiate between coronary segments requiring revascularization versus those not requiring revascularization. Conventional coronary angiography should be considered to determine the need of revascularization in symptomatic patients with stable angina. PMID:27401637

  18. Computational Methods for RNA Structure Validation and Improvement.

    PubMed

    Jain, Swati; Richardson, David C; Richardson, Jane S

    2015-01-01

    With increasing recognition of the roles RNA molecules and RNA/protein complexes play in an unexpected variety of biological processes, understanding of RNA structure-function relationships is of high current importance. To make clean biological interpretations from three-dimensional structures, it is imperative to have high-quality, accurate RNA crystal structures available, and the community has thoroughly embraced that goal. However, due to the many degrees of freedom inherent in RNA structure (especially for the backbone), it is a significant challenge to succeed in building accurate experimental models for RNA structures. This chapter describes the tools and techniques our research group and our collaborators have developed over the years to help RNA structural biologists both evaluate and achieve better accuracy. Expert analysis of large, high-resolution, quality-conscious RNA datasets provides the fundamental information that enables automated methods for robust and efficient error diagnosis in validating RNA structures at all resolutions. The even more crucial goal of correcting the diagnosed outliers has steadily developed toward highly effective, computationally based techniques. Automation enables solving complex issues in large RNA structures, but cannot circumvent the need for thoughtful examination of local details, and so we also provide some guidance for interpreting and acting on the results of current structure validation for RNA. PMID:26068742

  19. Solid rocket booster internal flow analysis by highly accurate adaptive computational methods

    NASA Technical Reports Server (NTRS)

    Huang, C. Y.; Tworzydlo, W.; Oden, J. T.; Bass, J. M.; Cullen, C.; Vadaketh, S.

    1991-01-01

    The primary objective of this project was to develop an adaptive finite element flow solver for simulating internal flows in the solid rocket booster. Described here is a unique flow simulator code for analyzing highly complex flow phenomena in the solid rocket booster. New methodologies and features incorporated into this analysis tool are described.

  20. Accurate low-cost methods for performance evaluation of cache memory systems

    NASA Technical Reports Server (NTRS)

    Laha, Subhasis; Patel, Janak H.; Iyer, Ravishankar K.

    1988-01-01

    Methods of simulation based on statistical techniques are proposed to decrease the need for large trace measurements and for predicting true program behavior. Sampling techniques are applied while the address trace is collected from a workload. This drastically reduces the space and time needed to collect the trace. Simulation techniques are developed to use the sampled data not only to predict the mean miss rate of the cache, but also to provide an empirical estimate of its actual distribution. Finally, a concept of primed cache is introduced to simulate large caches by the sampling-based method.

  1. Interpolation method for accurate affinity ranking of arrayed ligand-analyte interactions.

    PubMed

    Schasfoort, Richard B M; Andree, Kiki C; van der Velde, Niels; van der Kooi, Alex; Stojanović, Ivan; Terstappen, Leon W M M

    2016-05-01

    The values of the affinity constants (kd, ka, and KD) that are determined by label-free interaction analysis methods are affected by the ligand density. This article outlines a surface plasmon resonance (SPR) imaging method that yields high-throughput globally fitted affinity ranking values using a 96-plex array. A kinetic titration experiment without a regeneration step has been applied for various coupled antibodies binding to a single antigen. Globally fitted rate (kd and ka) and dissociation equilibrium (KD) constants for various ligand densities and analyte concentrations are exponentially interpolated to the KD at Rmax = 100 RU response level (KD(R100)).

  2. An improved method for accurate prediction of mass flows through combustor liner holes

    SciTech Connect

    Adkins, R.C.; Gueroui, D.

    1986-01-01

    The objective of this paper is to present a simple approach to the solution of flow through combustor liner holes which can be used by practicing combustor engineers as well as providing the specialist modeler with a convenient boundary condition. For modeling, suppose that all relevant details of the incoming jets can be readily predicted, then the computational boundary can be limited to the inner wall of the liner and to the jets themselves. The scope of this paper is limited to the derivation of a simple analysis, the development of a reliable test technique, and to the correlation of data for plane holes having a diameter which is large when compared to the liner wall thickness. The effect of internal liner flow on the performance of the holes is neglected; this is considered to be justifiable because the analysis terminates at a short distance downstream of the hole and the significantly lower velocities inside the combustor have had little opportunity to have taken any effect. It is intended to extend the procedure to more complex hole forms and flow configurations in later papers.

  3. Efficient and physically accurate modeling and simulation of anisoplanatic imaging through the atmosphere: a space-variant volumetric image blur method

    NASA Astrophysics Data System (ADS)

    Reinhardt, Colin N.; Ritcey, James A.

    2015-09-01

    We present a novel method for efficient and physically-accurate modeling & simulation of anisoplanatic imaging through the atmosphere; in particular we present a new space-variant volumetric image blur algorithm. The method is based on the use of physical atmospheric meteorology models, such as vertical turbulence profiles and aerosol/molecular profiles which can be in general fully spatially-varying in 3 dimensions and also evolving in time. The space-variant modeling method relies on the metadata provided by 3D computer graphics modeling and rendering systems to decompose the image into a set of slices which can be treated in an independent but physically consistent manner to achieve simulated image blur effects which are more accurate and realistic than the homogeneous and stationary blurring methods which are commonly used today. We also present a simple illustrative example of the application of our algorithm, and show its results and performance are in agreement with the expected relative trends and behavior of the prescribed turbulence profile physical model used to define the initial spatially-varying environmental scenario conditions. We present the details of an efficient Fourier-transform-domain formulation of the SV volumetric blur algorithm and detailed algorithm pseudocode description of the method implementation and clarification of some nonobvious technical details.

  4. Which Method Is Most Precise; Which Is Most Accurate? An Undergraduate Experiment

    ERIC Educational Resources Information Center

    Jordan, A. D.

    2007-01-01

    A simple experiment, the determination of the density of a liquid by several methods, is presented. Since the concept of density is a familiar one, the experiment is suitable for the introductory laboratory period of a first- or second-year course in physical or analytical chemistry. The main objective of the experiment is to familiarize students…

  5. Highly Accurate Beam Torsion Solutions Using the p-Version Finite Element Method

    NASA Technical Reports Server (NTRS)

    Smith, James P.

    1996-01-01

    A new treatment of the classical beam torsion boundary value problem is applied. Using the p-version finite element method with shape functions based on Legendre polynomials, torsion solutions for generic cross-sections comprised of isotropic materials are developed. Element shape functions for quadrilateral and triangular elements are discussed, and numerical examples are provided.

  6. A Robust Method of Vehicle Stability Accurate Measurement Using GPS and INS

    NASA Astrophysics Data System (ADS)

    Miao, Zhibin; Zhang, Hongtian; Zhang, Jinzhu

    2015-12-01

    With the development of the vehicle industry, controlling stability has become more and more important. Techniques of evaluating vehicle stability are in high demand. Integration of Global Positioning System (GPS) and Inertial Navigation System (INS) is a very practical method to get high-precision measurement data. Usually, the Kalman filter is used to fuse the data from GPS and INS. In this paper, a robust method is used to measure vehicle sideslip angle and yaw rate, which are two important parameters for vehicle stability. First, a four-wheel vehicle dynamic model is introduced, based on sideslip angle and yaw rate. Second, a double level Kalman filter is established to fuse the data from Global Positioning System and Inertial Navigation System. Then, this method is simulated on a sample vehicle, using Carsim software to test the sideslip angle and yaw rate. Finally, a real experiment is made to verify the advantage of this approach. The experimental results showed the merits of this method of measurement and estimation, and the approach can meet the design requirements of the vehicle stability controller.

  7. Collision-induced fragmentation accurate mass spectrometric analysis methods to rapidly characterize phytochemicals in plant extracts

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The rapid advances in analytical chromatography equipment have made the reliable and reproducible measurement of a wide range of plant chemical components possible. Full chemical characterization of a given plant material is possible with the new mass spectrometers currently available. New methods a...

  8. A second-order accurate immersed boundary-lattice Boltzmann method for particle-laden flows

    NASA Astrophysics Data System (ADS)

    Zhou, Qiang; Fan, Liang-Shih

    2014-07-01

    A new immersed boundary-lattice Boltzmann method (IB-LBM) is presented for fully resolved simulations of incompressible viscous flows laden with rigid particles. The immersed boundary method (IBM) recently developed by Breugem (2012) [19] is adopted in the present method, development including the retraction technique, the multi-direct forcing method and the direct account of the inertia of the fluid contained within the particles. The present IB-LBM is, however, formulated with further improvement with the implementation of the high-order Runge-Kutta schemes in the coupled fluid-particle interaction. The major challenge to implement high-order Runge-Kutta schemes in the LBM is that the flow information such as density and velocity cannot be directly obtained at a fractional time step from the LBM since the LBM only provides the flow information at an integer time step. This challenge can be, however, overcome as given in the present IB-LBM by extrapolating the flow field around particles from the known flow field at the previous integer time step. The newly calculated fluid-particle interactions from the previous fractional time steps of the current integer time step are also accounted for in the extrapolation. The IB-LBM with high-order Runge-Kutta schemes developed in this study is validated by several benchmark applications. It is demonstrated, for the first time, that the IB-LBM has the capacity to resolve the translational and rotational motion of particles with the second-order accuracy. The optimal retraction distances for spheres and tubes that help the method achieve the second-order accuracy are found to be around 0.30 and -0.47 times of the lattice spacing, respectively. Simulations of the Stokes flow through a simple cubic lattice of rotational spheres indicate that the lift force produced by the Magnus effect can be very significant in view of the magnitude of the drag force when the practical rotating speed of the spheres is encountered. This finding

  9. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods.

    PubMed

    Kapil, V; VandeVondele, J; Ceriotti, M

    2016-02-01

    The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modeling the quantum nature of the nuclei, the cost is still prohibitive when combined with advanced electronic structure methods. Here we present how multiple time step integrators can be combined with ring-polymer contraction techniques (effectively, multiple time stepping in imaginary time) to reduce virtually to zero the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory. This is demonstrated for a combination of MP2 and semi-local DFT applied to the Zundel cation. The approach can be seamlessly combined with other methods to reduce the computational cost of path integral calculations, such as high-order factorizations of the Boltzmann operator or generalized Langevin equation thermostats.

  10. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

    NASA Astrophysics Data System (ADS)

    Kapil, V.; VandeVondele, J.; Ceriotti, M.

    2016-02-01

    The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modeling the quantum nature of the nuclei, the cost is still prohibitive when combined with advanced electronic structure methods. Here we present how multiple time step integrators can be combined with ring-polymer contraction techniques (effectively, multiple time stepping in imaginary time) to reduce virtually to zero the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory. This is demonstrated for a combination of MP2 and semi-local DFT applied to the Zundel cation. The approach can be seamlessly combined with other methods to reduce the computational cost of path integral calculations, such as high-order factorizations of the Boltzmann operator or generalized Langevin equation thermostats.

  11. A FIB-nanotomography method for accurate 3D reconstruction of open nanoporous structures.

    PubMed

    Mangipudi, K R; Radisch, V; Holzer, L; Volkert, C A

    2016-04-01

    We present an automated focused ion beam nanotomography method for nanoporous microstructures with open porosity, and apply it to reconstruct nanoporous gold (np-Au) structures with ligament sizes on the order of a few tens of nanometers. This method uses serial sectioning of a well-defined wedge-shaped geometry to determine the thickness of individual slices from the changes in the sample width in successive cross-sectional images. The pore space of a selected region of the np-Au is infiltrated with ion-beam-deposited Pt composite before serial sectioning. The cross-sectional images are binarized and stacked according to the individual slice thicknesses, and then processed using standard reconstruction methods. For the image conditions and sample geometry used here, we are able to determine the thickness of individual slices with an accuracy much smaller than a pixel. The accuracy of the new method based on actual slice thickness is assessed by comparing it with (i) a reconstruction using the same cross-sectional images but assuming a constant slice thickness, and (ii) a reconstruction using traditional FIB-tomography method employing constant slice thickness. The morphology and topology of the structures are characterized using ligament and pore size distributions, interface shape distribution functions, interface normal distributions, and genus. The results suggest that the morphology and topology of the final reconstructions are significantly influenced when a constant slice thickness is assumed. The study reveals grain-to-grain variations in the morphology and topology of np-Au. PMID:26906523

  12. An accurate and efficient acoustic eigensolver based on a fast multipole BEM and a contour integral method

    NASA Astrophysics Data System (ADS)

    Zheng, Chang-Jun; Gao, Hai-Feng; Du, Lei; Chen, Hai-Bo; Zhang, Chuanzeng

    2016-01-01

    An accurate numerical solver is developed in this paper for eigenproblems governed by the Helmholtz equation and formulated through the boundary element method. A contour integral method is used to convert the nonlinear eigenproblem into an ordinary eigenproblem, so that eigenvalues can be extracted accurately by solving a set of standard boundary element systems of equations. In order to accelerate the solution procedure, the parameters affecting the accuracy and efficiency of the method are studied and two contour paths are compared. Moreover, a wideband fast multipole method is implemented with a block IDR (s) solver to reduce the overall solution cost of the boundary element systems of equations with multiple right-hand sides. The Burton-Miller formulation is employed to identify the fictitious eigenfrequencies of the interior acoustic problems with multiply connected domains. The actual effect of the Burton-Miller formulation on tackling the fictitious eigenfrequency problem is investigated and the optimal choice of the coupling parameter as α = i / k is confirmed through exterior sphere examples. Furthermore, the numerical eigenvalues obtained by the developed method are compared with the results obtained by the finite element method to show the accuracy and efficiency of the developed method.

  13. Continuum heterogeneous biofilm model--a simple and accurate method for effectiveness factor determination.

    PubMed

    Gonzo, Elio Emilio; Wuertz, Stefan; Rajal, Veronica B

    2012-07-01

    We present a novel analytical approach to describe biofilm processes considering continuum variation of both biofilm density and substrate effective diffusivity. A simple perturbation and matching technique was used to quantify biofilm activity using the steady-state diffusion-reaction equation with continuum variable substrate effective diffusivity and biofilm density, along the coordinate normal to the biofilm surface. The procedure allows prediction of an effectiveness factor, η, defined as the ratio between the observed rate of substrate utilization (reaction rate with diffusion resistance) and the rate of substrate utilization without diffusion limitation. Main assumptions are that (i) the biofilm is a continuum, (ii) substrate is transferred by diffusion only and is consumed only by microorganisms at a rate according to Monod kinetics, (iii) biofilm density and substrate effective diffusivity change in the x direction, (iv) the substrate concentration above the biofilm surface is known, and (v) the substratum is impermeable. With this approach one can evaluate, in a fast and efficient way, the effect of different parameters that characterize a heterogeneous biofilm and the kinetics of the rate of substrate consumption on the behavior of the biological system. Based on a comparison of η profiles the activity of a homogeneous biofilm could be as much as 47.8% higher than that of a heterogeneous biofilm, under the given conditions. A comparison of η values estimated for first order kinetics and η values obtained by numerical techniques showed a maximum deviation of 1.75% in a narrow range of modified Thiele modulus values. When external mass transfer resistance, is also considered, a global effectiveness factor, η(0) , can be calculated. The main advantage of the approach lies in the analytical expression for the calculation of the intrinsic effectiveness factor η and its implementation in a computer program. For the test cases studied convergence was

  14. Continuum heterogeneous biofilm model--a simple and accurate method for effectiveness factor determination.

    PubMed

    Gonzo, Elio Emilio; Wuertz, Stefan; Rajal, Veronica B

    2012-07-01

    We present a novel analytical approach to describe biofilm processes considering continuum variation of both biofilm density and substrate effective diffusivity. A simple perturbation and matching technique was used to quantify biofilm activity using the steady-state diffusion-reaction equation with continuum variable substrate effective diffusivity and biofilm density, along the coordinate normal to the biofilm surface. The procedure allows prediction of an effectiveness factor, η, defined as the ratio between the observed rate of substrate utilization (reaction rate with diffusion resistance) and the rate of substrate utilization without diffusion limitation. Main assumptions are that (i) the biofilm is a continuum, (ii) substrate is transferred by diffusion only and is consumed only by microorganisms at a rate according to Monod kinetics, (iii) biofilm density and substrate effective diffusivity change in the x direction, (iv) the substrate concentration above the biofilm surface is known, and (v) the substratum is impermeable. With this approach one can evaluate, in a fast and efficient way, the effect of different parameters that characterize a heterogeneous biofilm and the kinetics of the rate of substrate consumption on the behavior of the biological system. Based on a comparison of η profiles the activity of a homogeneous biofilm could be as much as 47.8% higher than that of a heterogeneous biofilm, under the given conditions. A comparison of η values estimated for first order kinetics and η values obtained by numerical techniques showed a maximum deviation of 1.75% in a narrow range of modified Thiele modulus values. When external mass transfer resistance, is also considered, a global effectiveness factor, η(0) , can be calculated. The main advantage of the approach lies in the analytical expression for the calculation of the intrinsic effectiveness factor η and its implementation in a computer program. For the test cases studied convergence was

  15. A second-order accurate immersed boundary-lattice Boltzmann method for particle-laden flows

    SciTech Connect

    Zhou, Qiang; Fan, Liang-Shih

    2014-07-01

    A new immersed boundary-lattice Boltzmann method (IB-LBM) is presented for fully resolved simulations of incompressible viscous flows laden with rigid particles. The immersed boundary method (IBM) recently developed by Breugem (2012) [19] is adopted in the present method, development including the retraction technique, the multi-direct forcing method and the direct account of the inertia of the fluid contained within the particles. The present IB-LBM is, however, formulated with further improvement with the implementation of the high-order Runge–Kutta schemes in the coupled fluid–particle interaction. The major challenge to implement high-order Runge–Kutta schemes in the LBM is that the flow information such as density and velocity cannot be directly obtained at a fractional time step from the LBM since the LBM only provides the flow information at an integer time step. This challenge can be, however, overcome as given in the present IB-LBM by extrapolating the flow field around particles from the known flow field at the previous integer time step. The newly calculated fluid–particle interactions from the previous fractional time steps of the current integer time step are also accounted for in the extrapolation. The IB-LBM with high-order Runge–Kutta schemes developed in this study is validated by several benchmark applications. It is demonstrated, for the first time, that the IB-LBM has the capacity to resolve the translational and rotational motion of particles with the second-order accuracy. The optimal retraction distances for spheres and tubes that help the method achieve the second-order accuracy are found to be around 0.30 and −0.47 times of the lattice spacing, respectively. Simulations of the Stokes flow through a simple cubic lattice of rotational spheres indicate that the lift force produced by the Magnus effect can be very significant in view of the magnitude of the drag force when the practical rotating speed of the spheres is encountered

  16. A rapid and accurate method for calculation of stratospheric photolysis rates with molecular scattering

    NASA Technical Reports Server (NTRS)

    Boughner, Robert E.

    1986-01-01

    A method for calculating the photodissociation rates needed for photochemical modeling of the stratosphere, which includes the effects of molecular scattering, is described. The procedure is based on Sokolov's method of averaging functional correction. The radiation model and approximations used to calculate the radiation field are examined. The approximated diffuse fields and photolysis rates are compared with exact data. It is observed that the approximate solutions differ from the exact result by 10 percent or less at altitudes above 15 km; the photolysis rates differ from the exact rates by less than 5 percent for altitudes above 10 km and all zenith angles, and by less than 1 percent for altitudes above 15 km.

  17. Finite element method for accurate 3D simulation of plasmonic waveguides

    NASA Astrophysics Data System (ADS)

    Burger, Sven; Zschiedrich, Lin; Pomplun, Jan; Schmidt, Frank

    2010-02-01

    Optical properties of hybrid plasmonic waveguides and of low-Q cavities, formed by waveguides of finite length are investigated numerically. These structures are of interest as building-blocks of plasmon lasers. We use a time-harmonic finite-element package including a propagation-mode solver, a resonance-mode solver and a scattering solver for studying various properties of the system. Numerical convergence of all used methods is demonstrated.

