Boundary Approximation Methods for Sloving Elliptic Problems on Unbounded Domains

NASA Astrophysics Data System (ADS)

Li, Zi-Cai; Mathon, Rudolf

1990-08-01

Boundary approximation methods with partial solutions are presented for solving a complicated problem on an unbounded domain, with both a crack singularity and a corner singularity. Also an analysis of partial solutions near the singular points is provided. These methods are easy to apply, have good stability properties, and lead to highly accurate solutions. Hence, boundary approximation methods with partial solutions are recommended for the treatment of elliptic problems on unbounded domains provided that piecewise solution expansions, in particular, asymptotic solutions near the singularities and infinity, can be found.

Comparison of shock structure solutions using independent continuum and kinetic theory approaches

NASA Technical Reports Server (NTRS)

Fiscko, Kurt A.; Chapman, Dean R.

1988-01-01

A vehicle traversing the atmosphere will experience flight regimes at high altitudes in which the thickness of a hypersonic shock wave is not small compared to the shock standoff distance from the hard body. When this occurs, it is essential to compute accurate flow field solutions within the shock structure. In this paper, one-dimensional shock structure is investigated for various monatomic gases from Mach 1.4 to Mach 35. Kinetic theory solutions are computed using the Direct Simulation Monte Carlo method. Steady-state solutions of the Navier-Stokes equations and of a slightly truncated form of the Burnett equations are determined by relaxation to a steady state of the time-dependent continuum equations. Monte Carlo results are in excellent agreement with published experimental data and are used as bases of comparison for continuum solutions. For a Maxwellian gas, the truncated Burnett equations are shown to produce far more accurate solutions of shock structure than the Navier-Stokes equations.

Production of highly-enriched 134Ba for a reference material for isotope dilution mass spectrometry measurements

DOE PAGES

Horkley, J. J.; Carney, K. P.; Gantz, E. M.; ...

2015-03-17

Isotope dilution mass spectrometry (IDMS) is an analytical technique capable of providing accurate and precise quantitation of trace isotope abundance and assay providing measurement uncertainties below 1 %. To achieve these low uncertainties, the IDMS method ideally utilizes chemically pure “spike” solutions that consist of a single highly enriched isotope that is well-characterized relating to the abundance of companion isotopes and concentration in solution. To address a current demand for accurate 137Cs/137Ba ratio measurements for “age” determination of radioactive 137Cs sources, Idaho National Laboratory (INL) is producing enriched 134Ba isotopes that are tobe used for IDMS spikes to accurately determinemore » 137Ba accumulation from the decay of 137Cs. The final objective of this work it to provide a homogenous set of reference materials that the National Institute of Standards and Technology can certify as standard reference materials used for IDMS. The process that was developed at INL for the separation and isolation of Ba isotopes, chemical purification of the isotopes in solution, and the encapsulation of the materials will be described.« less

High order solution of Poisson problems with piecewise constant coefficients and interface jumps

NASA Astrophysics Data System (ADS)

Marques, Alexandre Noll; Nave, Jean-Christophe; Rosales, Rodolfo Ruben

2017-04-01

We present a fast and accurate algorithm to solve Poisson problems in complex geometries, using regular Cartesian grids. We consider a variety of configurations, including Poisson problems with interfaces across which the solution is discontinuous (of the type arising in multi-fluid flows). The algorithm is based on a combination of the Correction Function Method (CFM) and Boundary Integral Methods (BIM). Interface and boundary conditions can be treated in a fast and accurate manner using boundary integral equations, and the associated BIM. Unfortunately, BIM can be costly when the solution is needed everywhere in a grid, e.g. fluid flow problems. We use the CFM to circumvent this issue. The solution from the BIM is used to rewrite the problem as a series of Poisson problems in rectangular domains-which requires the BIM solution at interfaces/boundaries only. These Poisson problems involve discontinuities at interfaces, of the type that the CFM can handle. Hence we use the CFM to solve them (to high order of accuracy) with finite differences and a Fast Fourier Transform based fast Poisson solver. We present 2-D examples of the algorithm applied to Poisson problems involving complex geometries, including cases in which the solution is discontinuous. We show that the algorithm produces solutions that converge with either 3rd or 4th order of accuracy, depending on the type of boundary condition and solution discontinuity.

High resolution schemes and the entropy condition

NASA Technical Reports Server (NTRS)

Osher, S.; Chakravarthy, S.

1983-01-01

A systematic procedure for constructing semidiscrete, second order accurate, variation diminishing, five point band width, approximations to scalar conservation laws, is presented. These schemes are constructed to also satisfy a single discrete entropy inequality. Thus, in the convex flux case, convergence is proven to be the unique physically correct solution. For hyperbolic systems of conservation laws, this construction is used formally to extend the first author's first order accurate scheme, and show (under some minor technical hypotheses) that limit solutions satisfy an entropy inequality. Results concerning discrete shocks, a maximum principle, and maximal order of accuracy are obtained. Numerical applications are also presented.

A Novel WA-BPM Based on the Generalized Multistep Scheme in the Propagation Direction in the Waveguide

NASA Astrophysics Data System (ADS)

Ji, Yang; Chen, Hong; Tang, Hongwu

2017-06-01

A highly accurate wide-angle scheme, based on the generalized mutistep scheme in the propagation direction, is developed for the finite difference beam propagation method (FD-BPM). Comparing with the previously presented method, the simulation shows that our method results in a more accurate solution, and the step size can be much larger

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.

Quantum mechanical study of solvent effects in a prototype S{sub N}2 reaction in solution: Cl{sup −} attack on CH{sub 3}Cl

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

Kuechler, Erich R.; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431; York, Darrin M., E-mail: york@biomaps.rutgers.edu

2014-02-07

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype S{sub N}2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resultingmore » free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.« less

Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.; York, Darrin M.

2014-02-01

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.

PubMed

Kuechler, Erich R; York, Darrin M

2014-02-07

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

High accuracy-nationwide differential global positioning system test and analysis : phase II report

DOT National Transportation Integrated Search

2005-07-01

The High Accuracy-Nationwide Differential Global Positioning System (HA-NDGPS) program focused on the development of compression and broadcast techniques to provide users over a large area wit very accurate radio navigation solutions. The goal was ac...

High Order Schemes in Bats-R-US for Faster and More Accurate Predictions

NASA Astrophysics Data System (ADS)

Chen, Y.; Toth, G.; Gombosi, T. I.

2014-12-01

BATS-R-US is a widely used global magnetohydrodynamics model that originally employed second order accurate TVD schemes combined with block based Adaptive Mesh Refinement (AMR) to achieve high resolution in the regions of interest. In the last years we have implemented fifth order accurate finite difference schemes CWENO5 and MP5 for uniform Cartesian grids. Now the high order schemes have been extended to generalized coordinates, including spherical grids and also to the non-uniform AMR grids including dynamic regridding. We present numerical tests that verify the preservation of free-stream solution and high-order accuracy as well as robust oscillation-free behavior near discontinuities. We apply the new high order accurate schemes to both heliospheric and magnetospheric simulations and show that it is robust and can achieve the same accuracy as the second order scheme with much less computational resources. This is especially important for space weather prediction that requires faster than real time code execution.

An optimization-based approach for high-order accurate discretization of conservation laws with discontinuous solutions

NASA Astrophysics Data System (ADS)

Zahr, M. J.; Persson, P.-O.

2018-07-01

This work introduces a novel discontinuity-tracking framework for resolving discontinuous solutions of conservation laws with high-order numerical discretizations that support inter-element solution discontinuities, such as discontinuous Galerkin or finite volume methods. The proposed method aims to align inter-element boundaries with discontinuities in the solution by deforming the computational mesh. A discontinuity-aligned mesh ensures the discontinuity is represented through inter-element jumps while smooth basis functions interior to elements are only used to approximate smooth regions of the solution, thereby avoiding Gibbs' phenomena that create well-known stability issues. Therefore, very coarse high-order discretizations accurately resolve the piecewise smooth solution throughout the domain, provided the discontinuity is tracked. Central to the proposed discontinuity-tracking framework is a discrete PDE-constrained optimization formulation that simultaneously aligns the computational mesh with discontinuities in the solution and solves the discretized conservation law on this mesh. The optimization objective is taken as a combination of the deviation of the finite-dimensional solution from its element-wise average and a mesh distortion metric to simultaneously penalize Gibbs' phenomena and distorted meshes. It will be shown that our objective function satisfies two critical properties that are required for this discontinuity-tracking framework to be practical: (1) possesses a local minima at a discontinuity-aligned mesh and (2) decreases monotonically to this minimum in a neighborhood of radius approximately h / 2, whereas other popular discontinuity indicators fail to satisfy the latter. Another important contribution of this work is the observation that traditional reduced space PDE-constrained optimization solvers that repeatedly solve the conservation law at various mesh configurations are not viable in this context since severe overshoot and undershoot in the solution, i.e., Gibbs' phenomena, may make it impossible to solve the discrete conservation law on non-aligned meshes. Therefore, we advocate a gradient-based, full space solver where the mesh and conservation law solution converge to their optimal values simultaneously and therefore never require the solution of the discrete conservation law on a non-aligned mesh. The merit of the proposed method is demonstrated on a number of one- and two-dimensional model problems including the L2 projection of discontinuous functions, Burgers' equation with a discontinuous source term, transonic flow through a nozzle, and supersonic flow around a bluff body. We demonstrate optimal O (h p + 1) convergence rates in the L1 norm for up to polynomial order p = 6 and show that accurate solutions can be obtained on extremely coarse meshes.