  18. High Resolution Melting Analysis: A Rapid and Accurate Method to Detect CALR Mutations

    PubMed Central

    Moreno, Melania; Torres, Laura; Santana-Lopez, Gonzalo; Rodriguez-Medina, Carlos; Perera, María; Bellosillo, Beatriz; de la Iglesia, Silvia; Molero, Teresa; Gomez-Casares, Maria Teresa

    2014-01-01

    Background The recent discovery of CALR mutations in essential thrombocythemia (ET) and primary myelofibrosis (PMF) patients without JAK2/MPL mutations has emerged as a relevant finding for the molecular diagnosis of these myeloproliferative neoplasms (MPN). We tested the feasibility of high-resolution melting (HRM) as a screening method for rapid detection of CALR mutations. Methods CALR was studied in wild-type JAK2/MPL patients including 34 ET, 21 persistent thrombocytosis suggestive of MPN and 98 suspected secondary thrombocytosis. CALR mutation analysis was performed through HRM and Sanger sequencing. We compared clinical features of CALR-mutated versus 45 JAK2/MPL-mutated subjects in ET. Results Nineteen samples showed distinct HRM patterns from wild-type. Of them, 18 were mutations and one a polymorphism as confirmed by direct sequencing. CALR mutations were present in 44% of ET (15/34), 14% of persistent thrombocytosis suggestive of MPN (3/21) and none of the secondary thrombocytosis (0/98). Of the 18 mutants, 9 were 52 bp deletions, 8 were 5 bp insertions and other was a complex mutation with insertion/deletion. No mutations were found after sequencing analysis of 45 samples displaying wild-type HRM curves. HRM technique was reproducible, no false positive or negative were detected and the limit of detection was of 3%. Conclusions This study establishes a sensitive, reliable and rapid HRM method to screen for the presence of CALR mutations. PMID:25068507

  19. EEMD based pitch evaluation method for accurate grating measurement by AFM

    NASA Astrophysics Data System (ADS)

    Li, Changsheng; Yang, Shuming; Wang, Chenying; Jiang, Zhuangde

    2016-09-01

    The pitch measurement and AFM calibration precision are significantly influenced by the grating pitch evaluation method. This paper presents the ensemble empirical mode decomposition (EEMD) based pitch evaluation method to relieve the accuracy deterioration caused by high and low frequency components of scanning profile during pitch evaluation. The simulation analysis shows that the application of EEMD can improve the pitch accuracy of the FFT-FT algorithm. The pitch error is small when the iteration number of the FFT-FT algorithms was 8. The AFM measurement of the 500 nm-pitch one-dimensional grating shows that the EEMD based pitch evaluation method could improve the pitch precision, especially the grating line position precision, and greatly expand the applicability of the gravity center algorithm when particles and impression marks were distributed on the sample surface. The measurement indicates that the nonlinearity was stable, and the nonlinearity of x axis and forward scanning was much smaller than their counterpart. Finally, a detailed pitch measurement uncertainty evaluation model suitable for commercial AFMs was demonstrated and a pitch uncertainty in the sub-nanometer range was achieved. The pitch uncertainty was reduced about 10% by EEMD.

  20. Methods for Improving the User-Computer Interface. Technical Report.

    ERIC Educational Resources Information Center

    McCann, Patrick H.

    This summary of methods for improving the user-computer interface is based on a review of the pertinent literature. Requirements of the personal computer user are identified and contrasted with computer designer perspectives towards the user. The user's psychological needs are described, so that the design of the user-computer interface may be…

  1. Accurate predictions of C-SO2R bond dissociation enthalpies using density functional theory methods.

    PubMed

    Yu, Hai-Zhu; Fu, Fang; Zhang, Liang; Fu, Yao; Dang, Zhi-Min; Shi, Jing

    2014-10-14

    The dissociation of the C-SO2R bond is frequently involved in organic and bio-organic reactions, and the C-SO2R bond dissociation enthalpies (BDEs) are potentially important for understanding the related mechanisms. The primary goal of the present study is to provide a reliable calculation method to predict the different C-SO2R bond dissociation enthalpies (BDEs). Comparing the accuracies of 13 different density functional theory (DFT) methods (such as B3LYP, TPSS, and M05 etc.), and different basis sets (such as 6-31G(d) and 6-311++G(2df,2p)), we found that M06-2X/6-31G(d) gives the best performance in reproducing the various C-S BDEs (and especially the C-SO2R BDEs). As an example for understanding the mechanisms with the aid of C-SO2R BDEs, some primary mechanistic studies were carried out on the chemoselective coupling (in the presence of a Cu-catalyst) or desulfinative coupling reactions (in the presence of a Pd-catalyst) between sulfinic acid salts and boryl/sulfinic acid salts.

  2. An Accurate Calibration Method Based on Velocity in a Rotational Inertial Navigation System.

    PubMed

    Zhang, Qian; Wang, Lei; Liu, Zengjun; Feng, Peide

    2015-01-01

    Rotation modulation is an effective method to enhance the accuracy of an inertial navigation system (INS) by modulating the gyroscope drifts and accelerometer bias errors into periodically varying components. The typical RINS drives the inertial measurement unit (IMU) rotation along the vertical axis and the horizontal sensors' errors are modulated, however, the azimuth angle error is closely related to vertical gyro drift, and the vertical gyro drift also should be modulated effectively. In this paper, a new rotation strategy in a dual-axis rotational INS (RINS) is proposed and the drifts of three gyros could be modulated, respectively. Experimental results from a real dual-axis RINS demonstrate that the maximum azimuth angle error is decreased from 0.04° to less than 0.01° during 1 h. Most importantly, the changing of rotation strategy leads to some additional errors in the velocity which is unacceptable in a high-precision INS. Then the paper studies the basic reason underlying horizontal velocity errors in detail and a relevant new calibration method is designed. Experimental results show that after calibration and compensation, the fluctuation and stages in the velocity curve disappear and velocity precision is improved. PMID:26225983

  3. An Accurate Calibration Method Based on Velocity in a Rotational Inertial Navigation System

    PubMed Central

    Zhang, Qian; Wang, Lei; Liu, Zengjun; Feng, Peide

    2015-01-01

    Rotation modulation is an effective method to enhance the accuracy of an inertial navigation system (INS) by modulating the gyroscope drifts and accelerometer bias errors into periodically varying components. The typical RINS drives the inertial measurement unit (IMU) rotation along the vertical axis and the horizontal sensors’ errors are modulated, however, the azimuth angle error is closely related to vertical gyro drift, and the vertical gyro drift also should be modulated effectively. In this paper, a new rotation strategy in a dual-axis rotational INS (RINS) is proposed and the drifts of three gyros could be modulated, respectively. Experimental results from a real dual-axis RINS demonstrate that the maximum azimuth angle error is decreased from 0.04° to less than 0.01° during 1 h. Most importantly, the changing of rotation strategy leads to some additional errors in the velocity which is unacceptable in a high-precision INS. Then the paper studies the basic reason underlying horizontal velocity errors in detail and a relevant new calibration method is designed. Experimental results show that after calibration and compensation, the fluctuation and stages in the velocity curve disappear and velocity precision is improved. PMID:26225983

  4. Novel computational methods to design protein-protein interactions

    NASA Astrophysics Data System (ADS)

    Zhou, Alice Qinhua; O'Hern, Corey; Regan, Lynne

    2014-03-01

    Despite the abundance of structural data, we still cannot accurately predict the structural and energetic changes resulting from mutations at protein interfaces. The inadequacy of current computational approaches to the analysis and design of protein-protein interactions has hampered the development of novel therapeutic and diagnostic agents. In this work, we apply a simple physical model that includes only a minimal set of geometrical constraints, excluded volume, and attractive van der Waals interactions to 1) rank the binding affinity of mutants of tetratricopeptide repeat proteins with their cognate peptides, 2) rank the energetics of binding of small designed proteins to the hydrophobic stem region of the influenza hemagglutinin protein, and 3) predict the stability of T4 lysozyme and staphylococcal nuclease mutants. This work will not only lead to a fundamental understanding of protein-protein interactions, but also to the development of efficient computational methods to rationally design protein interfaces with tunable specificity and affinity, and numerous applications in biomedicine. NSF DMR-1006537, PHY-1019147, Raymond and Beverly Sackler Institute for Biological, Physical and Engineering Sciences, and Howard Hughes Medical Institute.

  5. An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints.

    PubMed

    Wang, Shiyao; Deng, Zhidong; Yin, Gang

    2016-02-24

    A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS-inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car.

  6. An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints

    PubMed Central

    Wang, Shiyao; Deng, Zhidong; Yin, Gang

    2016-01-01

    A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS–inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car. PMID:26927108

  7. An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints.

    PubMed

    Wang, Shiyao; Deng, Zhidong; Yin, Gang

    2016-01-01

    A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS-inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car. PMID:26927108

  8. Accurate determination of the nuclear quadrupole moment of xenon from the molecular method

    NASA Astrophysics Data System (ADS)

    Canella, Guilherme A.; Santiago, Régis T.; Haiduke, Roberto L. A.

    2016-09-01

    This study provides a new determination of the nuclear electric quadrupole moment (NQM) for 131Xe, which is achieved by the molecular method. Dirac-Coulomb Coupled Cluster calculations with a Gaunt correction (DC+G-CC) of electric field gradients (EFGs) and experimental nuclear quadrupole coupling constants of six molecular systems (XeH+, XeCuF, XeCuCl, XeAgF, XeAgCl and XeAuF) were considered. The best NQM obtained by our DC+G-CCSD-T EFGs was -114.6(1.1) mbarn, which is recommended as the new reference value for this nuclide given the high level electron structure calculations done here.

  9. A method to measure the density of seawater accurately to the level of 10-6

    NASA Astrophysics Data System (ADS)

    Schmidt, Hannes; Wolf, Henning; Hassel, Egon

    2016-04-01

    A substitution method to measure seawater density relative to pure water density using vibrating tube densimeters was realized and validated. Standard uncertainties of 1 g m-3 at atmospheric pressure, 10 g m-3 up to 10 MPa, and 20 g m-3 to 65 MPa in the temperature range of 5 °C to 35 °C and for salt contents up to 35 g kg-1 were achieved. The realization was validated by comparison measurements with a hydrostatic weighing apparatus for atmospheric pressure. For high pressures, literature values of seawater compressibility were compared with substitution measurements of the realized apparatus.

  10. An accurate heart beat detection method in the EKG recorded in fMRI system.

    PubMed

    Oh, Sung Suk; Chung, Jun-Young; Yoon, Hyo Woon; Park, HyunWook

    2007-01-01

    The simultaneous recording of functional magnetic resonance imaging (fMRI) and electroencephalogram (EEG) provides an efficient signal for the high spatiotemporal brain mapping because each modality provides complementary information. The peak detection in the EEG signal measured in the MR scanner is necessary for removal of the ballistocardiac artifact. Especially, it would be affected by the quality of the EKG signal and the variation of the heart beat rate. Therefore, we propose the peak detection method using a K-teager energy operator (K-TEO) as well as further refinement processes in order to detect precise peaks. We applied this technique to the analysis of simulation waves with random noise and abrupt heat beat changes.

  11. An Inexpensive, Stable, and Accurate Relative Humidity Measurement Method for Challenging Environments

    PubMed Central

    Zhang, Wei; Ma, Hong; Yang, Simon X.

    2016-01-01

    In this research, an improved psychrometer is developed to solve practical issues arising in the relative humidity measurement of challenging drying environments for meat manufacturing in agricultural and agri-food industries. The design in this research focused on the structure of the improved psychrometer, signal conversion, and calculation methods. The experimental results showed the effect of varying psychrometer structure on relative humidity measurement accuracy. An industrial application to dry-cured meat products demonstrated the effective performance of the improved psychrometer being used as a relative humidity measurement sensor in meat-drying rooms. In a drying environment for meat manufacturing, the achieved measurement accuracy for relative humidity using the improved psychrometer was ±0.6%. The system test results showed that the improved psychrometer can provide reliable and long-term stable relative humidity measurements with high accuracy in the drying system of meat products. PMID:26999161

  12. Voronoi-cell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids

    SciTech Connect

    Son, Sang-Kil

    2011-03-01

    We introduce a new numerical grid-based method on unstructured grids in the three-dimensional real-space to investigate the electronic structure of polyatomic molecules. The Voronoi-cell finite difference (VFD) method realizes a discrete Laplacian operator based on Voronoi cells and their natural neighbors, featuring high adaptivity and simplicity. To resolve multicenter Coulomb singularity in all-electron calculations of polyatomic molecules, this method utilizes highly adaptive molecular grids which consist of spherical atomic grids. It provides accurate and efficient solutions for the Schroedinger equation and the Poisson equation with the all-electron Coulomb potentials regardless of the coordinate system and the molecular symmetry. For numerical examples, we assess accuracy of the VFD method for electronic structures of one-electron polyatomic systems, and apply the method to the density-functional theory for many-electron polyatomic molecules.

  13. An accurate Rb density measurement method for a plasma wakefield accelerator experiment using a novel Rb reservoir

    NASA Astrophysics Data System (ADS)

    Öz, E.; Batsch, F.; Muggli, P.

    2016-09-01

    A method to accurately measure the density of Rb vapor is described. We plan on using this method for the Advanced Wakefield (AWAKE) (Assmann et al., 2014 [1]) project at CERN , which will be the world's first proton driven plasma wakefield experiment. The method is similar to the hook (Marlow, 1967 [2]) method and has been described in great detail in the work by Hill et al. (1986) [3]. In this method a cosine fit is applied to the interferogram to obtain a relative accuracy on the order of 1% for the vapor density-length product. A single-mode, fiber-based, Mach-Zenhder interferometer will be built and used near the ends of the 10 meter-long AWAKE plasma source to be able to make accurate relative density measurement between these two locations. This can then be used to infer the vapor density gradient along the AWAKE plasma source and also change it to the value desired for the plasma wakefield experiment. Here we describe the plan in detail and show preliminary results obtained using a prototype 8 cm long novel Rb vapor cell.

  14. Radiation Transport Computation in Stochastic Media: Method and Application

    NASA Astrophysics Data System (ADS)

    Liang, Chao

    Stochastic media, characterized by the stochastic distribution of inclusions in a background medium, are typical radiation transport media encountered in natural or engineering systems. In the community of radiation transport computation, there is always a demand of accurate and efficient methods that can account for the nature of the stochastic distribution. In this dissertation, we focus on methodology development for the radiation transport computation that is applied to neutronic analyses of nuclear reactor designs characterized by the stochastic distribution of particle fuel. Reactor concepts with the employment of a fuel design consisting of a random heterogeneous mixture of fissile material and non-fissile moderator are constantly proposed. Key physical quantities such as core criticality and power distribution, reactivity control design parameters, depletion and fuel burn-up need to be carefully evaluated. In order to meet these practical requirements, we first need to develop accurate and fast computational methods that can effectively account for the stochastic nature of double heterogeneity configuration. A Monte Carlo based method called Chord Length Sampling (CLS) method is considered to be a promising method for analyzing those TRISO-type fueled reactors. Although the CLS method has been proposed for more than two decades and much research has been conducted to enhance its applicability, further efforts are still needed to address some key research gaps that exist for the CLS method. (1) There is a general lack of thorough investigation of the factors that give rise to the inaccuracy of the CLS method found by many researchers. The accuracy of the CLS method depends on the optical and geometric properties of the system. In some specific scenarios, considerable inaccuracies have been reported. However, no research has been providing a clear interpretation of the reasons responsible for the inaccuracy in the reported scenarios. Furthermore, no any

  15. A simple accurate method to predict time of ponding under variable intensity rainfall

    NASA Astrophysics Data System (ADS)

    Assouline, S.; Selker, J. S.; Parlange, J.-Y.

    2007-03-01

    The prediction of the time to ponding following commencement of rainfall is fundamental to hydrologic prediction of flood, erosion, and infiltration. Most of the studies to date have focused on prediction of ponding resulting from simple rainfall patterns. This approach was suitable to rainfall reported as average values over intervals of up to a day but does not take advantage of knowledge of the complex patterns of actual rainfall now commonly recorded electronically. A straightforward approach to include the instantaneous rainfall record in the prediction of ponding time and excess rainfall using only the infiltration capacity curve is presented. This method is tested against a numerical solution of the Richards equation on the basis of an actual rainfall record. The predicted time to ponding showed mean error ≤7% for a broad range of soils, with and without surface sealing. In contrast, the standard predictions had average errors of 87%, and worst-case errors exceeding a factor of 10. In addition to errors intrinsic in the modeling framework itself, errors that arise from averaging actual rainfall records over reporting intervals were evaluated. Averaging actual rainfall records observed in Israel over periods of as little as 5 min significantly reduced predicted runoff (75% for the sealed sandy loam and 46% for the silty clay loam), while hourly averaging gave complete lack of prediction of ponding in some of the cases.

  16. An efficient method for accurate segmentation of LV in contrast-enhanced cardiac MR images

    NASA Astrophysics Data System (ADS)

    Suryanarayana K., Venkata; Mitra, Abhishek; Srikrishnan, V.; Jo, Hyun Hee; Bidesi, Anup

    2016-03-01

    Segmentation of left ventricle (LV) in contrast-enhanced cardiac MR images is a challenging task because of high variability in the image intensity. This is due to a) wash-in and wash-out of the contrast agent over time and b) poor contrast around the epicardium (outer wall) region. Current approaches for segmentation of the endocardium (inner wall) usually involve application of a threshold within the region of interest, followed by refinement techniques like active contours. A limitation of this method is under-segmentation of the inner wall because of gradual loss of contrast at the wall boundary. On the other hand, the challenge in outer wall segmentation is the lack of reliable boundaries because of poor contrast. There are four main contributions in this paper to address the aforementioned issues. First, a seed image is selected using variance based approach on 4D time-frame images over which initial endocardium and epicardium is segmented. Secondly, we propose a patch based feature which overcomes the problem of gradual contrast loss for LV endocardium segmentation. Third, we propose a novel Iterative-Edge-Refinement (IER) technique for epicardium segmentation. Fourth, we propose a greedy search algorithm for propagating the initial contour segmented on seed-image across other time frame images. We have experimented our technique on five contrast-enhanced cardiac MR Datasets (4D) having a total of 1097 images. The segmentation results for all 1097 images have been visually inspected by a clinical expert and have shown good accuracy.

  17. A Novel method of ensuring safe and accurate dilatation during percutaneous nephrolithotomy

    PubMed Central

    Javali, Tarun; Pathade, Amey; Nagaraj, H. K.

    2015-01-01

    ABSTRACT Objective: To report our technique that helps locate the guidewire into the ureter enabling safe dilatation during PCNL. Materials and Methods: Cases in which the guidewire failed to pass into the ureter following successful puncture of the desired calyx were subjected to this technique. A second guidewire was passed through the outer sheath of a 9 Fr. metallic dilator cannula, passed over the first guidewire. The cannula and outer sheath were removed, followed by percutaneous passage of a 6/7.5 Fr ureteroscope between the two guidewires, monitoring its progress through both the endoscopic and fluoroscopic monitors. Once the stone was visualized in the calyx a guidewire was passed through the working channel and maneuvered past the stone into the pelvis and ureter under direct endoscopic vision. This was followed by routine tract dilatation. Results: This technique was employed in 85 out of 675 cases of PCNL carried out at our institute between Jan 2010 to June 2014. The mean time required for our technique, calculated from the point of introduction of the ureteroscope untill the successful passage of the guidewire down into the ureter was 95 seconds. There were no intraoperative or postoperative complications as a result of this technique. Guidewire could be successfully passed into the ureter in 82 out of 85 cases. Conclusions: Use of the ureteroscope introduced percutaneously through the puncture site in PCNL, is a safe and effective technique that helps in maneuvering the guidewire down into the ureter, which subsequently enables safe dilatation. PMID:26689529

  18. Bacterial Cytological Profiling (BCP) as a Rapid and Accurate Antimicrobial Susceptibility Testing Method for Staphylococcus aureus.