Methods for predicting properties and tailoring salt solutions for industrial processes

NASA Technical Reports Server (NTRS)

Ally, Moonis R.

1993-01-01

An algorithm developed at Oak Ridge National Laboratory accurately and quickly predicts thermodynamic properties of concentrated aqueous salt solutions. This algorithm is much simpler and much faster than other modeling schemes and is unique because it can predict solution behavior at very high concentrations and under varying conditions. Typical industrial applications of this algorithm would be in manufacture of inorganic chemicals by crystallization, thermal storage, refrigeration and cooling, extraction of metals, emissions controls, etc.

Validation of High-Fidelity CFD/CAA Framework for Launch Vehicle Acoustic Environment Simulation against Scale Model Test Data

NASA Technical Reports Server (NTRS)

Liever, Peter A.; West, Jeffrey S.

2016-01-01

A hybrid Computational Fluid Dynamics and Computational Aero-Acoustics (CFD/CAA) modeling framework has been developed for launch vehicle liftoff acoustic environment predictions. The framework couples the existing highly-scalable NASA production CFD code, Loci/CHEM, with a high-order accurate discontinuous Galerkin solver developed in the same production framework, Loci/THRUST, to accurately resolve and propagate acoustic physics across the entire launch environment. Time-accurate, Hybrid RANS/LES CFD modeling is applied for predicting the acoustic generation physics at the plume source, and a high-order accurate unstructured discontinuous Galerkin (DG) method is employed to propagate acoustic waves away from the source across large distances using high-order accurate schemes. The DG solver is capable of solving 2nd, 3rd, and 4th order Euler solutions for non-linear, conservative acoustic field propagation. Initial application testing and validation has been carried out against high resolution acoustic data from the Ares Scale Model Acoustic Test (ASMAT) series to evaluate the capabilities and production readiness of the CFD/CAA system to resolve the observed spectrum of acoustic frequency content. This paper presents results from this validation and outlines efforts to mature and improve the computational simulation framework.

A stopping criterion for the iterative solution of partial differential equations

NASA Astrophysics Data System (ADS)

Rao, Kaustubh; Malan, Paul; Perot, J. Blair

2018-01-01

A stopping criterion for iterative solution methods is presented that accurately estimates the solution error using low computational overhead. The proposed criterion uses information from prior solution changes to estimate the error. When the solution changes are noisy or stagnating it reverts to a less accurate but more robust, low-cost singular value estimate to approximate the error given the residual. This estimator can also be applied to iterative linear matrix solvers such as Krylov subspace or multigrid methods. Examples of the stopping criterion's ability to accurately estimate the non-linear and linear solution error are provided for a number of different test cases in incompressible fluid dynamics.

Computation of Transonic Nozzle Sound Transmission and Rotor Problems by the Dispersion-Relation-Preserving Scheme

NASA Technical Reports Server (NTRS)

Tam, Christopher K. W.; Aganin, Alexei

2000-01-01

The transonic nozzle transmission problem and the open rotor noise radiation problem are solved computationally. Both are multiple length scales problems. For efficient and accurate numerical simulation, the multiple-size-mesh multiple-time-step Dispersion-Relation-Preserving scheme is used to calculate the time periodic solution. To ensure an accurate solution, high quality numerical boundary conditions are also needed. For the nozzle problem, a set of nonhomogeneous, outflow boundary conditions are required. The nonhomogeneous boundary conditions not only generate the incoming sound waves but also, at the same time, allow the reflected acoustic waves and entropy waves, if present, to exit the computation domain without reflection. For the open rotor problem, there is an apparent singularity at the axis of rotation. An analytic extension approach is developed to provide a high quality axis boundary treatment.

Space-time adaptive ADER-DG schemes for dissipative flows: Compressible Navier-Stokes and resistive MHD equations

NASA Astrophysics Data System (ADS)

Fambri, Francesco; Dumbser, Michael; Zanotti, Olindo

2017-11-01

This paper presents an arbitrary high-order accurate ADER Discontinuous Galerkin (DG) method on space-time adaptive meshes (AMR) for the solution of two important families of non-linear time dependent partial differential equations for compressible dissipative flows : the compressible Navier-Stokes equations and the equations of viscous and resistive magnetohydrodynamics in two and three space-dimensions. The work continues a recent series of papers concerning the development and application of a proper a posteriori subcell finite volume limiting procedure suitable for discontinuous Galerkin methods (Dumbser et al., 2014, Zanotti et al., 2015 [40,41]). It is a well known fact that a major weakness of high order DG methods lies in the difficulty of limiting discontinuous solutions, which generate spurious oscillations, namely the so-called 'Gibbs phenomenon'. In the present work, a nonlinear stabilization of the scheme is sequentially and locally introduced only for troubled cells on the basis of a novel a posteriori detection criterion, i.e. the MOOD approach. The main benefits of the MOOD paradigm, i.e. the computational robustness even in the presence of strong shocks, are preserved and the numerical diffusion is considerably reduced also for the limited cells by resorting to a proper sub-grid. In practice the method first produces a so-called candidate solution by using a high order accurate unlimited DG scheme. Then, a set of numerical and physical detection criteria is applied to the candidate solution, namely: positivity of pressure and density, absence of floating point errors and satisfaction of a discrete maximum principle in the sense of polynomials. Furthermore, in those cells where at least one of these criteria is violated the computed candidate solution is detected as troubled and is locally rejected. Subsequently, a more reliable numerical solution is recomputed a posteriori by employing a more robust but still very accurate ADER-WENO finite volume scheme on the subgrid averages within that troubled cell. Finally, a high order DG polynomial is reconstructed back from the evolved subcell averages. We apply the whole approach for the first time to the equations of compressible gas dynamics and magnetohydrodynamics in the presence of viscosity, thermal conductivity and magnetic resistivity, therefore extending our family of adaptive ADER-DG schemes to cases for which the numerical fluxes also depend on the gradient of the state vector. The distinguished high-resolution properties of the presented numerical scheme standout against a wide number of non-trivial test cases both for the compressible Navier-Stokes and the viscous and resistive magnetohydrodynamics equations. The present results show clearly that the shock-capturing capability of the news schemes is significantly enhanced within a cell-by-cell Adaptive Mesh Refinement (AMR) implementation together with time accurate local time stepping (LTS).

GHM method for obtaining rationalsolutions of nonlinear differential equations.

PubMed

Vazquez-Leal, Hector; Sarmiento-Reyes, Arturo

2015-01-01

In this paper, we propose the application of the general homotopy method (GHM) to obtain rational solutions of nonlinear differential equations. It delivers a high precision representation of the nonlinear differential equation using a few linear algebraic terms. In order to assess the benefits of this proposal, three nonlinear problems are solved and compared against other semi-analytic methods or numerical methods. The obtained results show that GHM is a powerful tool, capable to generate highly accurate rational solutions. AMS subject classification 34L30.

Exploiting Locality in Quantum Computation for Quantum Chemistry.

PubMed

McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

2014-12-18

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

Discrete ordinates solutions of nongray radiative transfer with diffusely reflecting walls

NASA Technical Reports Server (NTRS)

Menart, J. A.; Lee, Haeok S.; Kim, Tae-Kuk

1993-01-01

Nongray gas radiation in a plane parallel slab bounded by gray, diffusely reflecting walls is studied using the discrete ordinates method. The spectral equation of transfer is averaged over a narrow wavenumber interval preserving the spectral correlation effect. The governing equations are derived by considering the history of multiple reflections between two reflecting wails. A closure approximation is applied so that only a finite number of reflections have to be explicitly included. The closure solutions express the physics of the problem to a very high degree and show relatively little error. Numerical solutions are obtained by applying a statistical narrow-band model for gas properties and a discrete ordinates code. The net radiative wail heat fluxes and the radiative source distributions are obtained for different temperature profiles. A zeroth-degree formulation, where no wall reflection is handled explicitly, is sufficient to predict the radiative transfer accurately for most cases considered, when compared with increasingly accurate solutions based on explicitly tracing a larger number of wail reflections without any closure approximation applied.

High-Order Residual-Distribution Schemes for Discontinuous Problems on Irregular Triangular Grids

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza; Nishikawa, Hiroaki

2016-01-01

In this paper, we develop second- and third-order non-oscillatory shock-capturing hyperbolic residual distribution schemes for irregular triangular grids, extending our second- and third-order schemes to discontinuous problems. We present extended first-order N- and Rusanov-scheme formulations for hyperbolic advection-diffusion system, and demonstrate that the hyperbolic diffusion term does not affect the solution of inviscid problems for vanishingly small viscous coefficient. We then propose second- and third-order blended hyperbolic residual-distribution schemes with the extended first-order Rusanov-scheme. We show that these proposed schemes are extremely accurate in predicting non-oscillatory solutions for discontinuous problems. We also propose a characteristics-based nonlinear wave sensor for accurately detecting shocks, compression, and expansion regions. Using this proposed sensor, we demonstrate that the developed hyperbolic blended schemes do not produce entropy-violating solutions (unphysical stocks). We then verify the design order of accuracy of these blended schemes on irregular triangular grids.