    PubMed

    Quach, D T; Sakoulas, G; Nizet, V; Pogliano, J; Pogliano, K

    2016-02-01

    Successful treatment of bacterial infections requires the timely administration of appropriate antimicrobial therapy. The failure to initiate the correct therapy in a timely fashion results in poor clinical outcomes, longer hospital stays, and higher medical costs. Current approaches to antibiotic susceptibility testing of cultured pathogens have key limitations ranging from long run times to dependence on prior knowledge of genetic mechanisms of resistance. We have developed a rapid antimicrobial susceptibility assay for Staphylococcus aureus based on bacterial cytological profiling (BCP), which uses quantitative fluorescence microscopy to measure antibiotic induced changes in cellular architecture. BCP discriminated between methicillin-susceptible (MSSA) and -resistant (MRSA) clinical isolates of S. aureus (n = 71) within 1-2 h with 100% accuracy. Similarly, BCP correctly distinguished daptomycin susceptible (DS) from daptomycin non-susceptible (DNS) S. aureus strains (n = 20) within 30 min. Among MRSA isolates, BCP further identified two classes of strains that differ in their susceptibility to specific combinations of beta-lactam antibiotics. BCP provides a rapid and flexible alternative to gene-based susceptibility testing methods for S. aureus, and should be readily adaptable to different antibiotics and bacterial species as new mechanisms of resistance or multidrug-resistant pathogens evolve and appear in mainstream clinical practice. PMID:26981574

  19. A Cost-Benefit and Accurate Method for Assessing Microalbuminuria: Single versus Frequent Urine Analysis

    PubMed Central

    Hemmati, Roholla; Gharipour, Mojgan; Khosravi, Alireza; Jozan, Mahnaz

    2013-01-01

    Background. The purpose of this study was to answer the question whether a single testing for microalbuminuria results in a reliable conclusion leading costs saving. Methods. This current cross-sectional study included a total of 126 consecutive persons. Microalbuminuria was assessed by collection of two fasting random urine specimens on arrival to the clinic as well as one week later in the morning. Results. In overall, 17 out of 126 participants suffered from microalbuminuria that, among them, 12 subjects were also diagnosed as microalbuminuria once assessing this factor with a sensitivity of 70.6%, a specificity of 100%, a PPV of 100%, a NPV of 95.6%, and an accuracy of 96.0%. The measured sensitivity, specificity, PVV, NPV, and accuracy in hypertensive patients were 73.3%, 100%, 100%, 94.8%, and 95.5%, respectively. Also, these rates in nonhypertensive groups were 50.0%, 100%, 100%, 97.3%, and 97.4%, respectively. According to the ROC curve analysis, a single measurement of UACR had a high value for discriminating defected from normal renal function state (c = 0.989). Urinary albumin concentration in a single measurement had also high discriminative value for diagnosis of damaged kidney (c = 0.995). Conclusion. The single testing of both UACR and urine albumin level rather frequent testing leads to high diagnostic sensitivity, specificity, and accuracy as well as high predictive values in total population and also in hypertensive subgroups. PMID:24455207

  20. Bacterial Cytological Profiling (BCP) as a Rapid and Accurate Antimicrobial Susceptibility Testing Method for Staphylococcus aureus

    PubMed Central

    Quach, D.T.; Sakoulas, G.; Nizet, V.; Pogliano, J.; Pogliano, K.

    2016-01-01

    Successful treatment of bacterial infections requires the timely administration of appropriate antimicrobial therapy. The failure to initiate the correct therapy in a timely fashion results in poor clinical outcomes, longer hospital stays, and higher medical costs. Current approaches to antibiotic susceptibility testing of cultured pathogens have key limitations ranging from long run times to dependence on prior knowledge of genetic mechanisms of resistance. We have developed a rapid antimicrobial susceptibility assay for Staphylococcus aureus based on bacterial cytological profiling (BCP), which uses quantitative fluorescence microscopy to measure antibiotic induced changes in cellular architecture. BCP discriminated between methicillin-susceptible (MSSA) and -resistant (MRSA) clinical isolates of S. aureus (n = 71) within 1–2 h with 100% accuracy. Similarly, BCP correctly distinguished daptomycin susceptible (DS) from daptomycin non-susceptible (DNS) S. aureus strains (n = 20) within 30 min. Among MRSA isolates, BCP further identified two classes of strains that differ in their susceptibility to specific combinations of beta-lactam antibiotics. BCP provides a rapid and flexible alternative to gene-based susceptibility testing methods for S. aureus, and should be readily adaptable to different antibiotics and bacterial species as new mechanisms of resistance or multidrug-resistant pathogens evolve and appear in mainstream clinical practice. PMID:26981574

  1. Method for accurately positioning a device at a desired area of interest

    DOEpatents

    Jones, Gary D.; Houston, Jack E.; Gillen, Kenneth T.

    2000-01-01

    A method for positioning a first device utilizing a surface having a viewing translation stage, the surface being movable between a first position where the viewing stage is in operational alignment with a first device and a second position where the viewing stage is in operational alignment with a second device. The movable surface is placed in the first position and an image is produced with the first device of an identifiable characteristic of a calibration object on the viewing stage. The moveable surface is then placed in the second position and only the second device is moved until an image of the identifiable characteristic in the second device matches the image from the first device. The calibration object is then replaced on the stage of the surface with a test object, and the viewing translation stage is adjusted until the second device images the area of interest. The surface is then moved to the first position where the test object is scanned with the first device to image the area of interest. An alternative embodiment where the devices move is also disclosed.

  2. Prostate cancer nodal oligometastasis accurately assessed using prostate-specific membrane antigen positron emission tomography-computed tomography and confirmed histologically following robotic-assisted lymph node dissection

    PubMed Central

    O’Kane, Dermot B.; Lawrentschuk, Nathan; Bolton, Damien M.

    2016-01-01

    We herein present a case of a 76-year-old gentleman, where prostate-specific membrane antigen positron emission tomography-computed tomography (PSMA PET-CT) was used to accurately detect prostate cancer (PCa), pelvic lymph node (LN) metastasis in the setting of biochemical recurrence following definitive treatment for PCa. The positive PSMA PET-CT result was confirmed with histological examination of the involved pelvic LNs following pelvic LN dissection. PMID:27141207

  3. Effectiveness of Teaching Methods: Computer Literacy of End-Users.

    ERIC Educational Resources Information Center

    Gattiker, Urs E.; And Others

    Computer literacy has been identified as one of the most important factors for the effective use of computer-based technology in the workplace. Managers need to know the most efficient methods available to teach computer skills to their employees in a short time. Such methods need to be suitable for all employees, whether academically gifted or…

  4. Computational methods in sequence and structure prediction

    NASA Astrophysics Data System (ADS)

    Lang, Caiyi

    This dissertation is organized into two parts. In the first part, we will discuss three computational methods for cis-regulatory element recognition in three different gene regulatory networks as the following: (a) Using a comprehensive "Phylogenetic Footprinting Comparison" method, we will investigate the promoter sequence structures of three enzymes (PAL, CHS and DFR) that catalyze sequential steps in the pathway from phenylalanine to anthocyanins in plants. Our result shows there exists a putative cis-regulatory element "AC(C/G)TAC(C)" in the upstream of these enzyme genes. We propose this cis-regulatory element to be responsible for the genetic regulation of these three enzymes and this element, might also be the binding site for MYB class transcription factor PAP1. (b) We will investigate the role of the Arabidopsis gene glutamate receptor 1.1 (AtGLR1.1) in C and N metabolism by utilizing the microarray data we obtained from AtGLR1.1 deficient lines (antiAtGLR1.1). We focus our investigation on the putatively co-regulated transcript profile of 876 genes we have collected in antiAtGLR1.1 lines. By (a) scanning the occurrence of several groups of known abscisic acid (ABA) related cisregulatory elements in the upstream regions of 876 Arabidopsis genes; and (b) exhaustive scanning of all possible 6-10 bps motif occurrence in the upstream regions of the same set of genes, we are able to make a quantative estimation on the enrichment level of each of the cis-regulatory element candidates. We finally conclude that one specific cis-regulatory element group, called "ABRE" elements, are statistically highly enriched within the 876-gene group as compared to their occurrence within the genome. (c) We will introduce a new general purpose algorithm, called "fuzzy REDUCE1", which we have developed recently for automated cis-regulatory element identification. In the second part, we will discuss our newly devised protein design framework. With this framework we have developed

  5. Accurate pKa calculation of the conjugate acids of alkanolamines, alkaloids and nucleotide bases by quantum chemical methods.

    PubMed

    Gangarapu, Satesh; Marcelis, Antonius T M; Zuilhof, Han

    2013-04-01

    The pKa of the conjugate acids of alkanolamines, neurotransmitters, alkaloid drugs and nucleotide bases are calculated with density functional methods (B3LYP, M08-HX and M11-L) and ab initio methods (SCS-MP2, G3). Implicit solvent effects are included with a conductor-like polarizable continuum model (CPCM) and universal solvation models (SMD, SM8). G3, SCS-MP2 and M11-L methods coupled with SMD and SM8 solvation models perform well for alkanolamines with mean unsigned errors below 0.20 pKa units, in all cases. Extending this method to the pKa calculation of 35 nitrogen-containing compounds spanning 12 pKa units showed an excellent correlation between experimental and computational pKa values of these 35 amines with the computationally low-cost SM8/M11-L density functional approach.

  6. New computational methods in tsunami science.

    PubMed

    Behrens, J; Dias, F

    2015-10-28

    Tsunamis are rare events with severe consequences. This generates a high demand on accurate simulation results for planning and risk assessment purposes because of the low availability of actual data from historic events. On the other hand, validation of simulation tools becomes very difficult with such a low amount of real-world data. Tsunami phenomena involve a large span of spatial and temporal scales-from ocean basin scales of [Formula: see text] to local coastal wave interactions of [Formula: see text] or even [Formula: see text], or from resonating wave phenomena with durations of [Formula: see text] to rupture with time periods of [Formula: see text]. The scale gap of five orders of magnitude in each dimension makes accurate modelling very demanding, with a number of approaches being taken to work around the impossibility of direct numerical simulations. Along with the mentioned multi-scale characteristic, the tsunami wave has a multitude of different phases, corresponding to different wave regimes and associated equation sets. While in the deep ocean, wave propagation can be approximated relatively accurately by linear shallow-water theory, the transition to a bore or solitary wave train in shelf areas and then into a breaking wave in coastal regions demands appropriate mathematical and numerical treatments. The short duration and unpredictability of tsunami events pose another challenging requirement to tsunami simulation approaches. An accurate forecast is sought within seconds with very limited data available. Thus, efficiency in numerical solution processes and at the same time the consideration of uncertainty play a big role in tsunami modelling applied for forecasting purposes.

  7. New computational methods in tsunami science.

    PubMed

    Behrens, J; Dias, F

    2015-10-28

    Tsunamis are rare events with severe consequences. This generates a high demand on accurate simulation results for planning and risk assessment purposes because of the low availability of actual data from historic events. On the other hand, validation of simulation tools becomes very difficult with such a low amount of real-world data. Tsunami phenomena involve a large span of spatial and temporal scales-from ocean basin scales of [Formula: see text] to local coastal wave interactions of [Formula: see text] or even [Formula: see text], or from resonating wave phenomena with durations of [Formula: see text] to rupture with time periods of [Formula: see text]. The scale gap of five orders of magnitude in each dimension makes accurate modelling very demanding, with a number of approaches being taken to work around the impossibility of direct numerical simulations. Along with the mentioned multi-scale characteristic, the tsunami wave has a multitude of different phases, corresponding to different wave regimes and associated equation sets. While in the deep ocean, wave propagation can be approximated relatively accurately by linear shallow-water theory, the transition to a bore or solitary wave train in shelf areas and then into a breaking wave in coastal regions demands appropriate mathematical and numerical treatments. The short duration and unpredictability of tsunami events pose another challenging requirement to tsunami simulation approaches. An accurate forecast is sought within seconds with very limited data available. Thus, efficiency in numerical solution processes and at the same time the consideration of uncertainty play a big role in tsunami modelling applied for forecasting purposes. PMID:26392612

  8. Petermann I and II spot size: Accurate semi analytical description involving Nelder-Mead method of nonlinear unconstrained optimization and three parameter fundamental modal field

    NASA Astrophysics Data System (ADS)

    Roy Choudhury, Raja; Roy Choudhury, Arundhati; Kanti Ghose, Mrinal

    2013-01-01

    A semi-analytical model with three optimizing parameters and a novel non-Gaussian function as the fundamental modal field solution has been proposed to arrive at an accurate solution to predict various propagation parameters of graded-index fibers with less computational burden than numerical methods. In our semi analytical formulation the optimization of core parameter U which is usually uncertain, noisy or even discontinuous, is being calculated by Nelder-Mead method of nonlinear unconstrained minimizations as it is an efficient and compact direct search method and does not need any derivative information. Three optimizing parameters are included in the formulation of fundamental modal field of an optical fiber to make it more flexible and accurate than other available approximations. Employing variational technique, Petermann I and II spot sizes have been evaluated for triangular and trapezoidal-index fibers with the proposed fundamental modal field. It has been demonstrated that, the results of the proposed solution identically match with the numerical results over a wide range of normalized frequencies. This approximation can also be used in the study of doped and nonlinear fiber amplifier.

  9. Programs for Use in Teaching Research Methods for Small Computers

    ERIC Educational Resources Information Center

    Halley, Fred S.

    1975-01-01

    Description of Sociology Library (SOLIB), presented as a package of computer programs designed for smaller computers used in research methods courses and by students performing independent research. (Author/ND)

  10. NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules.

    PubMed

    Corzo, H H; Galano, Annia; Dolgounitcheva, O; Zakrzewski, V G; Ortiz, J V

    2015-08-20

    Two accurate and computationally efficient electron-propagator (EP) methods for calculating the valence, vertical ionization energies (VIEs) of closed-shell molecules have been identified through comparisons with related approximations. VIEs of a representative set of closed-shell molecules were calculated with EP methods using 10 basis sets. The most easily executed method, the diagonal, second-order (D2) EP approximation, produces results that steadily rise as basis sets are improved toward values based on extrapolated coupled-cluster singles and doubles plus perturbative triples calculations, but its mean errors remain unacceptably large. The outer valence Green function, partial third-order and renormalized partial third-order methods (P3+), which employ the diagonal self-energy approximation, produce markedly better results but have a greater tendency to overestimate VIEs with larger basis sets. The best combination of accuracy and efficiency with a diagonal self-energy matrix is the P3+ approximation, which exhibits the best trends with respect to basis-set saturation. Several renormalized methods with more flexible nondiagonal self-energies also have been examined: the two-particle, one-hole Tamm-Dancoff approximation (2ph-TDA), the third-order algebraic diagrammatic construction or ADC(3), the renormalized third-order (3+) method, and the nondiagonal second-order renormalized (NR2) approximation. Like D2, 2ph-TDA produces steady improvements with basis set augmentation, but its average errors are too large. Errors obtained with 3+ and ADC(3) are smaller on average than those of 2ph-TDA. These methods also have a greater tendency to overestimate VIEs with larger basis sets. The smallest average errors occur for the NR2 approximation; these errors decrease steadily with basis augmentations. As basis sets approach saturation, NR2 becomes the most accurate and efficient method with a nondiagonal self-energy. PMID:26226061

  11. NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules.

    PubMed

    Corzo, H H; Galano, Annia; Dolgounitcheva, O; Zakrzewski, V G; Ortiz, J V

    2015-08-20

    Two accurate and computationally efficient electron-propagator (EP) methods for calculating the valence, vertical ionization energies (VIEs) of closed-shell molecules have been identified through comparisons with related approximations. VIEs of a representative set of closed-shell molecules were calculated with EP methods using 10 basis sets. The most easily executed method, the diagonal, second-order (D2) EP approximation, produces results that steadily rise as basis sets are improved toward values based on extrapolated coupled-cluster singles and doubles plus perturbative triples calculations, but its mean errors remain unacceptably large. The outer valence Green function, partial third-order and renormalized partial third-order methods (P3+), which employ the diagonal self-energy approximation, produce markedly better results but have a greater tendency to overestimate VIEs with larger basis sets. The best combination of accuracy and efficiency with a diagonal self-energy matrix is the P3+ approximation, which exhibits the best trends with respect to basis-set saturation. Several renormalized methods with more flexible nondiagonal self-energies also have been examined: the two-particle, one-hole Tamm-Dancoff approximation (2ph-TDA), the third-order algebraic diagrammatic construction or ADC(3), the renormalized third-order (3+) method, and the nondiagonal second-order renormalized (NR2) approximation. Like D2, 2ph-TDA produces steady improvements with basis set augmentation, but its average errors are too large. Errors obtained with 3+ and ADC(3) are smaller on average than those of 2ph-TDA. These methods also have a greater tendency to overestimate VIEs with larger basis sets. The smallest average errors occur for the NR2 approximation; these errors decrease steadily with basis augmentations. As basis sets approach saturation, NR2 becomes the most accurate and efficient method with a nondiagonal self-energy.

  12. A mesh-decoupled height function method for computing interface curvature

    NASA Astrophysics Data System (ADS)

    Owkes, Mark; Desjardins, Olivier

    2015-01-01

    In this paper, a mesh-decoupled height function method is proposed and tested. The method is based on computing height functions within columns that are not aligned with the underlying mesh and have variable dimensions. Because they are decoupled from the computational mesh, the columns can be aligned with the interface normal vector, which is found to improve the curvature calculation for under-resolved interfaces where the standard height function method often fails. A computational geometry toolbox is used to compute the heights in the complex geometry that is formed at the intersection of the computational mesh and the columns. The toolbox reduces the complexity of the problem to a series of straightforward geometric operations using simplices. The proposed scheme is shown to compute more accurate curvatures than the standard height function method on coarse meshes. A combined method that uses the standard height function where it is well defined and the proposed scheme in under-resolved regions is tested. This approach achieves accurate and robust curvatures for under-resolved interface features and second-order converging curvatures for well-resolved interfaces.

  13. Computational structural mechanics methods research using an evolving framework

    NASA Technical Reports Server (NTRS)

    Knight, N. F., Jr.; Lotts, C. G.; Gillian, R. E.

    1990-01-01

    Advanced structural analysis and computational methods that exploit high-performance computers are being developed in a computational structural mechanics research activity sponsored by the NASA Langley Research Center. These new methods are developed in an evolving framework and applied to representative complex structural analysis problems from the aerospace industry. An overview of the methods development environment is presented, and methods research areas are described. Selected application studies are also summarized.

  14. Accurate quantification of tio2 nanoparticles collected on air filters using a microwave-assisted acid digestion method.