Solution-based circuits enable rapid and multiplexed pathogen detection.

PubMed

Lam, Brian; Das, Jagotamoy; Holmes, Richard D; Live, Ludovic; Sage, Andrew; Sargent, Edward H; Kelley, Shana O

2013-01-01

Electronic readout of markers of disease provides compelling simplicity, sensitivity and specificity in the detection of small panels of biomarkers in clinical samples; however, the most important emerging tests for disease, such as infectious disease speciation and antibiotic-resistance profiling, will need to interrogate samples for many dozens of biomarkers. Electronic readout of large panels of markers has been hampered by the difficulty of addressing large arrays of electrode-based sensors on inexpensive platforms. Here we report a new concept--solution-based circuits formed on chip--that makes highly multiplexed electrochemical sensing feasible on passive chips. The solution-based circuits switch the information-carrying signal readout channels and eliminate all measurable crosstalk from adjacent, biomolecule-specific microsensors. We build chips that feature this advance and prove that they analyse unpurified samples successfully, and accurately classify pathogens at clinically relevant concentrations. We also show that signature molecules can be accurately read 2  minutes after sample introduction.

Spatial adaption procedures on unstructured meshes for accurate unsteady aerodynamic flow computation

NASA Technical Reports Server (NTRS)

Rausch, Russ D.; Batina, John T.; Yang, Henry T. Y.

1991-01-01

Spatial adaption procedures for the accurate and efficient solution of steady and unsteady inviscid flow problems are described. The adaption procedures were developed and implemented within a two-dimensional unstructured-grid upwind-type Euler code. These procedures involve mesh enrichment and mesh coarsening to either add points in a high gradient region or the flow or remove points where they are not needed, respectively, to produce solutions of high spatial accuracy at minimal computational costs. A detailed description is given of the enrichment and coarsening procedures and comparisons with alternative results and experimental data are presented to provide an assessment of the accuracy and efficiency of the capability. Steady and unsteady transonic results, obtained using spatial adaption for the NACA 0012 airfoil, are shown to be of high spatial accuracy, primarily in that the shock waves are very sharply captured. The results were obtained with a computational savings of a factor of approximately fifty-three for a steady case and as much as twenty-five for the unsteady cases.

Spatial adaption procedures on unstructured meshes for accurate unsteady aerodynamic flow computation

NASA Technical Reports Server (NTRS)

Rausch, Russ D.; Yang, Henry T. Y.; Batina, John T.

1991-01-01

Spatial adaption procedures for the accurate and efficient solution of steady and unsteady inviscid flow problems are described. The adaption procedures were developed and implemented within a two-dimensional unstructured-grid upwind-type Euler code. These procedures involve mesh enrichment and mesh coarsening to either add points in high gradient regions of the flow or remove points where they are not needed, respectively, to produce solutions of high spatial accuracy at minimal computational cost. The paper gives a detailed description of the enrichment and coarsening procedures and presents comparisons with alternative results and experimental data to provide an assessment of the accuracy and efficiency of the capability. Steady and unsteady transonic results, obtained using spatial adaption for the NACA 0012 airfoil, are shown to be of high spatial accuracy, primarily in that the shock waves are very sharply captured. The results were obtained with a computational savings of a factor of approximately fifty-three for a steady case and as much as twenty-five for the unsteady cases.

Accurate numerical solution of the Helmholtz equation by iterative Lanczos reduction.

PubMed

Ratowsky, R P; Fleck, J A

1991-06-01

The Lanczos recursion algorithm is used to determine forward-propagating solutions for both the paraxial and Helmholtz wave equations for longitudinally invariant refractive indices. By eigenvalue analysis it is demonstrated that the method gives extremely accurate solutions to both equations.

Development of Star Tracker System for Accurate Estimation of Spacecraft Attitude

DTIC Science & Technology

2009-12-01

For a high- cost spacecraft with accurate pointing requirements, the use of a star tracker is the preferred method for attitude determination. The...solutions, however there are certain costs with using this algorithm. There are significantly more features a triangle can provide when compared to an...to the other. The non-rotating geocentric equatorial frame provides an inertial frame for the two-body problem of a satellite in orbit. In this

Validation of High-Fidelity CFD/CAA Framework for Launch Vehicle Acoustic Environment Simulation against Scale Model Test Data

NASA Technical Reports Server (NTRS)

Liever, Peter A.; West, Jeffrey S.; Harris, Robert E.

2016-01-01

A hybrid Computational Fluid Dynamics and Computational Aero-Acoustics (CFD/CAA) modeling framework has been developed for launch vehicle liftoff acoustic environment predictions. The framework couples the existing highly-scalable NASA production CFD code, Loci/CHEM, with a high-order accurate Discontinuous Galerkin solver developed in the same production framework, Loci/THRUST, to accurately resolve and propagate acoustic physics across the entire launch environment. Time-accurate, Hybrid RANS/LES CFD modeling is applied for predicting the acoustic generation physics at the plume source, and a high-order accurate unstructured mesh Discontinuous Galerkin (DG) method is employed to propagate acoustic waves away from the source across large distances using high-order accurate schemes. The DG solver is capable of solving 2nd, 3rd, and 4th order Euler solutions for non-linear, conservative acoustic field propagation. Initial application testing and validation has been carried out against high resolution acoustic data from the Ares Scale Model Acoustic Test (ASMAT) series to evaluate the capabilities and production readiness of the CFD/CAA system to resolve the observed spectrum of acoustic frequency content. This paper presents results from this validation and outlines efforts to mature and improve the computational simulation framework.

A time accurate finite volume high resolution scheme for three dimensional Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing; Hsu, Andrew T.

1989-01-01

A time accurate, three-dimensional, finite volume, high resolution scheme for solving the compressible full Navier-Stokes equations is presented. The present derivation is based on the upwind split formulas, specifically with the application of Roe's (1981) flux difference splitting. A high-order accurate (up to the third order) upwind interpolation formula for the inviscid terms is derived to account for nonuniform meshes. For the viscous terms, discretizations consistent with the finite volume concept are described. A variant of second-order time accurate method is proposed that utilizes identical procedures in both the predictor and corrector steps. Avoiding the definition of midpoint gives a consistent and easy procedure, in the framework of finite volume discretization, for treating viscous transport terms in the curvilinear coordinates. For the boundary cells, a new treatment is introduced that not only avoids the use of 'ghost cells' and the associated problems, but also satisfies the tangency conditions exactly and allows easy definition of viscous transport terms at the first interface next to the boundary cells. Numerical tests of steady and unsteady high speed flows show that the present scheme gives accurate solutions.

Parallel adaptive discontinuous Galerkin approximation for thin layer avalanche modeling

NASA Astrophysics Data System (ADS)

Patra, A. K.; Nichita, C. C.; Bauer, A. C.; Pitman, E. B.; Bursik, M.; Sheridan, M. F.

2006-08-01

This paper describes the development of highly accurate adaptive discontinuous Galerkin schemes for the solution of the equations arising from a thin layer type model of debris flows. Such flows have wide applicability in the analysis of avalanches induced by many natural calamities, e.g. volcanoes, earthquakes, etc. These schemes are coupled with special parallel solution methodologies to produce a simulation tool capable of very high-order numerical accuracy. The methodology successfully replicates cold rock avalanches at Mount Rainier, Washington and hot volcanic particulate flows at Colima Volcano, Mexico.

Accurate modeling and inversion of electrical resistivity data in the presence of metallic infrastructure with known location and dimension

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

Johnson, Timothy C.; Wellman, Dawn M.

2015-06-26

Electrical resistivity tomography (ERT) has been widely used in environmental applications to study processes associated with subsurface contaminants and contaminant remediation. Anthropogenic alterations in subsurface electrical conductivity associated with contamination often originate from highly industrialized areas with significant amounts of buried metallic infrastructure. The deleterious influence of such infrastructure on imaging results generally limits the utility of ERT where it might otherwise prove useful for subsurface investigation and monitoring. In this manuscript we present a method of accurately modeling the effects of buried conductive infrastructure within the forward modeling algorithm, thereby removing them from the inversion results. The method ismore » implemented in parallel using immersed interface boundary conditions, whereby the global solution is reconstructed from a series of well-conditioned partial solutions. Forward modeling accuracy is demonstrated by comparison with analytic solutions. Synthetic imaging examples are used to investigate imaging capabilities within a subsurface containing electrically conductive buried tanks, transfer piping, and well casing, using both well casings and vertical electrode arrays as current sources and potential measurement electrodes. Results show that, although accurate infrastructure modeling removes the dominating influence of buried metallic features, the presence of metallic infrastructure degrades imaging resolution compared to standard ERT imaging. However, accurate imaging results may be obtained if electrodes are appropriately located.« less

A rigorous solution of the Navier-Stokes equations for unsteady viscous flow at high Reynolds numbers around oscillating airfoils

NASA Technical Reports Server (NTRS)

Bratanow, T.; Aksu, H.; Spehert, T.