    PubMed

    Mudunkotuwa, Imali A; Anthony, T Renée; Grassian, Vicki H; Peters, Thomas M

    2016-01-01

    Titanium dioxide (TiO(2)) particles, including nanoparticles with diameters smaller than 100 nm, are used extensively in consumer products. In a 2011 current intelligence bulletin, the National Institute of Occupational Safety and Health (NIOSH) recommended methods to assess worker exposures to fine and ultrafine TiO(2) particles and associated occupational exposure limits for these particles. However, there are several challenges and problems encountered with these recommended exposure assessment methods involving the accurate quantitation of titanium dioxide collected on air filters using acid digestion followed by inductively coupled plasma optical emission spectroscopy (ICP-OES). Specifically, recommended digestion methods include the use of chemicals, such as perchloric acid, which are typically unavailable in most accredited industrial hygiene laboratories due to highly corrosive and oxidizing properties. Other alternative methods that are used typically involve the use of nitric acid or combination of nitric acid and sulfuric acid, which yield very poor recoveries for titanium dioxide. Therefore, given the current state of the science, it is clear that a new method is needed for exposure assessment. In this current study, a microwave-assisted acid digestion method has been specifically designed to improve the recovery of titanium in TiO(2) nanoparticles for quantitative analysis using ICP-OES. The optimum digestion conditions were determined by changing several variables including the acids used, digestion time, and temperature. Consequently, the optimized digestion temperature of 210°C with concentrated sulfuric and nitric acid (2:1 v/v) resulted in a recovery of >90% for TiO(2). The method is expected to provide for a more accurate quantification of airborne TiO(2) particles in the workplace environment.

  15. A hydrogen gas-water equilibration method produces accurate and precise stable hydrogen isotope ratio measurements in nutrition studies.

    PubMed

    Wong, William W; Clarke, Lucinda L

    2012-11-01

    Stable hydrogen isotope methodology is used in nutrition studies to measure growth, breast milk intake, and energy requirement. Isotope ratio MS is the best instrumentation to measure the stable hydrogen isotope ratios in physiological fluids. Conventional methods to convert physiological fluids to hydrogen gas (H(2)) for mass spectrometric analysis are labor intensive, require special reagent, and involve memory effect and potential isotope fractionation. The objective of this study was to determine the accuracy and precision of a platinum catalyzed H(2)-water equilibration method for stable hydrogen isotope ratio measurements. Time to reach isotopic equilibrium, day-to-day and week-to-week reproducibility, accuracy, and precision of stable hydrogen isotope ratio measurements by the H(2)-water equilibration method were assessed using a Thermo DELTA V Advantage continuous-flow isotope ratio mass spectrometer. It took 3 h to reach isotopic equilibrium. The day-to-day and week-to-week measurements on water and urine samples with natural abundance and enriched levels of deuterium were highly reproducible. The method was accurate to within 2.8 (o)/oo and reproducible to within 4.0 (o)/oo based on analysis of international references. All the outcome variables, whether in urine samples collected in 10 doubly labeled water studies or plasma samples collected in 26 body water studies, did not differ from those obtained using the reference zinc reduction method. The method produced highly accurate estimation on ad libitum energy intakes, body composition, and water turnover rates. The method greatly reduces the analytical cost and could easily be adopted by laboratories equipped with a continuous-flow isotope ratio mass spectrometer.

  16. A Hydrogen Gas-Water Equilibration Method Produces Accurate and Precise Stable Hydrogen Isotope Ratio Measurements in Nutrition Studies12

    PubMed Central

    Wong, William W.; Clarke, Lucinda L.

    2012-01-01

    Stable hydrogen isotope methodology is used in nutrition studies to measure growth, breast milk intake, and energy requirement. Isotope ratio MS is the best instrumentation to measure the stable hydrogen isotope ratios in physiological fluids. Conventional methods to convert physiological fluids to hydrogen gas (H2) for mass spectrometric analysis are labor intensive, require special reagent, and involve memory effect and potential isotope fractionation. The objective of this study was to determine the accuracy and precision of a platinum catalyzed H2-water equilibration method for stable hydrogen isotope ratio measurements. Time to reach isotopic equilibrium, day-to-day and week-to-week reproducibility, accuracy, and precision of stable hydrogen isotope ratio measurements by the H2-water equilibration method were assessed using a Thermo DELTA V Advantage continuous-flow isotope ratio mass spectrometer. It took 3 h to reach isotopic equilibrium. The day-to-day and week-to-week measurements on water and urine samples with natural abundance and enriched levels of deuterium were highly reproducible. The method was accurate to within 2.8 o/oo and reproducible to within 4.0 o/oo based on analysis of international references. All the outcome variables, whether in urine samples collected in 10 doubly labeled water studies or plasma samples collected in 26 body water studies, did not differ from those obtained using the reference zinc reduction method. The method produced highly accurate estimation on ad libitum energy intakes, body composition, and water turnover rates. The method greatly reduces the analytical cost and could easily be adopted by laboratories equipped with a continuous-flow isotope ratio mass spectrometer. PMID:23014490

  17. Accurate quantification of tio2 nanoparticles collected on air filters using a microwave-assisted acid digestion method.

    PubMed

    Mudunkotuwa, Imali A; Anthony, T Renée; Grassian, Vicki H; Peters, Thomas M

    2016-01-01

    Titanium dioxide (TiO(2)) particles, including nanoparticles with diameters smaller than 100 nm, are used extensively in consumer products. In a 2011 current intelligence bulletin, the National Institute of Occupational Safety and Health (NIOSH) recommended methods to assess worker exposures to fine and ultrafine TiO(2) particles and associated occupational exposure limits for these particles. However, there are several challenges and problems encountered with these recommended exposure assessment methods involving the accurate quantitation of titanium dioxide collected on air filters using acid digestion followed by inductively coupled plasma optical emission spectroscopy (ICP-OES). Specifically, recommended digestion methods include the use of chemicals, such as perchloric acid, which are typically unavailable in most accredited industrial hygiene laboratories due to highly corrosive and oxidizing properties. Other alternative methods that are used typically involve the use of nitric acid or combination of nitric acid and sulfuric acid, which yield very poor recoveries for titanium dioxide. Therefore, given the current state of the science, it is clear that a new method is needed for exposure assessment. In this current study, a microwave-assisted acid digestion method has been specifically designed to improve the recovery of titanium in TiO(2) nanoparticles for quantitative analysis using ICP-OES. The optimum digestion conditions were determined by changing several variables including the acids used, digestion time, and temperature. Consequently, the optimized digestion temperature of 210°C with concentrated sulfuric and nitric acid (2:1 v/v) resulted in a recovery of >90% for TiO(2). The method is expected to provide for a more accurate quantification of airborne TiO(2) particles in the workplace environment. PMID:26181824

  18. Computations of Flow Over the Hump Model Using Higher-Order Method With Turbulence Modeling

    NASA Technical Reports Server (NTRS)

    Balakumar, P.

    2007-01-01

    The flow over the two-dimensional hump model is computed by solving the RANS equations with kappa-omega (SST) model. The governing equations, the flow equations and the turbulent equations, are solved using the 5th order accurate weighted essentially non-oscillatory (WENO) scheme for space discretization and using explicit third order total-variation-diminishing (TVD) Runge-Kutta scheme for time integration. The WENO and the TVD methods and the formulas are explained in [1] and the application of ENO method to N-S equations is given in [2]. The solution method implemented in this computation is described in detail in [3].

  19. Rapid, Precise, and Accurate Counts of Symbiodinium Cells Using the Guava Flow Cytometer, and a Comparison to Other Methods

    PubMed Central

    Caruso, Carlo; Burriesci, Matthew S.; Cella, Kristen; Pringle, John R.

    2015-01-01

    In studies of both the establishment and breakdown of cnidarian-dinoflagellate symbiosis, it is often necessary to determine the number of Symbiodinium cells relative to the quantity of host tissue. Ideally, the methods used should be rapid, precise, and accurate. In this study, we systematically evaluated methods for sample preparation and storage and the counting of algal cells using the hemocytometer, a custom image-analysis program for automated counting of the fluorescent algal cells, the Coulter Counter, or the Millipore Guava flow-cytometer. We found that although other methods may have value in particular applications, for most purposes, the Guava flow cytometer provided by far the best combination of precision, accuracy, and efficient use of investigator time (due to the instrument's automated sample handling), while also allowing counts of algal numbers over a wide range and in small volumes of tissue homogenate. We also found that either of two assays of total homogenate protein provided a precise and seemingly accurate basis for normalization of algal counts to the total amount of holobiont tissue. PMID:26291447

  20. Rapid, Precise, and Accurate Counts of Symbiodinium Cells Using the Guava Flow Cytometer, and a Comparison to Other Methods.

    PubMed

    Krediet, Cory J; DeNofrio, Jan C; Caruso, Carlo; Burriesci, Matthew S; Cella, Kristen; Pringle, John R

    2015-01-01

    In studies of both the establishment and breakdown of cnidarian-dinoflagellate symbiosis, it is often necessary to determine the number of Symbiodinium cells relative to the quantity of host tissue. Ideally, the methods used should be rapid, precise, and accurate. In this study, we systematically evaluated methods for sample preparation and storage and the counting of algal cells using the hemocytometer, a custom image-analysis program for automated counting of the fluorescent algal cells, the Coulter Counter, or the Millipore Guava flow-cytometer. We found that although other methods may have value in particular applications, for most purposes, the Guava flow cytometer provided by far the best combination of precision, accuracy, and efficient use of investigator time (due to the instrument's automated sample handling), while also allowing counts of algal numbers over a wide range and in small volumes of tissue homogenate. We also found that either of two assays of total homogenate protein provided a precise and seemingly accurate basis for normalization of algal counts to the total amount of holobiont tissue. PMID:26291447

  1. A rapid, economical, and accurate method to determining the physical risk of storm marine inundations using sedimentary evidence

    NASA Astrophysics Data System (ADS)

    Nott, Jonathan F.

    2015-04-01

    The majority of physical risk assessments from storm surge inundations are derived from synthetic time series generated from short climate records, which can often result in inaccuracies and are time-consuming and expensive to develop. A new method is presented here for the wet tropics region of northeast Australia. It uses lidar-generated topographic cross sections of beach ridge plains, which have been demonstrated to be deposited by marine inundations generated by tropical cyclones. Extreme value theory statistics are applied to data derived from the cross sections to generate return period plots for a given location. The results suggest that previous methods to estimate return periods using synthetic data sets have underestimated the magnitude/frequency relationship by at least an order of magnitude. The new method promises to be a more rapid, economical, and accurate assessment of the physical risk of these events.

  2. A fast accurate approximation method with multigrid solver for two-dimensional fractional sub-diffusion equation

    NASA Astrophysics Data System (ADS)

    Lin, Xue-lei; Lu, Xin; Ng, Micheal K.; Sun, Hai-Wei

    2016-10-01

    A fast accurate approximation method with multigrid solver is proposed to solve a two-dimensional fractional sub-diffusion equation. Using the finite difference discretization of fractional time derivative, a block lower triangular Toeplitz matrix is obtained where each main diagonal block contains a two-dimensional matrix for the Laplacian operator. Our idea is to make use of the block ɛ-circulant approximation via fast Fourier transforms, so that the resulting task is to solve a block diagonal system, where each diagonal block matrix is the sum of a complex scalar times the identity matrix and a Laplacian matrix. We show that the accuracy of the approximation scheme is of O (ɛ). Because of the special diagonal block structure, we employ the multigrid method to solve the resulting linear systems. The convergence of the multigrid method is studied. Numerical examples are presented to illustrate the accuracy of the proposed approximation scheme and the efficiency of the proposed solver.

  3. Method of performing computational aeroelastic analyses

    NASA Technical Reports Server (NTRS)

    Silva, Walter A. (Inventor)

    2011-01-01

    Computational aeroelastic analyses typically use a mathematical model for the structural modes of a flexible structure and a nonlinear aerodynamic model that can generate a plurality of unsteady aerodynamic responses based on the structural modes for conditions defining an aerodynamic condition of the flexible structure. In the present invention, a linear state-space model is generated using a single execution of the nonlinear aerodynamic model for all of the structural modes where a family of orthogonal functions is used as the inputs. Then, static and dynamic aeroelastic solutions are generated using computational interaction between the mathematical model and the linear state-space model for a plurality of periodic points in time.

  4. A scalable and accurate method for classifying protein-ligand binding geometries using a MapReduce approach.

    PubMed

    Estrada, T; Zhang, B; Cicotti, P; Armen, R S; Taufer, M

    2012-07-01

    We present a scalable and accurate method for classifying protein-ligand binding geometries in molecular docking. Our method is a three-step process: the first step encodes the geometry of a three-dimensional (3D) ligand conformation into a single 3D point in the space; the second step builds an octree by assigning an octant identifier to every single point in the space under consideration; and the third step performs an octree-based clustering on the reduced conformation space and identifies the most dense octant. We adapt our method for MapReduce and implement it in Hadoop. The load-balancing, fault-tolerance, and scalability in MapReduce allow screening of very large conformation spaces not approachable with traditional clustering methods. We analyze results for docking trials for 23 protein-ligand complexes for HIV protease, 21 protein-ligand complexes for Trypsin, and 12 protein-ligand complexes for P38alpha kinase. We also analyze cross docking trials for 24 ligands, each docking into 24 protein conformations of the HIV protease, and receptor ensemble docking trials for 24 ligands, each docking in a pool of HIV protease receptors. Our method demonstrates significant improvement over energy-only scoring for the accurate identification of native ligand geometries in all these docking assessments. The advantages of our clustering approach make it attractive for complex applications in real-world drug design efforts. We demonstrate that our method is particularly useful for clustering docking results using a minimal ensemble of representative protein conformational states (receptor ensemble docking), which is now a common strategy to address protein flexibility in molecular docking. PMID:22658682

  5. On the accurate direct computation of the isothermal compressibility for normal quantum simple fluids: application to quantum hard spheres.

    PubMed

    Sesé, Luis M

    2012-06-28

    A systematic study of the direct computation of the isothermal compressibility of normal quantum fluids is presented by analyzing the solving of the Ornstein-Zernike integral (OZ2) equation for the pair correlations between the path-integral necklace centroids. A number of issues related to the accuracy that can be achieved via this sort of procedure have been addressed, paying particular attention to the finite-N effects and to the definition of significant error bars for the estimates of isothermal compressibilities. Extensive path-integral Monte Carlo computations for the quantum hard-sphere fluid (QHS) have been performed in the (N, V, T) ensemble under temperature and density conditions for which dispersion effects dominate the quantum behavior. These computations have served to obtain the centroid correlations, which have been processed further via the numerical solving of the OZ2 equation. To do so, Baxter-Dixon-Hutchinson's variational procedure, complemented with Baumketner-Hiwatari's grand-canonical corrections, has been used. The virial equation of state has also been obtained and several comparisons between different versions of the QHS equation of state have been made. The results show the reliability of the procedure based on isothermal compressibilities discussed herein, which can then be regarded as a useful and quick means of obtaining the equation of state for fluids under quantum conditions involving strong repulsive interactions.

  6. Simplified methods for computing total sediment discharge with the modified Einstein procedure

    USGS Publications Warehouse

    Colby, Bruce R.; Hubbell, David Wellington

    1961-01-01

    A procedure was presented in 1950 by H. A. Einstein for computing the total discharge of sediment particles of sizes that are in appreciable quantities in the stream bed. This procedure was modified by the U.S. Geological Survey and adapted to computing the total sediment discharge of a stream on the basis of samples of bed sediment, depth-integrated samples of suspended sediment, streamflow measurements, and water temperature. This paper gives simplified methods for computing total sediment discharge by the modified Einstein procedure. Each of four homographs appreciably simplifies a major step in the computations. Within the stated limitations, use of the homographs introduces much less error than is present in either the basic data or the theories on which the computations of total sediment discharge are based. The results are nearly as accurate mathematically as those that could be obtained from the longer and more complex arithmetic and algebraic computations of the Einstein procedure.

  7. Novel SCS-IL-MP2 and SOS-IL-MP2 Methods for Accurate Energetics of Large-Scale Ionic Liquid Clusters.

    PubMed

    Rigby, Jason; Barrera Acevedo, Santiago; Izgorodina, Ekaterina I

    2015-08-11

    Accurate energetics of intermolecular interactions in condensed systems are challenging to predict using highly correlated quantum chemical methods due to their great computational expense. Semi-Coulomb systems such as ionic liquids, in which electrostatic, dispersion, and induction forces are equally important, represent a further challenge for wave function-based methods. Here, the application of our recently developed SCS-IL-MP2 and SOS-IL-MP2 methods is reported for ionic liquid clusters of two and four ion pairs. Correlation interaction energies were found to be within 1.5 kJ mol(-1), on average, per ion pair of the CCSD(T)/CBS benchmark, thus introducing a marked improvement by a factor of 4 to conventional MP2 within the complete basis set. The fragment molecular orbital (FMO) approach in combination with both SCS-IL-MP2 and SOS-IL-MP2 has been shown to provide a reliable and computationally inexpensive alternative to CCSD(T)/CBS for large-scale calculations of ionic liquids, thus paving the way toward feasible ab initio molecular dynamics and development of reliable force fields for these condensed systems.

  8. A method of billing third generation computer users

    NASA Technical Reports Server (NTRS)

    Anderson, P. N.; Hyter, D. R.

    1973-01-01

    A method is presented for charging users for the processing of their applications on third generation digital computer systems is presented. For background purposes, problems and goals in billing on third generation systems are discussed. Detailed formulas are derived based on expected utilization and computer component cost. These formulas are then applied to a specific computer system (UNIVAC 1108). The method, although possessing some weaknesses, is presented as a definite improvement over use of second generation billing methods.

  9. Methods of the computer-aided statistical analysis of microcircuits

    NASA Astrophysics Data System (ADS)

    Beliakov, Iu. N.; Kurmaev, F. A.; Batalov, B. V.

    Methods that are currently used for the computer-aided statistical analysis of microcircuits at the design stage are summarized. In particular, attention is given to methods for solving problems in statistical analysis, statistical planning, and factorial model synthesis by means of irregular experimental design. Efficient ways of reducing the computer time required for statistical analysis and numerical methods of microcircuit analysis are proposed. The discussion also covers various aspects of the organization of computer-aided microcircuit modeling and analysis systems.

  10. Practical method for highly accurate large-scale surface calculations. [of linearized muffin-tin orbital technique for chemisorption and magnetism

    NASA Technical Reports Server (NTRS)

    Fernando, G. W.; Cooper, B. R.; Ramana, M. V.; Krakauer, H.; Ma, C. Q.

    1986-01-01

    An accurate and efficient film linearized muffin-tin orbital (FLMTO) technique for surface electronic-structure calculations is presented which uses only 60-70 basis functions, as opposed to the 300 functions used in the linear augmented plane-wave method. Calculations for three different (3d and 4d) transition-metal films resulted in high quality results for five-layer slabs of Cu(001), Fe(001), and Ru(001), in addition to good results for the work functions and projected density of states. By retaining the LMTO small basis size, computer time and memory are reduced, making practical the study of systems with a larger number of atoms in the two-dimensional unit cell.

  11. The Berlin Brain--Computer Interface: accurate performance from first-session in BCI-naïve subjects.

    PubMed

    Blankertz, Benjamin; Losch, Florian; Krauledat, Matthias; Dornhege, Guido; Curio, Gabriel; Müller, Klaus-Robert

    2008-10-01

    The Berlin Brain--Computer Interface (BBCI) project develops a noninvasive BCI system whose key features are: 1) the use of well-established motor competences as control paradigms; 2) high-dimensional features from multichannel EEG; and 3) advanced machine-learning techniques. Spatio-spectral changes of sensorimotor rhythms are used to discriminate imagined movements (left hand, right hand, and foot). A previous feedback study [M. Krauledat, K.-R. MUller, and G. Curio. (2007) The non-invasive Berlin brain--computer Interface: Fast acquisition of effective performance in untrained subjects. NeuroImage. [Online]. 37(2), pp. 539--550. Available: http://dx.doi.org/10.1016/j.neuroimage.2007.01.051] with ten subjects provided preliminary evidence that the BBCI system can be operated at high accuracy for subjects with less than five prior BCI exposures. Here, we demonstrate in a group of 14 fully BCI-naIve subjects that 8 out of 14 BCI novices can perform at >84% accuracy in their very first BCI session, and a further four subjects at >70%. Thus, 12 out of 14 BCI-novices had significant above-chance level performances without any subject training even in the first session, as based on an optimized EEG analysis by advanced machine-learning algorithms. PMID:18838371

  12. CAFE: A Computer Tool for Accurate Simulation of the Regulatory Pool Fire Environment for Type B Packages

    SciTech Connect

    Gritzo, L.A.; Koski, J.A.; Suo-Anttila, A.J.

    1999-03-16

    The Container Analysis Fire Environment computer code (CAFE) is intended to provide Type B package designers with an enhanced engulfing fire boundary condition when combined with the PATRAN/P-Thermal commercial code. Historically an engulfing fire boundary condition has been modeled as {sigma}T{sup 4} where {sigma} is the Stefan-Boltzman constant, and T is the fire temperature. The CAFE code includes the necessary chemistry, thermal radiation, and fluid mechanics to model an engulfing fire. Effects included are the local cooling of gases that form a protective boundary layer that reduces the incoming radiant heat flux to values lower than expected from a simple {sigma}T{sup 4} model. In addition, the effect of object shape on mixing that may increase the local fire temperature is included. Both high and low temperature regions that depend upon the local availability of oxygen are also calculated. Thus the competing effects that can both increase and decrease the local values of radiant heat flux are included in a reamer that is not predictable a-priori. The CAFE package consists of a group of computer subroutines that can be linked to workstation-based thermal analysis codes in order to predict package performance during regulatory and other accident fire scenarios.

  13. Ideal and computer mathematics applied to meshfree methods

    NASA Astrophysics Data System (ADS)

    Kansa, E.

    2016-10-01

    Early numerical methods to solve ordinary and partial differential relied upon human computers who used mechanical devices. The algorithms used changed little over the evolution of electronic computers having only low order convergence rates. A meshfree scheme was developed for problems that converges exponentially using the latest computational science toolkit.

  14. An Accurate Method for Prediction of Protein-Ligand Binding Site on Protein Surface Using SVM and Statistical Depth Function

    PubMed Central

    Wang, Kui; Gao, Jianzhao; Shen, Shiyi; Tuszynski, Jack A.; Ruan, Jishou

    2013-01-01

    Since proteins carry out their functions through interactions with other molecules, accurately identifying the protein-ligand binding site plays an important role in protein functional annotation and rational drug discovery. In the past two decades, a lot of algorithms were present to predict the protein-ligand binding site. In this paper, we introduce statistical depth function to define negative samples and propose an SVM-based method which integrates sequence and structural information to predict binding site. The results show that the present method performs better than the existent ones. The accuracy, sensitivity, and specificity on training set are 77.55%, 56.15%, and 87.96%, respectively; on the independent test set, the accuracy, sensitivity, and specificity are 80.36%, 53.53%, and 92.38%, respectively. PMID:24195070

  15. Adaptive computational methods for aerothermal heating analysis

    NASA Technical Reports Server (NTRS)

    Price, John M.; Oden, J. Tinsley

    1988-01-01

    The development of adaptive gridding techniques for finite-element analysis of fluid dynamics equations is described. The developmental work was done with the Euler equations with concentration on shock and inviscid flow field capturing. Ultimately this methodology is to be applied to a viscous analysis for the purpose of predicting accurate aerothermal loads on complex shapes subjected to high speed flow environments. The development of local error estimate strategies as a basis for refinement strategies is discussed, as well as the refinement strategies themselves. The application of the strategies to triangular elements and a finite-element flux-corrected-transport numerical scheme are presented. The implementation of these strategies in the GIM/PAGE code for 2-D and 3-D applications is documented and demonstrated.

  16. Soft Computing Methods in Design of Superalloys

    NASA Technical Reports Server (NTRS)

    Cios, K. J.; Berke, L.; Vary, A.; Sharma, S.

    1996-01-01

    Soft computing techniques of neural networks and genetic algorithms are used in the design of superalloys. The cyclic oxidation attack parameter K(sub a), generated from tests at NASA Lewis Research Center, is modelled as a function of the superalloy chemistry and test temperature using a neural network. This model is then used in conjunction with a genetic algorithm to obtain an optimized superalloy composition resulting in low K(sub a) values.

  17. Statistical methods and computing for big data

    PubMed Central

    Wang, Chun; Chen, Ming-Hui; Schifano, Elizabeth; Wu, Jing

    2016-01-01

    Big data are data on a massive scale in terms of volume, intensity, and complexity that exceed the capacity of standard analytic tools. They present opportunities as well as challenges to statisticians. The role of computational statisticians in scientific discovery from big data analyses has been under-recognized even by peer statisticians. This article summarizes recent methodological and software developments in statistics that address the big data challenges. Methodologies are grouped into three classes: subsampling-based, divide and conquer, and online updating for stream data. As a new contribution, the online updating approach is extended to variable selection with commonly used criteria, and their performances are assessed in a simulation study with stream data. Software packages are summarized with focuses on the open source R and R packages, covering recent tools that help break the barriers of computer memory and computing power. Some of the tools are illustrated in a case study with a logistic regression for the chance of airline delay. PMID:27695593

  18. Computational methods for physical mapping of chromosomes

    SciTech Connect

    Torney, D.C.; Schenk, K.R. ); Whittaker, C.C. Los Alamos National Lab., NM ); White, S.W. )

    1990-01-01

    A standard technique for mapping a chromosome is to randomly select pieces, to use restriction enzymes to cut these pieces into fragments, and then to use the fragments for estimating the probability of overlap of these pieces. Typically, the order of the fragments within a piece is not determined, and the observed fragment data from each pair of pieces must be permuted N1 {times} N2 ways to evaluate the probability of overlap, N1 and N2 being the observed number of fragments in the two selected pieces. We will describe computational approaches used to substantially reduce the computational complexity of the calculation of overlap probability from fragment data. Presently, about 10{sup {minus}4} CPU seconds on one processor of an IBM 3090 is required for calculation of overlap probability from the fragment data of two randomly selected pieces, with an average of ten fragments per piece. A parallel version has been written using IBM clustered FORTRAN. Parallel measurements for 1, 6, and 12 processors will be presented. This approach has proven promising in the mapping of chromosome 16 at Los Alamos National Laboratory. We will also describe other computational challenges presented by physical mapping. 4 refs., 4 figs., 1 tab.

  19. Statistical methods and computing for big data

    PubMed Central

    Wang, Chun; Chen, Ming-Hui; Schifano, Elizabeth; Wu, Jing

    2016-01-01

    Big data are data on a massive scale in terms of volume, intensity, and complexity that exceed the capacity of standard analytic tools. They present opportunities as well as challenges to statisticians. The role of computational statisticians in scientific discovery from big data analyses has been under-recognized even by peer statisticians. This article summarizes recent methodological and software developments in statistics that address the big data challenges. Methodologies are grouped into three classes: subsampling-based, divide and conquer, and online updating for stream data. As a new contribution, the online updating approach is extended to variable selection with commonly used criteria, and their performances are assessed in a simulation study with stream data. Software packages are summarized with focuses on the open source R and R packages, covering recent tools that help break the barriers of computer memory and computing power. Some of the tools are illustrated in a case study with a logistic regression for the chance of airline delay.

  20. Toward accurate molecular identification of species in complex environmental samples: testing the performance of sequence filtering and clustering methods

    PubMed Central

    Flynn, Jullien M; Brown, Emily A; Chain, Frédéric J J; MacIsaac, Hugh J; Cristescu, Melania E

    2015-01-01

    Metabarcoding has the potential to become a rapid, sensitive, and effective approach for identifying species in complex environmental samples. Accurate molecular identification of species depends on the ability to generate operational taxonomic units (OTUs) that correspond to biological species. Due to the sometimes enormous estimates of biodiversity using this method, there is a great need to test the efficacy of data analysis methods used to derive OTUs. Here, we evaluate the performance of various methods for clustering length variable 18S amplicons from complex samples into OTUs using a mock community and a natural community of zooplankton species. We compare analytic procedures consisting of a combination of (1) stringent and relaxed data filtering, (2) singleton sequences included and removed, (3) three commonly used clustering algorithms (mothur, UCLUST, and UPARSE), and (4) three methods of treating alignment gaps when calculating sequence divergence. Depending on the combination of methods used, the number of OTUs varied by nearly two orders of magnitude for the mock community (60–5068 OTUs) and three orders of magnitude for the natural community (22–22191 OTUs). The use of relaxed filtering and the inclusion of singletons greatly inflated OTU numbers without increasing the ability to recover species. Our results also suggest that the method used to treat gaps when calculating sequence divergence can have a great impact on the number of OTUs. Our findings are particularly relevant to studies that cover taxonomically diverse species and employ markers such as rRNA genes in which length variation is extensive. PMID:26078860

  1. Incentives Increase Participation in Mass Dog Rabies Vaccination Clinics and Methods of Coverage Estimation Are Assessed to Be Accurate

    PubMed Central

    Steinmetz, Melissa; Czupryna, Anna; Bigambo, Machunde; Mzimbiri, Imam; Powell, George; Gwakisa, Paul

    2015-01-01

    In this study we show that incentives (dog collars and owner wristbands) are effective at increasing owner participation in mass dog rabies vaccination clinics and we conclude that household questionnaire surveys and the mark-re-sight (transect survey) method for estimating post-vaccination coverage are accurate when all dogs, including puppies, are included. Incentives were distributed during central-point rabies vaccination clinics in northern Tanzania to quantify their effect on owner participation. In villages where incentives were handed out participation increased, with an average of 34 more dogs being vaccinated. Through economies of scale, this represents a reduction in the cost-per-dog of $0.47. This represents the price-threshold under which the cost of the incentive used must fall to be economically viable. Additionally, vaccination coverage levels were determined in ten villages through the gold-standard village-wide census technique, as well as through two cheaper and quicker methods (randomized household questionnaire and the transect survey). Cost data were also collected. Both non-gold standard methods were found to be accurate when puppies were included in the calculations, although the transect survey and the household questionnaire survey over- and under-estimated the coverage respectively. Given that additional demographic data can be collected through the household questionnaire survey, and that its estimate of coverage is more conservative, we recommend this method. Despite the use of incentives the average vaccination coverage was below the 70% threshold for eliminating rabies. We discuss the reasons and suggest solutions to improve coverage. Given recent international targets to eliminate rabies, this study provides valuable and timely data to help improve mass dog vaccination programs in Africa and elsewhere. PMID:26633821

  2. Accurate reporting of adherence to inhaled therapies in adults with cystic fibrosis: methods to calculate “normative adherence”

    PubMed Central

    Hoo, Zhe Hui; Curley, Rachael; Campbell, Michael J; Walters, Stephen J; Hind, Daniel; Wildman, Martin J

    2016-01-01

    Background Preventative inhaled treatments in cystic fibrosis will only be effective in maintaining lung health if used appropriately. An accurate adherence index should therefore reflect treatment effectiveness, but the standard method of reporting adherence, that is, as a percentage of the agreed regimen between clinicians and people with cystic fibrosis, does not account for the appropriateness of the treatment regimen. We describe two different indices of inhaled therapy adherence for adults with cystic fibrosis which take into account effectiveness, that is, “simple” and “sophisticated” normative adherence. Methods to calculate normative adherence Denominator adjustment involves fixing a minimum appropriate value based on the recommended therapy given a person’s characteristics. For simple normative adherence, the denominator is determined by the person’s Pseudomonas status. For sophisticated normative adherence, the denominator is determined by the person’s Pseudomonas status and history of pulmonary exacerbations over the previous year. Numerator adjustment involves capping the daily maximum inhaled therapy use at 100% so that medication overuse does not artificially inflate the adherence level. Three illustrative cases Case A is an example of inhaled therapy under prescription based on Pseudomonas status resulting in lower simple normative adherence compared to unadjusted adherence. Case B is an example of inhaled therapy under-prescription based on previous exacerbation history resulting in lower sophisticated normative adherence compared to unadjusted adherence and simple normative adherence. Case C is an example of nebulizer overuse exaggerating the magnitude of unadjusted adherence. Conclusion Different methods of reporting adherence can result in different magnitudes of adherence. We have proposed two methods of standardizing the calculation of adherence which should better reflect treatment effectiveness. The value of these indices can

  3. Incentives Increase Participation in Mass Dog Rabies Vaccination Clinics and Methods of Coverage Estimation Are Assessed to Be Accurate.

    PubMed

    Minyoo, Abel B; Steinmetz, Melissa; Czupryna, Anna; Bigambo, Machunde; Mzimbiri, Imam; Powell, George; Gwakisa, Paul; Lankester, Felix

    2015-12-01

    In this study we show that incentives (dog collars and owner wristbands) are effective at increasing owner participation in mass dog rabies vaccination clinics and we conclude that household questionnaire surveys and the mark-re-sight (transect survey) method for estimating post-vaccination coverage are accurate when all dogs, including puppies, are included. Incentives were distributed during central-point rabies vaccination clinics in northern Tanzania to quantify their effect on owner participation. In villages where incentives were handed out participation increased, with an average of 34 more dogs being vaccinated. Through economies of scale, this represents a reduction in the cost-per-dog of $0.47. This represents the price-threshold under which the cost of the incentive used must fall to be economically viable. Additionally, vaccination coverage levels were determined in ten villages through the gold-standard village-wide census technique, as well as through two cheaper and quicker methods (randomized household questionnaire and the transect survey). Cost data were also collected. Both non-gold standard methods were found to be accurate when puppies were included in the calculations, although the transect survey and the household questionnaire survey over- and under-estimated the coverage respectively. Given that additional demographic data can be collected through the household questionnaire survey, and that its estimate of coverage is more conservative, we recommend this method. Despite the use of incentives the average vaccination coverage was below the 70% threshold for eliminating rabies. We discuss the reasons and suggest solutions to improve coverage. Given recent international targets to eliminate rabies, this study provides valuable and timely data to help improve mass dog vaccination programs in Africa and elsewhere.

  4. Incentives Increase Participation in Mass Dog Rabies Vaccination Clinics and Methods of Coverage Estimation Are Assessed to Be Accurate.

    PubMed

    Minyoo, Abel B; Steinmetz, Melissa; Czupryna, Anna; Bigambo, Machunde; Mzimbiri, Imam; Powell, George; Gwakisa, Paul; Lankester, Felix

    2015-12-01

    In this study we show that incentives (dog collars and owner wristbands) are effective at increasing owner participation in mass dog rabies vaccination clinics and we conclude that household questionnaire surveys and the mark-re-sight (transect survey) method for estimating post-vaccination coverage are accurate when all dogs, including puppies, are included. Incentives were distributed during central-point rabies vaccination clinics in northern Tanzania to quantify their effect on owner participation. In villages where incentives were handed out participation increased, with an average of 34 more dogs being vaccinated. Through economies of scale, this represents a reduction in the cost-per-dog of $0.47. This represents the price-threshold under which the cost of the incentive used must fall to be economically viable. Additionally, vaccination coverage levels were determined in ten villages through the gold-standard village-wide census technique, as well as through two cheaper and quicker methods (randomized household questionnaire and the transect survey). Cost data were also collected. Both non-gold standard methods were found to be accurate when puppies were included in the calculations, although the transect survey and the household questionnaire survey over- and under-estimated the coverage respectively. Given that additional demographic data can be collected through the household questionnaire survey, and that its estimate of coverage is more conservative, we recommend this method. Despite the use of incentives the average vaccination coverage was below the 70% threshold for eliminating rabies. We discuss the reasons and suggest solutions to improve coverage. Given recent international targets to eliminate rabies, this study provides valuable and timely data to help improve mass dog vaccination programs in Africa and elsewhere. PMID:26633821

  5. Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.

    PubMed

    Nakatsuji, Hiroshi

    2012-09-18

    Just as Newtonian law governs classical physics, the Schrödinger equation (SE) and the relativistic Dirac equation (DE) rule the world of chemistry. So, if we can solve these equations accurately, we can use computation to predict chemistry precisely. However, for approximately 80 years after the discovery of these equations, chemists believed that they could not solve SE and DE for atoms and molecules that included many electrons. This Account reviews ideas developed over the past decade to further the goal of predictive quantum chemistry. Between 2000 and 2005, I discovered a general method of solving the SE and DE accurately. As a first inspiration, I formulated the structure of the exact wave function of the SE in a compact mathematical form. The explicit inclusion of the exact wave function's structure within the variational space allows for the calculation of the exact wave function as a solution of the variational method. Although this process sounds almost impossible, it is indeed possible, and I have published several formulations and applied them to solve the full configuration interaction (CI) with a very small number of variables. However, when I examined analytical solutions for atoms and molecules, the Hamiltonian integrals in their secular equations diverged. This singularity problem occurred in all atoms and molecules because it originates from the singularity of the Coulomb potential in their Hamiltonians. To overcome this problem, I first introduced the inverse SE and then the scaled SE. The latter simpler idea led to immediate and surprisingly accurate solution for the SEs of the hydrogen atom, helium atom, and hydrogen molecule. The free complement (FC) method, also called the free iterative CI (free ICI) method, was efficient for solving the SEs. In the FC method, the basis functions that span the exact wave function are produced by the Hamiltonian of the system and the zeroth-order wave function. These basis functions are called complement

  6. Computation of dynamic stress intensity factors using the boundary element method based on Laplace transform and regularized boundary integral equations

    NASA Astrophysics Data System (ADS)

    Tanaka, Masataka; Nakamura, Masayuki; Aoki, Kazuhiko; Matsumoto, Toshiro

    1993-07-01

    This paper presents a computational method of dynamic stress intensity factors (DSIF) in two-dimensional problems. In order to obtain accurate numerical results of DSIF, the boundary element method based on the Laplace transform and regularized boundary integral equations is applied to the computation of transient elastodynamic responses. A computer program is newly developed for two-dimensional elastodynamics. Numerical computation of DSIF is carried out for a rectangular plate with a center crack under impact tension. Accuracy of the results is investigated from the viewpoint of computational conditions such as the number of sampling points of the inverse Laplace transform and the number of boundary elements.

  7. Time-Accurate Local Time Stepping and High-Order Time CESE Methods for Multi-Dimensional Flows Using Unstructured Meshes

    NASA Technical Reports Server (NTRS)

    Chang, Chau-Lyan; Venkatachari, Balaji Shankar; Cheng, Gary

    2013-01-01

    With the wide availability of affordable multiple-core parallel supercomputers, next generation numerical simulations of flow physics are being focused on unsteady computations for problems involving multiple time scales and multiple physics. These simulations require higher solution accuracy than most algorithms and computational fluid dynamics codes currently available. This paper focuses on the developmental effort for high-fidelity multi-dimensional, unstructured-mesh flow solvers using the space-time conservation element, solution element (CESE) framework. Two approaches have been investigated in this research in order to provide high-accuracy, cross-cutting numerical simulations for a variety of flow regimes: 1) time-accurate local time stepping and 2) highorder CESE method. The first approach utilizes consistent numerical formulations in the space-time flux integration to preserve temporal conservation across the cells with different marching time steps. Such approach relieves the stringent time step constraint associated with the smallest time step in the computational domain while preserving temporal accuracy for all the cells. For flows involving multiple scales, both numerical accuracy and efficiency can be significantly enhanced. The second approach extends the current CESE solver to higher-order accuracy. Unlike other existing explicit high-order methods for unstructured meshes, the CESE framework maintains a CFL condition of one for arbitrarily high-order formulations while retaining the same compact stencil as its second-order counterpart. For large-scale unsteady computations, this feature substantially enhances numerical efficiency. Numerical formulations and validations using benchmark problems are discussed in this paper along with realistic examples.

  8. Computational Methods for Analyzing Health News Coverage

    ERIC Educational Resources Information Center

    McFarlane, Delano J.

    2011-01-01

    Researchers that investigate the media's coverage of health have historically relied on keyword searches to retrieve relevant health news coverage, and manual content analysis methods to categorize and score health news text. These methods are problematic. Manual content analysis methods are labor intensive, time consuming, and inherently…

  9. Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights.