1975-01-01

A method based on the Navier-Stokes equations was developed for analyzing the unsteady incompressible viscous flow around oscillating airfoils at high Reynolds numbers. The Navier-Stokes equations have been integrated in their classical Helmholtz vorticity transport equation form, and the instantaneous velocity field at each time step was determined by the solution of Poisson's equation. A refined finite element was utilized to allow for a conformable solution of the stream function and its first space derivatives at the element interfaces. A corresponding set of accurate boundary conditions was applied; thus obtaining a rigorous solution for the velocity field. The details of the computational procedure and examples of computed results describing the unsteady flow characteristics around the airfoil are presented.

Accuracy of Gradient Reconstruction on Grids with High Aspect Ratio

NASA Technical Reports Server (NTRS)

Thomas, James

2008-01-01

Gradient approximation methods commonly used in unstructured-grid finite-volume schemes intended for solutions of high Reynolds number flow equations are studied comprehensively. The accuracy of gradients within cells and within faces is evaluated systematically for both node-centered and cell-centered formulations. Computational and analytical evaluations are made on a series of high-aspect-ratio grids with different primal elements, including quadrilateral, triangular, and mixed element grids, with and without random perturbations to the mesh. Both rectangular and cylindrical geometries are considered; the latter serves to study the effects of geometric curvature. The study shows that the accuracy of gradient reconstruction on high-aspect-ratio grids is determined by a combination of the grid and the solution. The contributors to the error are identified and approaches to reduce errors are given, including the addition of higher-order terms in the direction of larger mesh spacing. A parameter GAMMA characterizing accuracy on curved high-aspect-ratio grids is discussed and an approximate-mapped-least-square method using a commonly-available distance function is presented; the method provides accurate gradient reconstruction on general grids. The study is intended to be a reference guide accompanying the construction of accurate and efficient methods for high Reynolds number applications

Nonnegative methods for bilinear discontinuous differencing of the S N equations on quadrilaterals

DOE PAGES

Maginot, Peter G.; Ragusa, Jean C.; Morel, Jim E.

2016-12-22

Historically, matrix lumping and ad hoc flux fixups have been the only methods used to eliminate or suppress negative angular flux solutions associated with the unlumped bilinear discontinuous (UBLD) finite element spatial discretization of the two-dimensional S N equations. Though matrix lumping inhibits negative angular flux solutions of the S N equations, it does not guarantee strictly positive solutions. In this paper, we develop and define a strictly nonnegative, nonlinear, Petrov-Galerkin finite element method that fully preserves the bilinear discontinuous spatial moments of the transport equation. Additionally, we define two ad hoc fixups that maintain particle balance and explicitly setmore » negative nodes of the UBLD finite element solution to zero but use different auxiliary equations to fully define their respective solutions. We assess the ability to inhibit negative angular flux solutions and the accuracy of every spatial discretization that we consider using a glancing void test problem with a discontinuous solution known to stress numerical methods. Though significantly more computationally intense, the nonlinear Petrov-Galerkin scheme results in a strictly nonnegative solution and is a more accurate solution than all the other methods considered. One fixup, based on shape preserving, results in a strictly nonnegative final solution but has increased numerical diffusion relative to the Petrov-Galerkin scheme and is less accurate than the UBLD solution. The second fixup, which preserves as many spatial moments as possible while setting negative values of the unlumped solution to zero, is less accurate than the Petrov-Galerkin scheme but is more accurate than the other fixup. However, it fails to guarantee a strictly nonnegative final solution. As a result, the fully lumped bilinear discontinuous finite element solution is the least accurate method, with significantly more numerical diffusion than the Petrov-Galerkin scheme and both fixups.« less

Nonnegative methods for bilinear discontinuous differencing of the S N equations on quadrilaterals

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

Maginot, Peter G.; Ragusa, Jean C.; Morel, Jim E.

Historically, matrix lumping and ad hoc flux fixups have been the only methods used to eliminate or suppress negative angular flux solutions associated with the unlumped bilinear discontinuous (UBLD) finite element spatial discretization of the two-dimensional S N equations. Though matrix lumping inhibits negative angular flux solutions of the S N equations, it does not guarantee strictly positive solutions. In this paper, we develop and define a strictly nonnegative, nonlinear, Petrov-Galerkin finite element method that fully preserves the bilinear discontinuous spatial moments of the transport equation. Additionally, we define two ad hoc fixups that maintain particle balance and explicitly setmore » negative nodes of the UBLD finite element solution to zero but use different auxiliary equations to fully define their respective solutions. We assess the ability to inhibit negative angular flux solutions and the accuracy of every spatial discretization that we consider using a glancing void test problem with a discontinuous solution known to stress numerical methods. Though significantly more computationally intense, the nonlinear Petrov-Galerkin scheme results in a strictly nonnegative solution and is a more accurate solution than all the other methods considered. One fixup, based on shape preserving, results in a strictly nonnegative final solution but has increased numerical diffusion relative to the Petrov-Galerkin scheme and is less accurate than the UBLD solution. The second fixup, which preserves as many spatial moments as possible while setting negative values of the unlumped solution to zero, is less accurate than the Petrov-Galerkin scheme but is more accurate than the other fixup. However, it fails to guarantee a strictly nonnegative final solution. As a result, the fully lumped bilinear discontinuous finite element solution is the least accurate method, with significantly more numerical diffusion than the Petrov-Galerkin scheme and both fixups.« less

Uniformly high-order accurate non-oscillatory schemes, 1

NASA Technical Reports Server (NTRS)

Harten, A.; Osher, S.

1985-01-01

The construction and the analysis of nonoscillatory shock capturing methods for the approximation of hyperbolic conservation laws was begun. These schemes share many desirable properties with total variation diminishing schemes (TVD), but TVD schemes have at most first order accuracy, in the sense of truncation error, at extreme of the solution. A uniformly second order approximation was constucted, which is nonoscillatory in the sense that the number of extrema of the discrete solution is not increasing in time. This is achieved via a nonoscillatory piecewise linear reconstruction of the solution from its cell averages, time evolution through an approximate solution of the resulting initial value problem, and averaging of this approximate solution over each cell.

Convergent radial dispersion: A note on evaluation of the Laplace transform solution

USGS Publications Warehouse

Moench, Allen F.

1991-01-01

A numerical inversion algorithm for Laplace transforms that is capable of handling rapid changes in the computed function is applied to the Laplace transform solution to the problem of convergent radial dispersion in a homogeneous aquifer. Prior attempts by the author to invert this solution were unsuccessful for highly advective systems where the Peclet number was relatively large. The algorithm used in this note allows for rapid and accurate inversion of the solution for all Peclet numbers of practical interest, and beyond. Dimensionless breakthrough curves are illustrated for tracer input in the form of a step function, a Dirac impulse, or a rectangular input.

A solution of the monoenergetic neutral particle transport equation for adjacent half-spaces with anisotropic scattering

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

Ganapol, B.D., E-mail: ganapol@cowboy.ame.arizona.edu; Mostacci, D.; Previti, A.

2016-07-01

We present highly accurate solutions to the neutral particle transport equation in a half-space. While our initial motivation was in response to a recently published solution based on Chandrasekhar's H-function, the presentation to follow has taken on a more comprehensive tone. The solution by H-functions certainly did achieved high accuracy but was limited to isotropic scattering and emission from spatially uniform and linear sources. Moreover, the overly complicated nature of the H-function approach strongly suggests that its extension to anisotropic scattering and general sources is not at all practical. For this reason, an all encompassing theory for the determination ofmore » highly precise benchmarks, including anisotropic scattering for a variety of spatial source distributions, is presented for particle transport in a half-space. We illustrate the approach via a collection of cases including tables of 7-place flux benchmarks to guide transport methods developers. The solution presented can be applied to a considerable number of one and two half-space transport problems with variable sources and represents a state-of-the-art benchmark solution.« less

A highly accurate analytical solution for the surface fields of a short vertical wire antenna lying on a multilayer ground

NASA Astrophysics Data System (ADS)

Parise, M.

2018-01-01

A highly accurate analytical solution is derived to the electromagnetic problem of a short vertical wire antenna located on a stratified ground. The derivation consists of three steps. First, the integration path of the integrals describing the fields of the dipole is deformed and wrapped around the pole singularities and the two vertical branch cuts of the integrands located in the upper half of the complex plane. This allows to decompose the radiated field into its three contributions, namely the above-surface ground wave, the lateral wave, and the trapped surface waves. Next, the square root terms responsible for the branch cuts are extracted from the integrands of the branch-cut integrals. Finally, the extracted square roots are replaced with their rational representations according to Newton's square root algorithm, and residue theorem is applied to give explicit expressions, in series form, for the fields. The rigorous integration procedure and the convergence of square root algorithm ensure that the obtained formulas converge to the exact solution. Numerical simulations are performed to show the validity and robustness of the developed formulation, as well as its advantages in terms of time cost over standard numerical integration procedures.

Combining targeted and nontargeted data analysis for liquid chromatography/high-resolution mass spectrometric analyses.

PubMed

Croley, Timothy R; White, Kevin D; Wong, Jon; Callahan, John H; Musser, Steven M; Antler, Margaret; Lashin, Vitaly; McGibbon, Graham A

2013-03-01

Increasing importation of food and the diversity of potential contaminants have necessitated more analytical testing of these foods. Historically, mass spectrometric methods for testing foods were confined to monitoring selected ions (SIM or MRM), achieving sensitivity by focusing on targeted ion signals. A limiting factor in this approach is that any contaminants not included on the target list are not typically identified and retrospective data mining is limited. A potential solution is to utilize high-resolution MS to acquire accurate mass full-scan data. Based on the instrumental resolution, these data can be correlated to the actual mass of a contaminant, which would allow for identification of both target compounds and compounds that are not on a target list (nontargets). The focus of this research was to develop software algorithms to provide rapid and accurate data processing of LC/MS data to identify both targeted and nontargeted analytes. Software from a commercial vendor was developed to process LC/MS data and the results were compared to an alternate, vendor-supplied solution. The commercial software performed well and demonstrated the potential for a fully automated processing solution. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Overview of the NASA Glenn Flux Reconstruction Based High-Order Unstructured Grid Code

NASA Technical Reports Server (NTRS)

Spiegel, Seth C.; DeBonis, James R.; Huynh, H. T.

2016-01-01

A computational fluid dynamics code based on the flux reconstruction (FR) method is currently being developed at NASA Glenn Research Center to ultimately provide a large- eddy simulation capability that is both accurate and efficient for complex aeropropulsion flows. The FR approach offers a simple and efficient method that is easy to implement and accurate to an arbitrary order on common grid cell geometries. The governing compressible Navier-Stokes equations are discretized in time using various explicit Runge-Kutta schemes, with the default being the 3-stage/3rd-order strong stability preserving scheme. The code is written in modern Fortran (i.e., Fortran 2008) and parallelization is attained through MPI for execution on distributed-memory high-performance computing systems. An h- refinement study of the isentropic Euler vortex problem is able to empirically demonstrate the capability of the FR method to achieve super-accuracy for inviscid flows. Additionally, the code is applied to the Taylor-Green vortex problem, performing numerous implicit large-eddy simulations across a range of grid resolutions and solution orders. The solution found by a pseudo-spectral code is commonly used as a reference solution to this problem, and the FR code is able to reproduce this solution using approximately the same grid resolution. Finally, an examination of the code's performance demonstrates good parallel scaling, as well as an implementation of the FR method with a computational cost/degree- of-freedom/time-step that is essentially independent of the solution order of accuracy for structured geometries.

High Order Approximations for Compressible Fluid Dynamics on Unstructured and Cartesian Meshes

NASA Technical Reports Server (NTRS)

Barth, Timothy (Editor); Deconinck, Herman (Editor)

1999-01-01

The development of high-order accurate numerical discretization techniques for irregular domains and meshes is often cited as one of the remaining challenges facing the field of computational fluid dynamics. In structural mechanics, the advantages of high-order finite element approximation are widely recognized. This is especially true when high-order element approximation is combined with element refinement (h-p refinement). In computational fluid dynamics, high-order discretization methods are infrequently used in the computation of compressible fluid flow. The hyperbolic nature of the governing equations and the presence of solution discontinuities makes high-order accuracy difficult to achieve. Consequently, second-order accurate methods are still predominately used in industrial applications even though evidence suggests that high-order methods may offer a way to significantly improve the resolution and accuracy for these calculations. To address this important topic, a special course was jointly organized by the Applied Vehicle Technology Panel of NATO's Research and Technology Organization (RTO), the von Karman Institute for Fluid Dynamics, and the Numerical Aerospace Simulation Division at the NASA Ames Research Center. The NATO RTO sponsored course entitled "Higher Order Discretization Methods in Computational Fluid Dynamics" was held September 14-18, 1998 at the von Karman Institute for Fluid Dynamics in Belgium and September 21-25, 1998 at the NASA Ames Research Center in the United States. During this special course, lecturers from Europe and the United States gave a series of comprehensive lectures on advanced topics related to the high-order numerical discretization of partial differential equations with primary emphasis given to computational fluid dynamics (CFD). Additional consideration was given to topics in computational physics such as the high-order discretization of the Hamilton-Jacobi, Helmholtz, and elasticity equations. This volume consists of five articles prepared by the special course lecturers. These articles should be of particular relevance to those readers with an interest in numerical discretization techniques which generalize to very high-order accuracy. The articles of Professors Abgrall and Shu consider the mathematical formulation of high-order accurate finite volume schemes utilizing essentially non-oscillatory (ENO) and weighted essentially non-oscillatory (WENO) reconstruction together with upwind flux evaluation. These formulations are particularly effective in computing numerical solutions of conservation laws containing solution discontinuities. Careful attention is given by the authors to implementational issues and techniques for improving the overall efficiency of these methods. The article of Professor Cockburn discusses the discontinuous Galerkin finite element method. This method naturally extends to high-order accuracy and has an interpretation as a finite volume method. Cockburn addresses two important issues associated with the discontinuous Galerkin method: controlling spurious extrema near solution discontinuities via "limiting" and the extension to second order advective-diffusive equations (joint work with Shu). The articles of Dr. Henderson and Professor Schwab consider the mathematical formulation and implementation of the h-p finite element methods using hierarchical basis functions and adaptive mesh refinement. These methods are particularly useful in computing high-order accurate solutions containing perturbative layers and corner singularities. Additional flexibility is obtained using a mortar FEM technique whereby nonconforming elements are interfaced together. Numerous examples are given by Henderson applying the h-p FEM method to the simulation of turbulence and turbulence transition.

An efficient transport solver for tokamak plasmas

DOE PAGES

Park, Jin Myung; Murakami, Masanori; St. John, H. E.; ...

2017-01-03

A simple approach to efficiently solve a coupled set of 1-D diffusion-type transport equations with a stiff transport model for tokamak plasmas is presented based on the 4th order accurate Interpolated Differential Operator scheme along with a nonlinear iteration method derived from a root-finding algorithm. Here, numerical tests using the Trapped Gyro-Landau-Fluid model show that the presented high order method provides an accurate transport solution using a small number of grid points with robust nonlinear convergence.

Gradient Augmented Level Set Method for Two Phase Flow Simulations with Phase Change

NASA Astrophysics Data System (ADS)

Anumolu, C. R. Lakshman; Trujillo, Mario F.

2016-11-01

A sharp interface capturing approach is presented for two-phase flow simulations with phase change. The Gradient Augmented Levelset method is coupled with the two-phase momentum and energy equations to advect the liquid-gas interface and predict heat transfer with phase change. The Ghost Fluid Method (GFM) is adopted for velocity to discretize the advection and diffusion terms in the interfacial region. Furthermore, the GFM is employed to treat the discontinuity in the stress tensor, velocity, and temperature gradient yielding an accurate treatment in handling jump conditions. Thermal convection and diffusion terms are approximated by explicitly identifying the interface location, resulting in a sharp treatment for the energy solution. This sharp treatment is extended to estimate the interfacial mass transfer rate. At the computational cell, a d-cubic Hermite interpolating polynomial is employed to describe the interface location, which is locally fourth-order accurate. This extent of subgrid level description provides an accurate methodology for treating various interfacial processes with a high degree of sharpness. The ability to predict the interface and temperature evolutions accurately is illustrated by comparing numerical results with existing 1D to 3D analytical solutions.

High Speed Solution of Spacecraft Trajectory Problems Using Taylor Series Integration

NASA Technical Reports Server (NTRS)

Scott, James R.; Martini, Michael C.

2008-01-01

Taylor series integration is implemented in a spacecraft trajectory analysis code-the Spacecraft N-body Analysis Program (SNAP) - and compared with the code s existing eighth-order Runge-Kutta Fehlberg time integration scheme. Nine trajectory problems, including near Earth, lunar, Mars and Europa missions, are analyzed. Head-to-head comparison at five different error tolerances shows that, on average, Taylor series is faster than Runge-Kutta Fehlberg by a factor of 15.8. Results further show that Taylor series has superior convergence properties. Taylor series integration proves that it can provide rapid, highly accurate solutions to spacecraft trajectory problems.

A Conditionally Integrable Bi-confluent Heun Potential Involving Inverse Square Root and Centrifugal Barrier Terms

NASA Astrophysics Data System (ADS)

Ishkhanyan, Tigran A.; Krainov, Vladimir P.; Ishkhanyan, Artur M.

2018-05-01

We present a conditionally integrable potential, belonging to the bi-confluent Heun class, for which the Schrödinger equation is solved in terms of the confluent hypergeometric functions. The potential involves an attractive inverse square root term x-1/2 with arbitrary strength and a repulsive centrifugal barrier core x-2 with the strength fixed to a constant. This is a potential well defined on the half-axis. Each of the fundamental solutions composing the general solution of the Schrödinger equation is written as an irreducible linear combination, with non-constant coefficients, of two confluent hypergeometric functions. We present the explicit solution in terms of the non-integer order Hermite functions of scaled and shifted argument and discuss the bound states supported by the potential. We derive the exact equation for the energy spectrum and approximate that by a highly accurate transcendental equation involving trigonometric functions. Finally, we construct an accurate approximation for the bound-state energy levels.