    PubMed

    Alecu, I M; Truhlar, Donald G

    2011-04-01

    The reactions of CH(3)OH with the HO(2) and CH(3) radicals are important in the combustion of methanol and are prototypes for reactions of heavier alcohols in biofuels. The reaction energies and barrier heights for these reaction systems are computed with CCSD(T) theory extrapolated to the complete basis set limit using correlation-consistent basis sets, both augmented and unaugmented, and further refined by including a fully coupled treatment of the connected triple excitations, a second-order perturbative treatment of quadruple excitations (by CCSDT(2)(Q)), core-valence corrections, and scalar relativistic effects. It is shown that the M08-HX and M08-SO hybrid meta-GGA density functionals can achieve sub-kcal mol(-1) agreement with the high-level ab initio results, identifying these functionals as important potential candidates for direct dynamics studies on the rates of these and homologous reaction systems. PMID:21405059

  10. Blast-induced biomechanical loading of the rat: an experimental and anatomically accurate computational blast injury model.

    PubMed

    Sundaramurthy, Aravind; Alai, Aaron; Ganpule, Shailesh; Holmberg, Aaron; Plougonven, Erwan; Chandra, Namas

    2012-09-01

    Blast waves generated by improvised explosive devices (IEDs) cause traumatic brain injury (TBI) in soldiers and civilians. In vivo animal models that use shock tubes are extensively used in laboratories to simulate field conditions, to identify mechanisms of injury, and to develop injury thresholds. In this article, we place rats in different locations along the length of the shock tube (i.e., inside, outside, and near the exit), to examine the role of animal placement location (APL) in the biomechanical load experienced by the animal. We found that the biomechanical load on the brain and internal organs in the thoracic cavity (lungs and heart) varied significantly depending on the APL. When the specimen is positioned outside, organs in the thoracic cavity experience a higher pressure for a longer duration, in contrast to APL inside the shock tube. This in turn will possibly alter the injury type, severity, and lethality. We found that the optimal APL is where the Friedlander waveform is first formed inside the shock tube. Once the optimal APL was determined, the effect of the incident blast intensity on the surface and intracranial pressure was measured and analyzed. Noticeably, surface and intracranial pressure increases linearly with the incident peak overpressures, though surface pressures are significantly higher than the other two. Further, we developed and validated an anatomically accurate finite element model of the rat head. With this model, we determined that the main pathway of pressure transmission to the brain was through the skull and not through the snout; however, the snout plays a secondary role in diffracting the incoming blast wave towards the skull.

  11. Blast-induced biomechanical loading of the rat: an experimental and anatomically accurate computational blast injury model.

    PubMed

    Sundaramurthy, Aravind; Alai, Aaron; Ganpule, Shailesh; Holmberg, Aaron; Plougonven, Erwan; Chandra, Namas

    2012-09-01

    Blast waves generated by improvised explosive devices (IEDs) cause traumatic brain injury (TBI) in soldiers and civilians. In vivo animal models that use shock tubes are extensively used in laboratories to simulate field conditions, to identify mechanisms of injury, and to develop injury thresholds. In this article, we place rats in different locations along the length of the shock tube (i.e., inside, outside, and near the exit), to examine the role of animal placement location (APL) in the biomechanical load experienced by the animal. We found that the biomechanical load on the brain and internal organs in the thoracic cavity (lungs and heart) varied significantly depending on the APL. When the specimen is positioned outside, organs in the thoracic cavity experience a higher pressure for a longer duration, in contrast to APL inside the shock tube. This in turn will possibly alter the injury type, severity, and lethality. We found that the optimal APL is where the Friedlander waveform is first formed inside the shock tube. Once the optimal APL was determined, the effect of the incident blast intensity on the surface and intracranial pressure was measured and analyzed. Noticeably, surface and intracranial pressure increases linearly with the incident peak overpressures, though surface pressures are significantly higher than the other two. Further, we developed and validated an anatomically accurate finite element model of the rat head. With this model, we determined that the main pathway of pressure transmission to the brain was through the skull and not through the snout; however, the snout plays a secondary role in diffracting the incoming blast wave towards the skull. PMID:22620716

  12. Accurate quantum chemical calculations

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

  13. A robust and accurate numerical method for transcritical turbulent flows at supercritical pressure with an arbitrary equation of state

    NASA Astrophysics Data System (ADS)

    Kawai, Soshi; Terashima, Hiroshi; Negishi, Hideyo

    2015-11-01

    This paper addresses issues in high-fidelity numerical simulations of transcritical turbulent flows at supercritical pressure. The proposed strategy builds on a tabulated look-up table method based on REFPROP database for an accurate estimation of non-linear behaviors of thermodynamic and fluid transport properties at the transcritical conditions. Based on the look-up table method we propose a numerical method that satisfies high-order spatial accuracy, spurious-oscillation-free property, and capability of capturing the abrupt variation in thermodynamic properties across the transcritical contact surface. The method introduces artificial mass diffusivity to the continuity and momentum equations in a physically-consistent manner in order to capture the steep transcritical thermodynamic variations robustly while maintaining spurious-oscillation-free property in the velocity field. The pressure evolution equation is derived from the full compressible Navier-Stokes equations and solved instead of solving the total energy equation to achieve the spurious pressure oscillation free property with an arbitrary equation of state including the present look-up table method. Flow problems with and without physical diffusion are employed for the numerical tests to validate the robustness, accuracy, and consistency of the proposed approach.

  14. Computational complexity for the two-point block method

    NASA Astrophysics Data System (ADS)

    See, Phang Pei; Majid, Zanariah Abdul

    2014-12-01

    In this paper, we discussed and compared the computational complexity for two-point block method and one-point method of Adams type. The computational complexity for both methods is determined based on the number of arithmetic operations performed and expressed in O(n). These two methods will be used to solve two-point second order boundary value problem directly and implemented using variable step size strategy adapted with the multiple shooting technique via three-step iterative method. Two numerical examples will be tested. The results show that the computational complexity of these methods is reliable to estimate the cost of these methods in term of the execution time. We conclude that the two-point block method has better computational performance compare to the one-point method as the total number of steps is larger.

  15. A feasibility study of UHPLC-HRMS accurate-mass screening methods for multiclass testing of organic contaminants in food.

    PubMed

    Pérez-Ortega, Patricia; Lara-Ortega, Felipe J; García-Reyes, Juan F; Gilbert-López, Bienvenida; Trojanowicz, Marek; Molina-Díaz, Antonio

    2016-11-01

    The feasibility of accurate-mass multi-residue screening methods using liquid chromatography high-resolution mass spectrometry (UHPLC-HRMS) using time-of-flight mass spectrometry has been evaluated, including over 625 multiclass food contaminants as case study. Aspects such as the selectivity and confirmation capability provided by HRMS with different acquisition modes (full-scan or full-scan combined with collision induced dissociation (CID) with no precursor ion isolation), and chromatographic separation along with main limitations such as sensitivity or automated data processing have been examined. Compound identification was accomplished with retention time matching and accurate mass measurements of the targeted ions for each analyte (mainly (de)protonated molecules). Compounds with the same nominal mass (isobaric species) were very frequent due to the large number of compounds included. Although 76% of database compounds were involved in isobaric groups, they were resolved in most cases (99% of these isobaric species were distinguished by retention time, resolving power, isotopic profile or fragment ions). Only three pairs could not be resolved with these tools. In-source CID fragmentation was evaluated in depth, although the results obtained in terms of information provided were not as thorough as those obtained using fragmentation experiments without precursor ion isolation (all ion mode). The latter acquisition mode was found to be the best suited for this type of large-scale screening method instead of classic product ion scan, as provided excellent fragmentation information for confirmatory purposes for an unlimited number of compounds. Leaving aside the sample treatment limitations, the main weaknesses noticed are basically the relatively low sensitivity for compounds which does not map well against electrospray ionization and also quantitation issues such as those produced by signal suppression due to either matrix effects from coeluting matrix or from

  16. A feasibility study of UHPLC-HRMS accurate-mass screening methods for multiclass testing of organic contaminants in food.

    PubMed

    Pérez-Ortega, Patricia; Lara-Ortega, Felipe J; García-Reyes, Juan F; Gilbert-López, Bienvenida; Trojanowicz, Marek; Molina-Díaz, Antonio

    2016-11-01

    The feasibility of accurate-mass multi-residue screening methods using liquid chromatography high-resolution mass spectrometry (UHPLC-HRMS) using time-of-flight mass spectrometry has been evaluated, including over 625 multiclass food contaminants as case study. Aspects such as the selectivity and confirmation capability provided by HRMS with different acquisition modes (full-scan or full-scan combined with collision induced dissociation (CID) with no precursor ion isolation), and chromatographic separation along with main limitations such as sensitivity or automated data processing have been examined. Compound identification was accomplished with retention time matching and accurate mass measurements of the targeted ions for each analyte (mainly (de)protonated molecules). Compounds with the same nominal mass (isobaric species) were very frequent due to the large number of compounds included. Although 76% of database compounds were involved in isobaric groups, they were resolved in most cases (99% of these isobaric species were distinguished by retention time, resolving power, isotopic profile or fragment ions). Only three pairs could not be resolved with these tools. In-source CID fragmentation was evaluated in depth, although the results obtained in terms of information provided were not as thorough as those obtained using fragmentation experiments without precursor ion isolation (all ion mode). The latter acquisition mode was found to be the best suited for this type of large-scale screening method instead of classic product ion scan, as provided excellent fragmentation information for confirmatory purposes for an unlimited number of compounds. Leaving aside the sample treatment limitations, the main weaknesses noticed are basically the relatively low sensitivity for compounds which does not map well against electrospray ionization and also quantitation issues such as those produced by signal suppression due to either matrix effects from coeluting matrix or from

  17. A computer-aided method for postproduction tuning of HTS filters

    NASA Astrophysics Data System (ADS)

    Zuo, Tao; Fang, Lan; Yan, Shaolin; Zhao, Xinjie; Zhou, Tiege; You, Shitou; Ma, Weigang; Yue, Hongwei; Xie, Qinglian

    2007-12-01

    The empirical tuning of high temperature superconducting (HTS) filters is usually time-consuming and expensive. A computer-aided tuning method is presented in this paper. By means of optimization, the method diagnoses detuning of individual resonators quantitatively in the tuning process, and then by using neural network models the method is able to give the operator a decision on how much the corresponding tuning screws should be tuned. So, compared with the empirical tuning method, this method can be used to tune the HTS filters accurately with less time and cost.

  18. An experimental unification of reservoir computing methods.

    PubMed

    Verstraeten, D; Schrauwen, B; D'Haene, M; Stroobandt, D

    2007-04-01

    Three different uses of a recurrent neural network (RNN) as a reservoir that is not trained but instead read out by a simple external classification layer have been described in the literature: Liquid State Machines (LSMs), Echo State Networks (ESNs) and the Backpropagation Decorrelation (BPDC) learning rule. Individual descriptions of these techniques exist, but a overview is still lacking. Here, we present a series of experimental results that compares all three implementations, and draw conclusions about the relation between a broad range of reservoir parameters and network dynamics, memory, node complexity and performance on a variety of benchmark tests with different characteristics. Next, we introduce a new measure for the reservoir dynamics based on Lyapunov exponents. Unlike previous measures in the literature, this measure is dependent on the dynamics of the reservoir in response to the inputs, and in the cases we tried, it indicates an optimal value for the global scaling of the weight matrix, irrespective of the standard measures. We also describe the Reservoir Computing Toolbox that was used for these experiments, which implements all the types of Reservoir Computing and allows the easy simulation of a wide range of reservoir topologies for a number of benchmarks.

  19. Noncontrast computed tomography can predict the outcome of shockwave lithotripsy via accurate stone measurement and abdominal fat distribution determination.

    PubMed

    Geng, Jiun-Hung; Tu, Hung-Pin; Shih, Paul Ming-Chen; Shen, Jung-Tsung; Jang, Mei-Yu; Wu, Wen-Jen; Li, Ching-Chia; Chou, Yii-Her; Juan, Yung-Shun

    2015-01-01

    Urolithiasis is a common disease of the urinary system. Extracorporeal shockwave lithotripsy (SWL) has become one of the standard treatments for renal and ureteral stones; however, the success rates range widely and failure of stone disintegration may cause additional outlay, alternative procedures, and even complications. We used the data available from noncontrast abdominal computed tomography (NCCT) to evaluate the impact of stone parameters and abdominal fat distribution on calculus-free rates following SWL. We retrospectively reviewed 328 patients who had urinary stones and had undergone SWL from August 2012 to August 2013. All of them received pre-SWL NCCT; 1 month after SWL, radiography was arranged to evaluate the condition of the fragments. These patients were classified into stone-free group and residual stone group. Unenhanced computed tomography variables, including stone attenuation, abdominal fat area, and skin-to-stone distance (SSD) were analyzed. In all, 197 (60%) were classified as stone-free and 132 (40%) as having residual stone. The mean ages were 49.35 ± 13.22 years and 55.32 ± 13.52 years, respectively. On univariate analysis, age, stone size, stone surface area, stone attenuation, SSD, total fat area (TFA), abdominal circumference, serum creatinine, and the severity of hydronephrosis revealed statistical significance between these two groups. From multivariate logistic regression analysis, the independent parameters impacting SWL outcomes were stone size, stone attenuation, TFA, and serum creatinine. [Adjusted odds ratios and (95% confidence intervals): 9.49 (3.72-24.20), 2.25 (1.22-4.14), 2.20 (1.10-4.40), and 2.89 (1.35-6.21) respectively, all p < 0.05]. In the present study, stone size, stone attenuation, TFA and serum creatinine were four independent predictors for stone-free rates after SWL. These findings suggest that pretreatment NCCT may predict the outcomes after SWL. Consequently, we can use these predictors for selecting

  20. Structural Analysis Using Computer Based Methods

    NASA Technical Reports Server (NTRS)

    Dietz, Matthew R.

    2013-01-01

    The stiffness of a flex hose that will be used in the umbilical arms of the Space Launch Systems mobile launcher needed to be determined in order to properly qualify ground umbilical plate behavior during vehicle separation post T-0. This data is also necessary to properly size and design the motors used to retract the umbilical arms. Therefore an experiment was created to determine the stiffness of the hose. Before the test apparatus for the experiment could be built, the structure had to be analyzed to ensure it would not fail under given loading conditions. The design model was imported into the analysis software and optimized to decrease runtime while still providing accurate restlts and allow for seamless meshing. Areas exceeding the allowable stresses in the structure were located and modified before submitting the design for fabrication. In addition, a mock up of a deep space habitat and the support frame was designed and needed to be analyzed for structural integrity under different loading conditions. The load cases were provided by the customer and were applied to the structure after optimizing the geometry. Once again, weak points in the structure were located and recommended design changes were made to the customer and the process was repeated until the load conditions were met without exceeding the allowable stresses. After the stresses met the required factors of safety the designs were released for fabrication.

  1. Computational methods for aerodynamic design using numerical optimization

    NASA Technical Reports Server (NTRS)

    Peeters, M. F.

    1983-01-01

    Five methods to increase the computational efficiency of aerodynamic design using numerical optimization, by reducing the computer time required to perform gradient calculations, are examined. The most promising method consists of drastically reducing the size of the computational domain on which aerodynamic calculations are made during gradient calculations. Since a gradient calculation requires the solution of the flow about an airfoil whose geometry was slightly perturbed from a base airfoil, the flow about the base airfoil is used to determine boundary conditions on the reduced computational domain. This method worked well in subcritical flow.

  2. Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. Part I: Accurate Thermochemistry and Barrier Heights

    SciTech Connect

    Alecu, I. M.; Truhlar, D. G.

    2011-04-07

    The reactions of CH3OH with the HO2 and CH3 radicals are important in the combustion of methanol and are prototypes for reactions of heavier alcohols in biofuels. The reaction energies and barrier heights for these reaction systems are computed with CCSD(T) theory extrapolated to the complete basis set limit using correlation-consistent basis sets, both augmented and unaugmented, and further refined by including a fully coupled treatment of the connected triple excitations, a second-order perturbative treatment of quadruple excitations (by CCSDT(2)Q), core–valence corrections, and scalar relativistic effects. It is shown that the M08-HX and M08-SO hybrid meta-GGA density functionals can achieve sub-kcal mol-1 agreement with the high-level ab initio results, identifying these functionals as important potential candidates for direct dynamics studies on the rates of these and homologous reaction systems.

  3. An efficient and accurate technique to compute the absorption, emission, and transmission of radiation by the Martian atmosphere

    NASA Technical Reports Server (NTRS)

    Lindner, Bernhard Lee; Ackerman, Thomas P.; Pollack, James B.

    1990-01-01

    CO2 comprises 95 pct. of the composition of the Martian atmosphere. However, the Martian atmosphere also has a high aerosol content. Dust particles vary from less than 0.2 to greater than 3.0. CO2 is an active absorber and emitter in near IR and IR wavelengths; the near IR absorption bands of CO2 provide significant heating of the atmosphere, and the 15 micron band provides rapid cooling. Including both CO2 and aerosol radiative transfer simultaneously in a model is difficult. Aerosol radiative transfer requires a multiple scattering code, while CO2 radiative transfer must deal with complex wavelength structure. As an alternative to the pure atmosphere treatment in most models which causes inaccuracies, a treatment was developed called the exponential sum or k distribution approximation. The chief advantage of the exponential sum approach is that the integration over k space of f(k) can be computed more quickly than the integration of k sub upsilon over frequency. The exponential sum approach is superior to the photon path distribution and emissivity techniques for dusty conditions. This study was the first application of the exponential sum approach to Martian conditions.

  4. Staging of osteonecrosis of the jaw requires computed tomography for accurate definition of the extent of bony disease.

    PubMed

    Bedogni, Alberto; Fedele, Stefano; Bedogni, Giorgio; Scoletta, Matteo; Favia, Gianfranco; Colella, Giuseppe; Agrillo, Alessandro; Bettini, Giordana; Di Fede, Olga; Oteri, Giacomo; Fusco, Vittorio; Gabriele, Mario; Ottolenghi, Livia; Valsecchi, Stefano; Porter, Stephen; Petruzzi, Massimo; Arduino, Paolo; D'Amato, Salvatore; Ungari, Claudio; Fung Polly, Pok-Lam; Saia, Giorgia; Campisi, Giuseppina

    2014-09-01

    Management of osteonecrosis of the jaw associated with antiresorptive agents is challenging, and outcomes are unpredictable. The severity of disease is the main guide to management, and can help to predict prognosis. Most available staging systems for osteonecrosis, including the widely-used American Association of Oral and Maxillofacial Surgeons (AAOMS) system, classify severity on the basis of clinical and radiographic findings. However, clinical inspection and radiography are limited in their ability to identify the extent of necrotic bone disease compared with computed tomography (CT). We have organised a large multicentre retrospective study (known as MISSION) to investigate the agreement between the AAOMS staging system and the extent of osteonecrosis of the jaw (focal compared with diffuse involvement of bone) as detected on CT. We studied 799 patients with detailed clinical phenotyping who had CT images taken. Features of diffuse bone disease were identified on CT within all AAOMS stages (20%, 8%, 48%, and 24% of patients in stages 0, 1, 2, and 3, respectively). Of the patients classified as stage 0, 110/192 (57%) had diffuse disease on CT, and about 1 in 3 with CT evidence of diffuse bone disease was misclassified by the AAOMS system as having stages 0 and 1 osteonecrosis. In addition, more than a third of patients with AAOMS stage 2 (142/405, 35%) had focal bone disease on CT. We conclude that the AAOMS staging system does not correctly identify the extent of bony disease in patients with osteonecrosis of the jaw.

  5. A hybrid stochastic-deterministic computational model accurately describes spatial dynamics and virus diffusion in HIV-1 growth competition assay.