Comparative thermodynamic studies of aqueous glutaric acid, ammonium sulfate and sodium chloride aerosol at high humidity.

PubMed

Hanford, Kate L; Mitchem, Laura; Reid, Jonathan P; Clegg, Simon L; Topping, David O; McFiggans, Gordon B

2008-10-02

Aerosol optical tweezers are used to simultaneously characterize and compare the hygroscopic properties of two aerosol droplets, one containing inorganic and organic solutes and the second, referred to as the control droplet, containing a single inorganic salt. The inorganic solute is either sodium chloride or ammonium sulfate and the organic component is glutaric acid. The time variation in the size of each droplet (3-7 microm in radius) is recorded with 1 s time resolution and with nanometre accuracy. The size of the control droplet is used to estimate the relative humidity with an accuracy of better than +/-0.09%. Thus, the Kohler curve of the multicomponent inorganic/organic droplet, which characterizes the variation in equilibrium droplet size with relative humidity, can be determined directly. The measurements presented here focus on high relative humidities, above 97%, in the limit of dilute solutes. The experimental data are compared with theoretical treatments that, while ignoring the interactions between the inorganic and organic components, are based upon accurate representations of the activity-concentration relationships of aqueous solutions of the individual salts. The organic component is treated by a parametrized fit to experimental data or by the UNIFAC model and the water activity of the equilibrium solution droplet is calculated using the approach suggested by Clegg, Seinfeld and Brimblecombe or the Zdanovskii-Stokes-Robinson approximation. It is shown that such an experimental strategy, comparing directly droplets of different composition, enables highly accurate measurements of the hygroscopic properties, allowing the theoretical treatments to be rigorously tested. Typical deviations of the experimental measurements from theoretical predictions are shown to be around 1% in equilibrium size, comparable to the variation between the theoretical frameworks considered.

Accurate determination of non-metallic impurities in high purity tetramethylammonium hydroxide using inductively coupled plasma tandem mass spectrometry

NASA Astrophysics Data System (ADS)

Fu, Liang; Xie, Hualin; Shi, Shuyun; Chen, Xiaoqing

2018-06-01

The content of non-metallic impurities in high-purity tetramethylammonium hydroxide (HPTMAH) aqueous solution has an important influence on the yield, electrical properties and reliability of the integrated circuit during the process of chip etching and cleaning. Therefore, an efficient analytical method to directly quantify the content of non-metallic impurities in HPTMAH aqueous solutions is necessary. The present study was aimed to develop a novel method that can accurately determine seven non-metallic impurities (B, Si, P, S, Cl, As, and Se) in an aqueous solution of HPTMAH by inductively coupled plasma tandem mass spectrometry (ICP-MS/MS). The samples were measured using a direct injection method. In the MS/MS mode, oxygen and hydrogen were used as reaction gases in the octopole reaction system (ORS) to eliminate mass spectral interferences during the analytical process. The detection limits of B, Si, P, S, Cl, As, and Se were 0.31, 0.48, 0.051, 0.27, 3.10, 0.008, and 0.005 μg L-1, respectively. The samples were analyzed by the developed method and the sector field inductively coupled plasma mass spectrometry (SF-ICP-MS) was used for contrastive analysis. The values of these seven elements measured using ICP-MS/MS were consistent with those measured by SF-ICP-MS. The proposed method can be utilized to analyze non-metallic impurities in HPTMAH aqueous solution. Table S2 Multiple potential interferences on the analytes. Table S3 Parameters of calibration curve and the detection limit (DL). Table S4 Results obtained for 25% concentration high-purity grade TMAH aqueous solution samples (μg L-1, mean ± standard deviation, n = 10).

A single-stage flux-corrected transport algorithm for high-order finite-volume methods

DOE PAGES

Chaplin, Christopher; Colella, Phillip

2017-05-08

We present a new limiter method for solving the advection equation using a high-order, finite-volume discretization. The limiter is based on the flux-corrected transport algorithm. Here, we modify the classical algorithm by introducing a new computation for solution bounds at smooth extrema, as well as improving the preconstraint on the high-order fluxes. We compute the high-order fluxes via a method-of-lines approach with fourth-order Runge-Kutta as the time integrator. For computing low-order fluxes, we select the corner-transport upwind method due to its improved stability over donor-cell upwind. Several spatial differencing schemes are investigated for the high-order flux computation, including centered- differencemore » and upwind schemes. We show that the upwind schemes perform well on account of the dissipation of high-wavenumber components. The new limiter method retains high-order accuracy for smooth solutions and accurately captures fronts in discontinuous solutions. Further, we need only apply the limiter once per complete time step.« less

Modeling of Passive Acoustic Liners from High Fidelity Numerical Simulations

NASA Astrophysics Data System (ADS)

Ferrari, Marcello do Areal Souto

Noise reduction in aviation has been an important focus of study in the last few decades. One common solution is setting up acoustic liners in the internal walls of the engines. However, measurements in the laboratory with liners are expensive and time consuming. The present work proposes a nonlinear physics-based time domain model to predict the acoustic behavior of a given liner in a defined flow condition. The parameters of the model are defined by analysis of accurate numerical solutions of the flow obtained from a high-fidelity numerical code. The length of the cavity is taken into account by using an analytical procedure to account for internal reflections in the interior of the cavity. Vortices and jets originated from internal flow separations are confirmed to be important mechanisms of sound absorption, which defines the overall efficiency of the liner. Numerical simulations at different frequency, geometry and sound pressure level are studied in detail to define the model parameters. Comparisons with high-fidelity numerical simulations show that the proposed model is accurate, robust, and can be used to define a boundary condition simulating a liner in a high-fidelity code.

Well-balanced high-order centered schemes on unstructured meshes for shallow water equations with fixed and mobile bed

NASA Astrophysics Data System (ADS)

Canestrelli, Alberto; Dumbser, Michael; Siviglia, Annunziato; Toro, Eleuterio F.

2010-03-01

In this paper, we study the numerical approximation of the two-dimensional morphodynamic model governed by the shallow water equations and bed-load transport following a coupled solution strategy. The resulting system of governing equations contains non-conservative products and it is solved simultaneously within each time step. The numerical solution is obtained using a new high-order accurate centered scheme of the finite volume type on unstructured meshes, which is an extension of the one-dimensional PRICE-C scheme recently proposed in Canestrelli et al. (2009) [5]. The resulting first-order accurate centered method is then extended to high order of accuracy in space via a high order WENO reconstruction technique and in time via a local continuous space-time Galerkin predictor method. The scheme is applied to the shallow water equations and the well-balanced properties of the method are investigated. Finally, we apply the new scheme to different test cases with both fixed and movable bed. An attractive future of the proposed method is that it is particularly suitable for engineering applications since it allows practitioners to adopt the most suitable sediment transport formula which better fits the field data.

Using high hydraulic conductivity nodes to simulate seepage lakes

USGS Publications Warehouse

Anderson, Mary P.; Hunt, Randall J.; Krohelski, James T.; Chung, Kuopo

2002-01-01

In a typical ground water flow model, lakes are represented by specified head nodes requiring that lake levels be known a priori. To remove this limitation, previous researchers assigned high hydraulic conductivity (K) values to nodes that represent a lake, under the assumption that the simulated head at the nodes in the high-K zone accurately reflects lake level. The solution should also produce a constant water level across the lake. We developed a model of a simple hypothetical ground water/lake system to test whether solutions using high-K lake nodes are sensitive to the value of K selected to represent the lake. Results show that the larger the contrast between the K of the aquifer and the K of the lake nodes, the smaller the error tolerance required for the solution to converge. For our test problem, a contrast of three orders of magnitude produced a head difference across the lake of 0.005 m under a regional gradient of the order of 10−3 m/m, while a contrast of four orders of magnitude produced a head difference of 0.001 m. The high-K method was then used to simulate lake levels in Pretty Lake, Wisconsin. Results for both the hypothetical system and the application to Pretty Lake compared favorably with results using a lake package developed for MODFLOW (Merritt and Konikow 2000). While our results demonstrate that the high-K method accurately simulates lake levels, this method has more cumbersome postprocessing and longer run times than the same problem simulated using the lake package.

Temperature and Humidity Calibration of a Low-Cost Wireless Dust Sensor for Real-Time Monitoring.

PubMed

Hojaiji, Hannaneh; Kalantarian, Haik; Bui, Alex A T; King, Christine E; Sarrafzadeh, Majid

2017-03-01

This paper introduces the design, calibration, and validation of a low-cost portable sensor for the real-time measurement of dust particles within the environment. The proposed design consists of low hardware cost and calibration based on temperature and humidity sensing to achieve accurate processing of airborne dust density. Using commercial particulate matter sensors, a highly accurate air quality monitoring sensor was designed and calibrated using real world variations in humidity and temperature for indoor and outdoor applications. Furthermore, to provide a low-cost secure solution for real-time data transfer and monitoring, an onboard Bluetooth module with AES data encryption protocol was implemented. The wireless sensor was tested against a Dylos DC1100 Pro Air Quality Monitor, as well as an Alphasense OPC-N2 optical air quality monitoring sensor for accuracy. The sensor was also tested for reliability by comparing the sensor to an exact copy of itself under indoor and outdoor conditions. It was found that accurate measurements under real-world humid and temperature varying and dynamically changing conditions were achievable using the proposed sensor when compared to the commercially available sensors. In addition to accurate and reliable sensing, this sensor was designed to be wearable and perform real-time data collection and transmission, making it easy to collect and analyze data for air quality monitoring and real-time feedback in remote health monitoring applications. Thus, the proposed device achieves high quality measurements at lower-cost solutions than commercially available wireless sensors for air quality.