    PubMed

    Immonen, Taina; Gibson, Richard; Leitner, Thomas; Miller, Melanie A; Arts, Eric J; Somersalo, Erkki; Calvetti, Daniela

    2012-11-01

    We present a new hybrid stochastic-deterministic, spatially distributed computational model to simulate growth competition assays on a relatively immobile monolayer of peripheral blood mononuclear cells (PBMCs), commonly used for determining ex vivo fitness of human immunodeficiency virus type-1 (HIV-1). The novel features of our approach include incorporation of viral diffusion through a deterministic diffusion model while simulating cellular dynamics via a stochastic Markov chain model. The model accounts for multiple infections of target cells, CD4-downregulation, and the delay between the infection of a cell and the production of new virus particles. The minimum threshold level of infection induced by a virus inoculum is determined via a series of dilution experiments, and is used to determine the probability of infection of a susceptible cell as a function of local virus density. We illustrate how this model can be used for estimating the distribution of cells infected by either a single virus type or two competing viruses. Our model captures experimentally observed variation in the fitness difference between two virus strains, and suggests a way to minimize variation and dual infection in experiments.

  6. Development and evaluation of a liquid chromatography-mass spectrometry method for rapid, accurate quantitation of malondialdehyde in human plasma.

    PubMed

    Sobsey, Constance A; Han, Jun; Lin, Karen; Swardfager, Walter; Levitt, Anthony; Borchers, Christoph H

    2016-09-01

    Malondialdhyde (MDA) is a commonly used marker of lipid peroxidation in oxidative stress. To provide a sensitive analytical method that is compatible with high throughput, we developed a multiple reaction monitoring-mass spectrometry (MRM-MS) approach using 3-nitrophenylhydrazine chemical derivatization, isotope-labeling, and liquid chromatography (LC) with electrospray ionization (ESI)-tandem mass spectrometry assay to accurately quantify MDA in human plasma. A stable isotope-labeled internal standard was used to compensate for ESI matrix effects. The assay is linear (R(2)=0.9999) over a 20,000-fold concentration range with a lower limit of quantitation of 30fmol (on-column). Intra- and inter-run coefficients of variation (CVs) were <2% and ∼10% respectively. The derivative was stable for >36h at 5°C. Standards spiked into plasma had recoveries of 92-98%. When compared to a common LC-UV method, the LC-MS method found near-identical MDA concentrations. A pilot project to quantify MDA in patient plasma samples (n=26) in a study of major depressive disorder with winter-type seasonal pattern (MDD-s) confirmed known associations between MDA concentrations and obesity (p<0.02). The LC-MS method provides high sensitivity and high reproducibility for quantifying MDA in human plasma. The simple sample preparation and rapid analysis time (5x faster than LC-UV) offers high throughput for large-scale clinical applications. PMID:27437618

  7. Ion chromatography as highly suitable method for rapid and accurate determination of antibiotic fosfomycin in pharmaceutical wastewater.

    PubMed

    Zeng, Ping; Xie, Xiaolin; Song, Yonghui; Liu, Ruixia; Zhu, Chaowei; Galarneau, Anne; Pic, Jean-Stéphane

    2014-01-01

    A rapid and accurate ion chromatography (IC) method (limit of detection as low as 0.06 mg L(-1)) for fosfomycin concentration determination in pharmaceutical industrial wastewater was developed. This method was compared with the performance of high performance liquid chromatography determination (with a high detection limit of 96.0 mg L(-1)) and ultraviolet spectrometry after reacting with alizarin (difficult to perform in colored solutions). The accuracy of the IC method was established in the linear range of 1.0-15.0 mg L(-1) and a linear correlation was found with a correlation coefficient of 0.9998. The recoveries of fosfomycin from industrial pharmaceutical wastewater at spiking concentrations of 2.0, 5.0 and 8.0 mg L(-1) ranged from 81.91 to 94.74%, with a relative standard deviation (RSD) from 1 to 4%. The recoveries of effluent from a sequencing batch reactor treated fosfomycin with activated sludge at spiking concentrations of 5.0, 8.0, 10.0 mg L(-1) ranging from 98.25 to 99.91%, with a RSD from 1 to 2%. The developed IC procedure provided a rapid, reliable and sensitive method for the determination of fosfomycin concentration in industrial pharmaceutical wastewater and samples containing complex components.

  8. 12 CFR 227.25 - Unfair balance computation method.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... under 12 CFR 226.12 or 12 CFR 226.13; or (2) Adjustments to finance charges as a result of the return of... 12 Banks and Banking 3 2010-01-01 2010-01-01 false Unfair balance computation method. 227.25... Practices Rule § 227.25 Unfair balance computation method. (a) General rule. Except as provided in...

  9. Overview of computational structural methods for modern military aircraft

    NASA Technical Reports Server (NTRS)

    Kudva, J. N.

    1992-01-01

    Computational structural methods are essential for designing modern military aircraft. This briefing deals with computational structural methods (CSM) currently used. First a brief summary of modern day aircraft structural design procedures is presented. Following this, several ongoing CSM related projects at Northrop are discussed. Finally, shortcomings in this area, future requirements, and summary remarks are given.

  10. Domain identification in impedance computed tomography by spline collocation method

    NASA Technical Reports Server (NTRS)

    Kojima, Fumio

    1990-01-01

    A method for estimating an unknown domain in elliptic boundary value problems is considered. The problem is formulated as an inverse problem of integral equations of the second kind. A computational method is developed using a splice collocation scheme. The results can be applied to the inverse problem of impedance computed tomography (ICT) for image reconstruction.

  11. The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites.

    PubMed

    Cao, Zhen; Voth, Gregory A

    2015-12-28

    It is essential to be able to systematically construct coarse-grained (CG) models that can efficiently and accurately reproduce key properties of higher-resolution models such as all-atom. To fulfill this goal, a mapping operator is needed to transform the higher-resolution configuration to a CG configuration. Certain mapping operators, however, may lose information related to the underlying electrostatic properties. In this paper, a new mapping operator based on the centers of charge of CG sites is proposed to address this issue. Four example systems are chosen to demonstrate this concept. Within the multiscale coarse-graining framework, CG models that use this mapping operator are found to better reproduce the structural correlations of atomistic models. The present work also demonstrates the flexibility of the mapping operator and the robustness of the force matching method. For instance, important functional groups can be isolated and emphasized in the CG model. PMID:26723601

  12. Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.

    PubMed

    Śmiga, Szymon; Della Sala, Fabio; Buksztel, Adam; Grabowski, Ireneusz; Fabiano, Eduardo

    2016-08-15

    One important property of Kohn-Sham (KS) density functional theory is the exact equality of the energy of the highest occupied KS orbital (HOMO) with the negative ionization potential of the system. This exact feature is out of reach for standard density-dependent semilocal functionals. Conversely, accurate results can be obtained using orbital-dependent functionals in the optimized effective potential (OEP) approach. In this article, we investigate the performance, in this context, of some advanced OEP methods, with special emphasis on the recently proposed scaled-opposite-spin OEP functional. Moreover, we analyze the impact of the so-called HOMO condition on the final quality of the HOMO energy. Results are compared to reference data obtained at the CCSD(T) level of theory. © 2016 Wiley Periodicals, Inc.

  13. The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites

    SciTech Connect

    Cao, Zhen; Voth, Gregory A.

    2015-12-28

    It is essential to be able to systematically construct coarse-grained (CG) models that can efficiently and accurately reproduce key properties of higher-resolution models such as all-atom. To fulfill this goal, a mapping operator is needed to transform the higher-resolution configuration to a CG configuration. Certain mapping operators, however, may lose information related to the underlying electrostatic properties. In this paper, a new mapping operator based on the centers of charge of CG sites is proposed to address this issue. Four example systems are chosen to demonstrate this concept. Within the multiscale coarse-graining framework, CG models that use this mapping operator are found to better reproduce the structural correlations of atomistic models. The present work also demonstrates the flexibility of the mapping operator and the robustness of the force matching method. For instance, important functional groups can be isolated and emphasized in the CG model.

  14. Lattice gas methods for computational aeroacoustics

    NASA Technical Reports Server (NTRS)

    Sparrow, Victor W.

    1995-01-01

    This paper presents the lattice gas solution to the category 1 problems of the ICASE/LaRC Workshop on Benchmark Problems in Computational Aeroacoustics. The first and second problems were solved for Delta t = Delta x = 1, and additionally the second problem was solved for Delta t = 1/4 and Delta x = 1/2. The results are striking: even for these large time and space grids the lattice gas numerical solutions are almost indistinguishable from the analytical solutions. A simple bug in the Mathematica code was found in the solutions submitted for comparison, and the comparison plots shown at the end of this volume show the bug. An Appendix to the present paper shows an example lattice gas solution with and without the bug.

  15. Do inverse ecosystem models accurately reconstruct plankton trophic flows? Comparing two solution methods using field data from the California Current

    NASA Astrophysics Data System (ADS)

    Stukel, Michael R.; Landry, Michael R.; Ohman, Mark D.; Goericke, Ralf; Samo, Ty; Benitez-Nelson, Claudia R.

    2012-03-01

    Despite the increasing use of linear inverse modeling techniques to elucidate fluxes in undersampled marine ecosystems, the accuracy with which they estimate food web flows has not been resolved. New Markov Chain Monte Carlo (MCMC) solution methods have also called into question the biases of the commonly used L2 minimum norm (L 2MN) solution technique. Here, we test the abilities of MCMC and L 2MN methods to recover field-measured ecosystem rates that are sequentially excluded from the model input. For data, we use experimental measurements from process cruises of the California Current Ecosystem (CCE-LTER) Program that include rate estimates of phytoplankton and bacterial production, micro- and mesozooplankton grazing, and carbon export from eight study sites varying from rich coastal upwelling to offshore oligotrophic conditions. Both the MCMC and L 2MN methods predicted well-constrained rates of protozoan and mesozooplankton grazing with reasonable accuracy, but the MCMC method overestimated primary production. The MCMC method more accurately predicted the poorly constrained rate of vertical carbon export than the L 2MN method, which consistently overestimated export. Results involving DOC and bacterial production were equivocal. Overall, when primary production is provided as model input, the MCMC method gives a robust depiction of ecosystem processes. Uncertainty in inverse ecosystem models is large and arises primarily from solution under-determinacy. We thus suggest that experimental programs focusing on food web fluxes expand the range of experimental measurements to include the nature and fate of detrital pools, which play large roles in the model.

  16. The Cambridge Face Tracker: Accurate, Low Cost Measurement of Head Posture Using Computer Vision and Face Recognition Software

    PubMed Central

    Thomas, Peter B. M.; Baltrušaitis, Tadas; Robinson, Peter; Vivian, Anthony J.

    2016-01-01

    Purpose We validate a video-based method of head posture measurement. Methods The Cambridge Face Tracker uses neural networks (constrained local neural fields) to recognize facial features in video. The relative position of these facial features is used to calculate head posture. First, we assess the accuracy of this approach against videos in three research databases where each frame is tagged with a precisely measured head posture. Second, we compare our method to a commercially available mechanical device, the Cervical Range of Motion device: four subjects each adopted 43 distinct head postures that were measured using both methods. Results The Cambridge Face Tracker achieved confident facial recognition in 92% of the approximately 38,000 frames of video from the three databases. The respective mean error in absolute head posture was 3.34°, 3.86°, and 2.81°, with a median error of 1.97°, 2.16°, and 1.96°. The accuracy decreased with more extreme head posture. Comparing The Cambridge Face Tracker to the Cervical Range of Motion Device gave correlation coefficients of 0.99 (P < 0.0001), 0.96 (P < 0.0001), and 0.99 (P < 0.0001) for yaw, pitch, and roll, respectively. Conclusions The Cambridge Face Tracker performs well under real-world conditions and within the range of normally-encountered head posture. It allows useful quantification of head posture in real time or from precaptured video. Its performance is similar to that of a clinically validated mechanical device. It has significant advantages over other approaches in that subjects do not need to wear any apparatus, and it requires only low cost, easy-to-setup consumer electronics. Translational Relevance Noncontact assessment of head posture allows more complete clinical assessment of patients, and could benefit surgical planning in future. PMID:27730008

  17. COMSAC: Computational Methods for Stability and Control. Part 1

    NASA Technical Reports Server (NTRS)

    Fremaux, C. Michael (Compiler); Hall, Robert M. (Compiler)

    2004-01-01

    Work on stability and control included the following reports:Introductory Remarks; Introduction to Computational Methods for Stability and Control (COMSAC); Stability & Control Challenges for COMSAC: a NASA Langley Perspective; Emerging CFD Capabilities and Outlook A NASA Langley Perspective; The Role for Computational Fluid Dynamics for Stability and Control:Is it Time?; Northrop Grumman Perspective on COMSAC; Boeing Integrated Defense Systems Perspective on COMSAC; Computational Methods in Stability and Control:WPAFB Perspective; Perspective: Raytheon Aircraft Company; A Greybeard's View of the State of Aerodynamic Prediction; Computational Methods for Stability and Control: A Perspective; Boeing TacAir Stability and Control Issues for Computational Fluid Dynamics; NAVAIR S&C Issues for CFD; An S&C Perspective on CFD; Issues, Challenges & Payoffs: A Boeing User s Perspective on CFD for S&C; and Stability and Control in Computational Simulations for Conceptual and Preliminary Design: the Past, Today, and Future?

  18. A Novel College Network Resource Management Method using Cloud Computing

    NASA Astrophysics Data System (ADS)

    Lin, Chen

    At present information construction of college mainly has construction of college networks and management information system; there are many problems during the process of information. Cloud computing is development of distributed processing, parallel processing and grid computing, which make data stored on the cloud, make software and services placed in the cloud and build on top of various standards and protocols, you can get it through all kinds of equipments. This article introduces cloud computing and function of cloud computing, then analyzes the exiting problems of college network resource management, the cloud computing technology and methods are applied in the construction of college information sharing platform.

  19. A stoichiometric calibration method for dual energy computed tomography.

    PubMed

    Bourque, Alexandra E; Carrier, Jean-François; Bouchard, Hugo

    2014-04-21

    The accuracy of radiotherapy dose calculation relies crucially on patient composition data. The computed tomography (CT) calibration methods based on the stoichiometric calibration of Schneider et al (1996 Phys. Med. Biol. 41 111-24) are the most reliable to determine electron density (ED) with commercial single energy CT scanners. Along with the recent developments in dual energy CT (DECT) commercial scanners, several methods were published to determine ED and the effective atomic number (EAN) for polyenergetic beams without the need for CT calibration curves. This paper intends to show that with a rigorous definition of the EAN, the stoichiometric calibration method can be successfully adapted to DECT with significant accuracy improvements with respect to the literature without the need for spectrum measurements or empirical beam hardening corrections. Using a theoretical framework of ICRP human tissue compositions and the XCOM photon cross sections database, the revised stoichiometric calibration method yields Hounsfield unit (HU) predictions within less than ±1.3 HU of the theoretical HU calculated from XCOM data averaged over the spectra used (e.g., 80 kVp, 100 kVp, 140 kVp and 140/Sn kVp). A fit of mean excitation energy (I-value) data as a function of EAN is provided in order to determine the ion stopping power of human tissues from ED-EAN measurements. Analysis of the calibration phantom measurements with the Siemens SOMATOM Definition Flash dual source CT scanner shows that the present formalism yields mean absolute errors of (0.3 ± 0.4)% and (1.6 ± 2.0)% on ED and EAN, respectively. For ion therapy, the mean absolute errors for calibrated I-values and proton stopping powers (216 MeV) are (4.1 ± 2.7)% and (0.5 ± 0.4)%, respectively. In all clinical situations studied, the uncertainties in ion ranges in water for therapeutic energies are found to be less than 1.3 mm, 0.7 mm and 0.5 mm for protons, helium and carbon ions respectively, using a

  20. Assessment of gene order computing methods for Alzheimer's disease

    PubMed Central

    2013-01-01

    Background Computational genomics of Alzheimer disease (AD), the most common form of senile dementia, is a nascent field in AD research. The field includes AD gene clustering by computing gene order which generates higher quality gene clustering patterns than most other clustering methods. However, there are few available gene order computing methods such as Genetic Algorithm (GA) and Ant Colony Optimization (ACO). Further, their performance in gene order computation using AD microarray data is not known. We thus set forth to evaluate the performances of current gene order computing methods with different distance formulas, and to identify additional features associated with gene order computation. Methods Using different distance formulas- Pearson distance and Euclidean distance, the squared Euclidean distance, and other conditions, gene orders were calculated by ACO and GA (including standard GA and improved GA) methods, respectively. The qualities of the gene orders were compared, and new features from the calculated gene orders were identified. Results Compared to the GA methods tested in this study, ACO fits the AD microarray data the best when calculating gene order. In addition, the following features were revealed: different distance formulas generated a different quality of gene order, and the commonly used Pearson distance was not the best distance formula when used with both GA and ACO methods for AD microarray data. Conclusion Compared with Pearson distance and Euclidean distance, the squared Euclidean distance generated the best quality gene order computed by GA and ACO methods. PMID:23369541

  1. Method for transferring data from an unsecured computer to a secured computer

    DOEpatents

    Nilsen, Curt A.

    1997-01-01

    A method is described for transferring data from an unsecured computer to a secured computer. The method includes transmitting the data and then receiving the data. Next, the data is retransmitted and rereceived. Then, it is determined if errors were introduced when the data was transmitted by the unsecured computer or received by the secured computer. Similarly, it is determined if errors were introduced when the data was retransmitted by the unsecured computer or rereceived by the secured computer. A warning signal is emitted from a warning device coupled to the secured computer if (i) an error was introduced when the data was transmitted or received, and (ii) an error was introduced when the data was retransmitted or rereceived.

  2. Determination of Baylisascaris schroederi infection in wild giant pandas by an accurate and sensitive PCR/CE-SSCP method.