Transient Vibration Prediction for Rotors on Ball Bearings Using Load-dependent Non-linear Bearing Stiffness

NASA Technical Reports Server (NTRS)

Fleming, David P.; Poplawski, J. V.

2002-01-01

Rolling-element bearing forces vary nonlinearly with bearing deflection. Thus an accurate rotordynamic transient analysis requires bearing forces to be determined at each step of the transient solution. Analyses have been carried out to show the effect of accurate bearing transient forces (accounting for non-linear speed and load dependent bearing stiffness) as compared to conventional use of average rolling-element bearing stiffness. Bearing forces were calculated by COBRA-AHS (Computer Optimized Ball and Roller Bearing Analysis - Advanced High Speed) and supplied to the rotordynamics code ARDS (Analysis of Rotor Dynamic Systems) for accurate simulation of rotor transient behavior. COBRA-AHS is a fast-running 5 degree-of-freedom computer code able to calculate high speed rolling-element bearing load-displacement data for radial and angular contact ball bearings and also for cylindrical and tapered roller beatings. Results show that use of nonlinear bearing characteristics is essential for accurate prediction of rotordynamic behavior.

Variable Threshold Method for Determining the Boundaries of Imaged Subvisible Particles.

PubMed

Cavicchi, Richard E; Collett, Cayla; Telikepalli, Srivalli; Hu, Zhishang; Carrier, Michael; Ripple, Dean C

2017-06-01

An accurate assessment of particle characteristics and concentrations in pharmaceutical products by flow imaging requires accurate particle sizing and morphological analysis. Analysis of images begins with the definition of particle boundaries. Commonly a single threshold defines the level for a pixel in the image to be included in the detection of particles, but depending on the threshold level, this results in either missing translucent particles or oversizing of less transparent particles due to the halos and gradients in intensity near the particle boundaries. We have developed an imaging analysis algorithm that sets the threshold for a particle based on the maximum gray value of the particle. We show that this results in tighter boundaries for particles with high contrast, while conserving the number of highly translucent particles detected. The method is implemented as a plugin for FIJI, an open-source image analysis software. The method is tested for calibration beads in water and glycerol/water solutions, a suspension of microfabricated rods, and stir-stressed aggregates made from IgG. The result is that appropriate thresholds are automatically set for solutions with a range of particle properties, and that improved boundaries will allow for more accurate sizing results and potentially improved particle classification studies. Published by Elsevier Inc.

Influence of the Numerical Scheme on the Solution Quality of the SWE for Tsunami Numerical Codes: The Tohoku-Oki, 2011Example.

NASA Astrophysics Data System (ADS)

Reis, C.; Clain, S.; Figueiredo, J.; Baptista, M. A.; Miranda, J. M. A.

2015-12-01

Numerical tools turn to be very important for scenario evaluations of hazardous phenomena such as tsunami. Nevertheless, the predictions highly depends on the numerical tool quality and the design of efficient numerical schemes still receives important attention to provide robust and accurate solutions. In this study we propose a comparative study between the efficiency of two volume finite numerical codes with second-order discretization implemented with different method to solve the non-conservative shallow water equations, the MUSCL (Monotonic Upstream-Centered Scheme for Conservation Laws) and the MOOD methods (Multi-dimensional Optimal Order Detection) which optimize the accuracy of the approximation in function of the solution local smoothness. The MUSCL is based on a priori criteria where the limiting procedure is performed before updated the solution to the next time-step leading to non-necessary accuracy reduction. On the contrary, the new MOOD technique uses a posteriori detectors to prevent the solution from oscillating in the vicinity of the discontinuities. Indeed, a candidate solution is computed and corrections are performed only for the cells where non-physical oscillations are detected. Using a simple one-dimensional analytical benchmark, 'Single wave on a sloping beach', we show that the classical 1D shallow-water system can be accurately solved with the finite volume method equipped with the MOOD technique and provide better approximation with sharper shock and less numerical diffusion. For the code validation, we also use the Tohoku-Oki 2011 tsunami and reproduce two DART records, demonstrating that the quality of the solution may deeply interfere with the scenario one can assess. This work is funded by the Portugal-France research agreement, through the research project GEONUM FCT-ANR/MAT-NAN/0122/2012.Numerical tools turn to be very important for scenario evaluations of hazardous phenomena such as tsunami. Nevertheless, the predictions highly depends on the numerical tool quality and the design of efficient numerical schemes still receives important attention to provide robust and accurate solutions. In this study we propose a comparative study between the efficiency of two volume finite numerical codes with second-order discretization implemented with different method to solve the non-conservative shallow water equations, the MUSCL (Monotonic Upstream-Centered Scheme for Conservation Laws) and the MOOD methods (Multi-dimensional Optimal Order Detection) which optimize the accuracy of the approximation in function of the solution local smoothness. The MUSCL is based on a priori criteria where the limiting procedure is performed before updated the solution to the next time-step leading to non-necessary accuracy reduction. On the contrary, the new MOOD technique uses a posteriori detectors to prevent the solution from oscillating in the vicinity of the discontinuities. Indeed, a candidate solution is computed and corrections are performed only for the cells where non-physical oscillations are detected. Using a simple one-dimensional analytical benchmark, 'Single wave on a sloping beach', we show that the classical 1D shallow-water system can be accurately solved with the finite volume method equipped with the MOOD technique and provide better approximation with sharper shock and less numerical diffusion. For the code validation, we also use the Tohoku-Oki 2011 tsunami and reproduce two DART records, demonstrating that the quality of the solution may deeply interfere with the scenario one can assess. This work is funded by the Portugal-France research agreement, through the research project GEONUM FCT-ANR/MAT-NAN/0122/2012.

On the wall-normal velocity of the compressible boundary-layer equations

NASA Technical Reports Server (NTRS)

Pruett, C. David

1991-01-01

Numerical methods for the compressible boundary-layer equations are facilitated by transformation from the physical (x,y) plane to a computational (xi,eta) plane in which the evolution of the flow is 'slow' in the time-like xi direction. The commonly used Levy-Lees transformation results in a computationally well-behaved problem for a wide class of non-similar boundary-layer flows, but it complicates interpretation of the solution in physical space. Specifically, the transformation is inherently nonlinear, and the physical wall-normal velocity is transformed out of the problem and is not readily recovered. In light of recent research which shows mean-flow non-parallelism to significantly influence the stability of high-speed compressible flows, the contribution of the wall-normal velocity in the analysis of stability should not be routinely neglected. Conventional methods extract the wall-normal velocity in physical space from the continuity equation, using finite-difference techniques and interpolation procedures. The present spectrally-accurate method extracts the wall-normal velocity directly from the transformation itself, without interpolation, leaving the continuity equation free as a check on the quality of the solution. The present method for recovering wall-normal velocity, when used in conjunction with a highly-accurate spectral collocation method for solving the compressible boundary-layer equations, results in a discrete solution which is extraordinarily smooth and accurate, and which satisfies the continuity equation nearly to machine precision. These qualities make the method well suited to the computation of the non-parallel mean flows needed by spatial direct numerical simulations (DNS) and parabolized stability equation (PSE) approaches to the analysis of stability.

Accurate orbit determination strategies for the tracking and data relay satellites

NASA Technical Reports Server (NTRS)

Oza, D. H.; Bolvin, D. T.; Lorah, J. M.; Lee, T.; Doll, C. E.

1995-01-01

The National Aeronautics and Space Administration (NASA) has developed the Tracking and Data Relay Satellite (TDRS) System (TDRSS) for tracking and communications support of low Earth-orbiting satellites. TDRSS has the operational capability of providing 85% coverage for TDRSS-user spacecraft. TDRSS currently consists of five geosynchronous spacecraft and the White Sands Complex (WSC) at White Sands, New Mexico. The Bilateration Ranging Transponder System (BRTS) provides range and Doppler measurements for each TDRS. The ground-based BRTS transponders are tracked as if they were TDRSS-user spacecraft. Since the positions of the BRTS transponders are known, their radiometric tracking measurements can be used to provide a well-determined ephemeris for the TDRS spacecraft. For high-accuracy orbit determination of a TDRSS user, such as the Ocean Topography Experiment (TOPEX)/Poseidon spacecraft, high-accuracy TDRS orbits are required. This paper reports on successive refinements in improved techniques and procedures leading to more accurate TDRS orbit determination strategies using the Goddard Trajectory Determination System (GTDS). These strategies range from the standard operational solution using only the BRTS tracking measurements to a sophisticated iterative process involving several successive simultaneous solutions for multiple TDRSs and a TDRSS-user spacecraft. Results are presented for GTDS-generated TDRS ephemerides produced in simultaneous solutions with the TOPEX/Poseidon spacecraft. Strategies with different user spacecraft, as well as schemes for recovering accurate TDRS orbits following a TDRS maneuver, are also presented. In addition, a comprehensive assessment and evaluation of alternative strategies for TDRS orbit determination, excluding BRTS tracking measurements, are presented.