    PubMed

    Zhang, Wenping; Yie, Shangmian; Yue, Bisong; Zhou, Jielong; An, Renxiong; Yang, Jiangdong; Chen, Wangli; Wang, Chengdong; Zhang, Liang; Shen, Fujun; Yang, Guangyou; Hou, Rong; Zhang, Zhihe

    2012-01-01

    It has been recognized that other than habitat loss, degradation and fragmentation, the infection of the roundworm Baylisascaris schroederi (B. schroederi) is one of the major causes of death in wild giant pandas. However, the prevalence and intensity of the parasite infection has been inconsistently reported through a method that uses sedimentation-floatation followed by a microscope examination. This method fails to accurately determine infection because there are many bamboo residues and/or few B. schroederi eggs in the examined fecal samples. In the present study, we adopted a method that uses PCR and capillary electrophoresis combined with a single-strand conformation polymorphism analysis (PCR/CE-SSCP) to detect B. schroederi infection in wild giant pandas at a nature reserve, and compared it to the traditional microscope approach. The PCR specifically amplified a single band of 279-bp from both fecal samples and positive controls, which was confirmed by sequence analysis to correspond to the mitochondrial COII gene of B. schroederi. Moreover, it was demonstrated that the amount of genomic DNA was linearly correlated with the peak area of the CE-SSCP analysis. Thus, our adopted method can reliably detect the infectious prevalence and intensity of B. schroederi in wild giant pandas. The prevalence of B. schroederi was found to be 54% in the 91 fecal samples examined, and 48% in the fecal samples of 31 identified individual giant pandas. Infectious intensities of the 91 fecal samples were detected to range from 2.8 to 959.2 units/gram, and from 4.8 to 959.2 units/gram in the fecal samples of the 31 identified giant pandas. For comparison, by using the traditional microscope method, the prevalence of B. schroederi was found to be only 33% in the 91 fecal samples, 32% in the fecal samples of the 31 identified giant pandas, and no reliable infectious intensity was observed. PMID:22911871

  3. Determination of Baylisascaris schroederi Infection in Wild Giant Pandas by an Accurate and Sensitive PCR/CE-SSCP Method

    PubMed Central

    Zhang, Wenping; Yie, Shangmian; Yue, Bisong; Zhou, Jielong; An, Renxiong; Yang, Jiangdong; Chen, Wangli; Wang, Chengdong; Zhang, Liang; Shen, Fujun; Yang, Guangyou; Hou, Rong; Zhang, Zhihe

    2012-01-01

    It has been recognized that other than habitat loss, degradation and fragmentation, the infection of the roundworm Baylisascaris schroederi (B. schroederi) is one of the major causes of death in wild giant pandas. However, the prevalence and intensity of the parasite infection has been inconsistently reported through a method that uses sedimentation-floatation followed by a microscope examination. This method fails to accurately determine infection because there are many bamboo residues and/or few B. schroederi eggs in the examined fecal samples. In the present study, we adopted a method that uses PCR and capillary electrophoresis combined with a single-strand conformation polymorphism analysis (PCR/CE-SSCP) to detect B. schroederi infection in wild giant pandas at a nature reserve, and compared it to the traditional microscope approach. The PCR specifically amplified a single band of 279-bp from both fecal samples and positive controls, which was confirmed by sequence analysis to correspond to the mitochondrial COII gene of B. schroederi. Moreover, it was demonstrated that the amount of genomic DNA was linearly correlated with the peak area of the CE-SSCP analysis. Thus, our adopted method can reliably detect the infectious prevalence and intensity of B. schroederi in wild giant pandas. The prevalence of B. schroederi was found to be 54% in the 91 fecal samples examined, and 48% in the fecal samples of 31 identified individual giant pandas. Infectious intensities of the 91 fecal samples were detected to range from 2.8 to 959.2 units/gram, and from 4.8 to 959.2 units/gram in the fecal samples of the 31 identified giant pandas. For comparison, by using the traditional microscope method, the prevalence of B. schroederi was found to be only 33% in the 91 fecal samples, 32% in the fecal samples of the 31 identified giant pandas, and no reliable infectious intensity was observed. PMID:22911871

  4. Determination of Baylisascaris schroederi infection in wild giant pandas by an accurate and sensitive PCR/CE-SSCP method.

    PubMed

    Zhang, Wenping; Yie, Shangmian; Yue, Bisong; Zhou, Jielong; An, Renxiong; Yang, Jiangdong; Chen, Wangli; Wang, Chengdong; Zhang, Liang; Shen, Fujun; Yang, Guangyou; Hou, Rong; Zhang, Zhihe

    2012-01-01

    It has been recognized that other than habitat loss, degradation and fragmentation, the infection of the roundworm Baylisascaris schroederi (B. schroederi) is one of the major causes of death in wild giant pandas. However, the prevalence and intensity of the parasite infection has been inconsistently reported through a method that uses sedimentation-floatation followed by a microscope examination. This method fails to accurately determine infection because there are many bamboo residues and/or few B. schroederi eggs in the examined fecal samples. In the present study, we adopted a method that uses PCR and capillary electrophoresis combined with a single-strand conformation polymorphism analysis (PCR/CE-SSCP) to detect B. schroederi infection in wild giant pandas at a nature reserve, and compared it to the traditional microscope approach. The PCR specifically amplified a single band of 279-bp from both fecal samples and positive controls, which was confirmed by sequence analysis to correspond to the mitochondrial COII gene of B. schroederi. Moreover, it was demonstrated that the amount of genomic DNA was linearly correlated with the peak area of the CE-SSCP analysis. Thus, our adopted method can reliably detect the infectious prevalence and intensity of B. schroederi in wild giant pandas. The prevalence of B. schroederi was found to be 54% in the 91 fecal samples examined, and 48% in the fecal samples of 31 identified individual giant pandas. Infectious intensities of the 91 fecal samples were detected to range from 2.8 to 959.2 units/gram, and from 4.8 to 959.2 units/gram in the fecal samples of the 31 identified giant pandas. For comparison, by using the traditional microscope method, the prevalence of B. schroederi was found to be only 33% in the 91 fecal samples, 32% in the fecal samples of the 31 identified giant pandas, and no reliable infectious intensity was observed.

  5. Graphene fluorescence switch-based cooperative amplification: a sensitive and accurate method to detection microRNA.

    PubMed

    Liu, Haiyun; Li, Lu; Wang, Qian; Duan, Lili; Tang, Bo

    2014-06-01

    MicroRNAs (miRNAs) play significant roles in a diverse range of biological progress and have been regarded as biomarkers and therapeutic targets in cancer treatment. Sensitive and accurate detection of miRNAs is crucial for better understanding their roles in cancer cells and further validating their function in clinical diagnosis. Here, we developed a stable, sensitive, and specific miRNAs detection method on the basis of cooperative amplification combining with the graphene oxide (GO) fluorescence switch-based circular exponential amplification and the multimolecules labeling of SYBR Green I (SG). First, the target miRNA is adsorbed on the surface of GO, which can protect the miRNA from enzyme digest. Next, the miRNA hybridizes with a partial hairpin probe and then acts as a primer to initiate a strand displacement reaction to form a complete duplex. Finally, under the action of nicking enzyme, universal DNA fragments are released and used as triggers to initiate next reaction cycle, constituting a new circular exponential amplification. In the proposed strategy, a small amount of target miRNA can be converted to a large number of stable DNA triggers, leading to a remarkable amplification for the target. Moreover, compared with labeling with a 1:1 stoichiometric ratio, multimolecules binding of intercalating dye SG to double-stranded DNA (dsDNA) can induce significant enhancement of fluorescence signal and further improve the detection sensitivity. The extraordinary fluorescence quenching of GO used here guarantees the high signal-to-noise ratio. Due to the protection for target miRNA by GO, the cooperative amplification, and low fluorescence background, sensitive and accurate detection of miRNAs has been achieved. The strategy proposed here will offer a new approach for reliable quantification of miRNAs in medical research and early clinical diagnostics. PMID:24823448

  6. Transonic Flow Computations Using Nonlinear Potential Methods

    NASA Technical Reports Server (NTRS)

    Holst, Terry L.; Kwak, Dochan (Technical Monitor)

    2000-01-01

    This presentation describes the state of transonic flow simulation using nonlinear potential methods for external aerodynamic applications. The presentation begins with a review of the various potential equation forms (with emphasis on the full potential equation) and includes a discussion of pertinent mathematical characteristics and all derivation assumptions. Impact of the derivation assumptions on simulation accuracy, especially with respect to shock wave capture, is discussed. Key characteristics of all numerical algorithm types used for solving nonlinear potential equations, including steady, unsteady, space marching, and design methods, are described. Both spatial discretization and iteration scheme characteristics are examined. Numerical results for various aerodynamic applications are included throughout the presentation to highlight key discussion points. The presentation ends with concluding remarks and recommendations for future work. Overall. nonlinear potential solvers are efficient, highly developed and routinely used in the aerodynamic design environment for cruise conditions. Published by Elsevier Science Ltd. All rights reserved.

  7. A comparison of skyshine computational methods.

    PubMed

    Hertel, Nolan E; Sweezy, Jeremy E; Shultis, J Kenneth; Warkentin, J Karl; Rose, Zachary J

    2005-01-01

    A variety of methods employing radiation transport and point-kernel codes have been used to model two skyshine problems. The first problem is a 1 MeV point source of photons on the surface of the earth inside a 2 m tall and 1 m radius silo having black walls. The skyshine radiation downfield from the point source was estimated with and without a 30-cm-thick concrete lid on the silo. The second benchmark problem is to estimate the skyshine radiation downfield from 12 cylindrical canisters emplaced in a low-level radioactive waste trench. The canisters are filled with ion-exchange resin with a representative radionuclide loading, largely 60Co, 134Cs and 137Cs. The solution methods include use of the MCNP code to solve the problem by directly employing variance reduction techniques, the single-scatter point kernel code GGG-GP, the QADMOD-GP point kernel code, the COHORT Monte Carlo code, the NAC International version of the SKYSHINE-III code, the KSU hybrid method and the associated KSU skyshine codes.

  8. A Simple and Accurate Method To Calculate Free Energy Profiles and Reaction Rates from Restrained Molecular Simulations of Diffusive Processes.

    PubMed

    Ovchinnikov, Victor; Nam, Kwangho; Karplus, Martin

    2016-08-25

    A method is developed to obtain simultaneously free energy profiles and diffusion constants from restrained molecular simulations in diffusive systems. The method is based on low-order expansions of the free energy and diffusivity as functions of the reaction coordinate. These expansions lead to simple analytical relationships between simulation statistics and model parameters. The method is tested on 1D and 2D model systems; its accuracy is found to be comparable to or better than that of the existing alternatives, which are briefly discussed. An important aspect of the method is that the free energy is constructed by integrating its derivatives, which can be computed without need for overlapping sampling windows. The implementation of the method in any molecular simulation program that supports external umbrella potentials (e.g., CHARMM) requires modification of only a few lines of code. As a demonstration of its applicability to realistic biomolecular systems, the method is applied to model the α-helix ↔ β-sheet transition in a 16-residue peptide in implicit solvent, with the reaction coordinate provided by the string method. Possible modifications of the method are briefly discussed; they include generalization to multidimensional reaction coordinates [in the spirit of the model of Ermak and McCammon (Ermak, D. L.; McCammon, J. A. J. Chem. Phys. 1978, 69, 1352-1360)], a higher-order expansion of the free energy surface, applicability in nonequilibrium systems, and a simple test for Markovianity. In view of the small overhead of the method relative to standard umbrella sampling, we suggest its routine application in the cases where umbrella potential simulations are appropriate.

  9. Analytical and numerical methods; advanced computer concepts

    SciTech Connect

    Lax, P D

    1991-03-01

    This past year, two projects have been completed and a new is under way. First, in joint work with R. Kohn, we developed a numerical algorithm to study the blowup of solutions to equations with certain similarity transformations. In the second project, the adaptive mesh refinement code of Berger and Colella for shock hydrodynamic calculations has been parallelized and numerical studies using two different shared memory machines have been done. My current effort is towards the development of Cartesian mesh methods to solve pdes with complicated geometries. Most of the coming year will be spent on this project, which is joint work with Prof. Randy Leveque at the University of Washington in Seattle.

  10. A fast experimental beam hardening correction method for accurate bone mineral measurements in 3D μCT imaging system.

    PubMed

    Koubar, Khodor; Bekaert, Virgile; Brasse, David; Laquerriere, Patrice

    2015-06-01

    Bone mineral density plays an important role in the determination of bone strength and fracture risks. Consequently, it is very important to obtain accurate bone mineral density measurements. The microcomputerized tomography system provides 3D information about the architectural properties of bone. Quantitative analysis accuracy is decreased by the presence of artefacts in the reconstructed images, mainly due to beam hardening artefacts (such as cupping artefacts). In this paper, we introduced a new beam hardening correction method based on a postreconstruction technique performed with the use of off-line water and bone linearization curves experimentally calculated aiming to take into account the nonhomogeneity in the scanned animal. In order to evaluate the mass correction rate, calibration line has been carried out to convert the reconstructed linear attenuation coefficient into bone masses. The presented correction method was then applied on a multimaterial cylindrical phantom and on mouse skeleton images. Mass correction rate up to 18% between uncorrected and corrected images were obtained as well as a remarkable improvement of a calculated mouse femur mass has been noticed. Results were also compared to those obtained when using the simple water linearization technique which does not take into account the nonhomogeneity in the object.

  11. Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package

    NASA Astrophysics Data System (ADS)

    Deguchi, Daiki; Sato, Kazunori; Kino, Hiori; Kotani, Takao

    2016-05-01

    We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj package is numerically stable and more accurate than the previous versions, we can perform calculations easily without being bothered with tuning input parameters. Here we examine its ability to describe energy band properties, e.g., band-gap energy, eigenvalues at special points, and effective mass, for a variety of semiconductors and insulators. We treat C, Si, Ge, Sn, SiC (in 2H, 3C, and 4H structures), (Al, Ga, In) × (N, P, As, Sb), (Zn, Cd, Mg) × (O, S, Se, Te), SiO2, HfO2, ZrO2, SrTiO3, PbS, PbTe, MnO, NiO, and HgO. We propose that a hybrid QSGW method, where we mix 80% of QSGW and 20% of LDA, gives universally good agreement with experiments for these materials.

  12. Accurate diagnosis of myalgic encephalomyelitis and chronic fatigue syndrome based upon objective test methods for characteristic symptoms

    PubMed Central

    Twisk, Frank NM

    2015-01-01

    Although myalgic encephalomyelitis (ME) and chronic fatigue syndrome (CFS) are considered to be synonymous, the definitional criteria for ME and CFS define two distinct, partially overlapping, clinical entities. ME, whether defined by the original criteria or by the recently proposed criteria, is not equivalent to CFS, let alone a severe variant of incapacitating chronic fatigue. Distinctive features of ME are: muscle weakness and easy muscle fatigability, cognitive impairment, circulatory deficits, a marked variability of the symptoms in presence and severity, but above all, post-exertional “malaise”: a (delayed) prolonged aggravation of symptoms after a minor exertion. In contrast, CFS is primarily defined by (unexplained) chronic fatigue, which should be accompanied by four out of a list of 8 symptoms, e.g., headaches. Due to the subjective nature of several symptoms of ME and CFS, researchers and clinicians have questioned the physiological origin of these symptoms and qualified ME and CFS as functional somatic syndromes. However, various characteristic symptoms, e.g., post-exertional “malaise” and muscle weakness, can be assessed objectively using well-accepted methods, e.g., cardiopulmonary exercise tests and cognitive tests. The objective measures acquired by these methods should be used to accurately diagnose patients, to evaluate the severity and impact of the illness objectively and to assess the positive and negative effects of proposed therapies impartially. PMID:26140274

  13. Multiscale methods for computational RNA enzymology

    PubMed Central

    Panteva, Maria T.; Dissanayake, Thakshila; Chen, Haoyuan; Radak, Brian K.; Kuechler, Erich R.; Giambaşu, George M.; Lee, Tai-Sung; York, Darrin M.

    2016-01-01

    RNA catalysis is of fundamental importance to biology and yet remains ill-understood due to its complex nature. The multi-dimensional “problem space” of RNA catalysis includes both local and global conformational rearrangements, changes in the ion atmosphere around nucleic acids and metal ion binding, dependence on potentially correlated protonation states of key residues and bond breaking/forming in the chemical steps of the reaction. The goal of this article is to summarize and apply multiscale modeling methods in an effort to target the different parts of the RNA catalysis problem space while also addressing the limitations and pitfalls of these methods. Classical molecular dynamics (MD) simulations, reference interaction site model (RISM) calculations, constant pH molecular dynamics (CpHMD) simulations, Hamiltonian replica exchange molecular dynamics (HREMD) and quantum mechanical/molecular mechanical (QM/MM) simulations will be discussed in the context of the study of RNA backbone cleavage transesterification. This reaction is catalyzed by both RNA and protein enzymes, and here we examine the different mechanistic strategies taken by the hepatitis delta virus ribozyme (HDVr) and RNase A. PMID:25726472

  14. Spatial frequency sampling look-up table method for computer-generated hologram

    NASA Astrophysics Data System (ADS)

    Zhao, Kai; Huang, Yingqing; Jiang, Xiaoyu; Yan, Xingpeng

    2016-04-01

    A spatial frequency sampling look-up table method is proposed to generate a hologram. The three-dimensional (3-D) scene is sampled as several intensity images by computer rendering. Each object point on the rendered images has a defined spatial frequency. The basis terms for calculating fringe patterns are precomputed and stored in a table to improve the calculation speed. Both numerical simulations and optical experiments are performed. The results show that the proposed approach can easily realize color reconstructions of a 3-D scene with a low computation cost. The occlusion effects and depth information are all provided accurately.

  15. Computational Simulations and the Scientific Method

    NASA Technical Reports Server (NTRS)

    Kleb, Bil; Wood, Bill

    2005-01-01

    As scientific simulation software becomes more complicated, the scientific-software implementor's need for component tests from new model developers becomes more crucial. The community's ability to follow the basic premise of the Scientific Method requires independently repeatable experiments, and model innovators are in the best position to create these test fixtures. Scientific software developers also need to quickly judge the value of the new model, i.e., its cost-to-benefit ratio in terms of gains provided by the new model and implementation risks such as cost, time, and quality. This paper asks two questions. The first is whether other scientific software developers would find published component tests useful, and the second is whether model innovators think publishing test fixtures is a feasible approach.

  16. Computer systems and methods for visualizing data

    SciTech Connect

    Stolte, Chris; Hanrahan, Patrick

    2010-07-13

    A method for forming a visual plot using a hierarchical structure of a dataset. The dataset comprises a measure and a dimension. The dimension consists of a plurality of levels. The plurality of levels form a dimension hierarchy. The visual plot is constructed based on a specification. A first level from the plurality of levels is represented by a first component of the visual plot. A second level from the plurality of levels is represented by a second component of the visual plot. The dataset is queried to retrieve data in accordance with the specification. The data includes all or a portion of the dimension and all or a portion of the measure. The visual plot is populated with the retrieved data in accordance with the specification.

  17. Computer systems and methods for visualizing data

    DOEpatents

    Stolte, Chris; Hanrahan, Patrick

    2013-01-29

    A method for forming a visual plot using a hierarchical structure of a dataset. The dataset comprises a measure and a dimension. The dimension consists of a plurality of levels. The plurality of levels form a dimension hierarchy. The visual plot is constructed based on a specification. A first level from the plurality of levels is represented by a first component of the visual plot. A second level from the plurality of levels is represented by a second component of the visual plot. The dataset is queried to retrieve data in accordance with the specification. The data includes all or a portion of the dimension and all or a portion of the measure. The visual plot is populated with the retrieved data in accordance with the specification.

  18. Developing a multimodal biometric authentication system using soft computing methods.

    PubMed

    Malcangi, Mario

    2015-01-01

    Robust personal authentication is becoming ever more important in computer-based applications. Among a variety of methods, biometric offers several advantages, mainly in embedded system applications. Hard and soft multi-biometric, combined with hard and soft computing methods, can be applied to improve the personal authentication process and to generalize the applicability. This chapter describes the embedded implementation of a multi-biometric (voiceprint and fingerprint) multimodal identification system based on hard computing methods (DSP) for feature extraction and matching, an artificial neural network (ANN) for soft feature pattern matching, and a fuzzy logic engine (FLE) for data fusion and decision.

  19. Developing a multimodal biometric authentication system using soft computing methods.

    PubMed

    Malcangi, Mario

    2015-01-01

    Robust personal authentication is becoming ever more important in computer-based applications. Among a variety of methods, biometric offers several advantages, mainly in embedded system applications. Hard and soft multi-biometric, combined with hard and soft computing methods, can be applied to improve the personal authentication process and to generalize the applicability. This chapter describes the embedded implementation of a multi-biometric (voiceprint and fingerprint) multimodal identification system based on hard computing methods (DSP) for feature extraction and matching, an artificial neural network (ANN) for soft feature pattern matching, and a fuzzy logic engine (FLE) for data fusion and decision. PMID:25502384

  20. Customizing computational methods for visual analytics with big data.

    PubMed

    Choo, Jaegul; Park, Haesun

    2013-01-01

    The volume of available data has been growing exponentially, increasing data problem's complexity and obscurity. In response, visual analytics (VA) has gained attention, yet its solutions haven't scaled well for big data. Computational methods can improve VA's scalability by giving users compact, meaningful information about the input data. However, the significant computation time these methods require hinders real-time interactive visualization of big data. By addressing crucial discrepancies between these methods and VA regarding precision and convergence, researchers have proposed ways to customize them for VA. These approaches, which include low-precision computation and iteration-level interactive visualization, ensure real-time interactive VA for big data.