A High-Order Low-Order Algorithm with Exponentially Convergent Monte Carlo for Thermal Radiative Transfer

DOE PAGES

Bolding, Simon R.; Cleveland, Mathew Allen; Morel, Jim E.

2016-10-21

In this paper, we have implemented a new high-order low-order (HOLO) algorithm for solving thermal radiative transfer problems. The low-order (LO) system is based on the spatial and angular moments of the transport equation and a linear-discontinuous finite-element spatial representation, producing equations similar to the standard S 2 equations. The LO solver is fully implicit in time and efficiently resolves the nonlinear temperature dependence at each time step. The high-order (HO) solver utilizes exponentially convergent Monte Carlo (ECMC) to give a globally accurate solution for the angular intensity to a fixed-source pure-absorber transport problem. This global solution is used tomore » compute consistency terms, which require the HO and LO solutions to converge toward the same solution. The use of ECMC allows for the efficient reduction of statistical noise in the Monte Carlo solution, reducing inaccuracies introduced through the LO consistency terms. Finally, we compare results with an implicit Monte Carlo code for one-dimensional gray test problems and demonstrate the efficiency of ECMC over standard Monte Carlo in this HOLO algorithm.« less

Opera: reconstructing optimal genomic scaffolds with high-throughput paired-end sequences.

PubMed

Gao, Song; Sung, Wing-Kin; Nagarajan, Niranjan

2011-11-01

Scaffolding, the problem of ordering and orienting contigs, typically using paired-end reads, is a crucial step in the assembly of high-quality draft genomes. Even as sequencing technologies and mate-pair protocols have improved significantly, scaffolding programs still rely on heuristics, with no guarantees on the quality of the solution. In this work, we explored the feasibility of an exact solution for scaffolding and present a first tractable solution for this problem (Opera). We also describe a graph contraction procedure that allows the solution to scale to large scaffolding problems and demonstrate this by scaffolding several large real and synthetic datasets. In comparisons with existing scaffolders, Opera simultaneously produced longer and more accurate scaffolds demonstrating the utility of an exact approach. Opera also incorporates an exact quadratic programming formulation to precisely compute gap sizes (Availability: http://sourceforge.net/projects/operasf/ ).

Opera: Reconstructing Optimal Genomic Scaffolds with High-Throughput Paired-End Sequences

PubMed Central

Gao, Song; Sung, Wing-Kin

2011-01-01

Abstract Scaffolding, the problem of ordering and orienting contigs, typically using paired-end reads, is a crucial step in the assembly of high-quality draft genomes. Even as sequencing technologies and mate-pair protocols have improved significantly, scaffolding programs still rely on heuristics, with no guarantees on the quality of the solution. In this work, we explored the feasibility of an exact solution for scaffolding and present a first tractable solution for this problem (Opera). We also describe a graph contraction procedure that allows the solution to scale to large scaffolding problems and demonstrate this by scaffolding several large real and synthetic datasets. In comparisons with existing scaffolders, Opera simultaneously produced longer and more accurate scaffolds demonstrating the utility of an exact approach. Opera also incorporates an exact quadratic programming formulation to precisely compute gap sizes (Availability: http://sourceforge.net/projects/operasf/). PMID:21929371

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

Pauli, Adam T; Robertson, Raymond E; Branthaver, Jan F

A system for determining parameters and compatibility of a substance such as an asphalt or other petroleum substance uses titration to highly accurately determine one or more flocculation occurrences and is especially applicable to the determination or use of Heithaus parameters and optimal mixing of various asphalt stocks. In a preferred embodiment, automated titration in an oxygen gas exclusive system and further using spectrophotometric analysis (2-8) of solution turbidity is presented. A reversible titration technique enabling in-situ titration measurement of various solution concentrations is also presented.

Unsteady Boundary-Layer Flow over Jerked Plate Moving in a Free Stream of Viscoelastic Fluid

PubMed Central

Mehmood, Ahmer; Ali, Asif; Saleem, Najma

2014-01-01

This study aims to investigate the unsteady boundary-layer flow of a viscoelastic non-Newtonian fluid over a flat surface. The plate is suddenly jerked to move with uniform velocity in a uniform stream of non-Newtonian fluid. Purely analytic solution to governing nonlinear equation is obtained. The solution is highly accurate and valid for all values of the dimensionless time 0 ≤ τ < ∞. Flow properties of the viscoelastic fluid are discussed through graphs. PMID:24892060

Elementary solutions of coupled model equations in the kinetic theory of gases

NASA Technical Reports Server (NTRS)

Kriese, J. T.; Siewert, C. E.; Chang, T. S.

1974-01-01

The method of elementary solutions is employed to solve two coupled integrodifferential equations sufficient for determining temperature-density effects in a linearized BGK model in the kinetic theory of gases. Full-range completeness and orthogonality theorems are proved for the developed normal modes and the infinite-medium Green's function is constructed as an illustration of the full-range formalism. The appropriate homogeneous matrix Riemann problem is discussed, and half-range completeness and orthogonality theorems are proved for a certain subset of the normal modes. The required existence and uniqueness theorems relevant to the H matrix, basic to the half-range analysis, are proved, and an accurate and efficient computational method is discussed. The half-space temperature-slip problem is solved analytically, and a highly accurate value of the temperature-slip coefficient is reported.

Simulation and analysis of airborne antenna radiation patterns

NASA Technical Reports Server (NTRS)

Kim, J. J.; Burnside, Walter D.

1984-01-01

The objective is to develop an accurate and efficient analytic solution for predicting high frequency radiation patterns of fuselage-mounted airborne antennas. This is an analytic study of airborne antenna patterns using the Uniform Geometrical Theory of Diffraction (UTD). The aircraft is modeled in its most basic form so that the solution is applicable to general-type aircraft. The fuselage is modeled as a perfectly conducting composite ellipsoid; whereas, the wings, stabilizers, nose, fuel tanks, and engines, are simulated as perfectly conducting flat plates that can be attached to the fuselage and/or to each other. The composite-ellipsoid fuselage model is necessary to successfully simulate the wide variety of real world fuselage shapes. Since the antenna is mounted on the fuselage, it has a dominant effect on the resulting radiation pattern so it must be simulated accurately, especially near the antenna. Various radiation patterns are calculated for commercial, private, and military aircraft, and the Space Shuttle Orbiter. The application of this solution to numerous practical airborne antenna problems illustrates its versatility and design capability. In most cases, the solution accuracy is verified by the comparisons between the calculated and measured data.

Interference effects in phased beam tracing using exact half-space solutions.

PubMed

Boucher, Matthew A; Pluymers, Bert; Desmet, Wim

2016-12-01

Geometrical acoustics provides a correct solution to the wave equation for rectangular rooms with rigid boundaries and is an accurate approximation at high frequencies with nearly hard walls. When interference effects are important, phased geometrical acoustics is employed in order to account for phase shifts due to propagation and reflection. Error increases, however, with more absorption, complex impedance values, grazing incidence, smaller volumes and lower frequencies. Replacing the plane wave reflection coefficient with a spherical one reduces the error but results in slower convergence. Frequency-dependent stopping criteria are then applied to avoid calculating higher order reflections for frequencies that have already converged. Exact half-space solutions are used to derive two additional spherical wave reflection coefficients: (i) the Sommerfeld integral, consisting of a plane wave decomposition of a point source and (ii) a line of image sources located at complex coordinates. Phased beam tracing using exact half-space solutions agrees well with the finite element method for rectangular rooms with absorbing boundaries, at low frequencies and for rooms with different aspect ratios. Results are accurate even for long source-to-receiver distances. Finally, the crossover frequency between the plane and spherical wave reflection coefficients is discussed.

A high-order 3D spectral difference solver for simulating flows about rotating geometries

NASA Astrophysics Data System (ADS)

Zhang, Bin; Liang, Chunlei

2017-11-01

Fluid flows around rotating geometries are ubiquitous. For example, a spinning ping pong ball can quickly change its trajectory in an air flow; a marine propeller can provide enormous amount of thrust to a ship. It has been a long-time challenge to accurately simulate these flows. In this work, we present a high-order and efficient 3D flow solver based on unstructured spectral difference (SD) method and a novel sliding-mesh method. In the SD method, solution and fluxes are reconstructed using tensor products of 1D polynomials and the equations are solved in differential-form, which leads to high-order accuracy and high efficiency. In the sliding-mesh method, a computational domain is decomposed into non-overlapping subdomains. Each subdomain can enclose a geometry and can rotate relative to its neighbor, resulting in nonconforming sliding interfaces. A curved dynamic mortar approach is designed for communication on these interfaces. In this approach, solutions and fluxes are projected from cell faces to mortars to compute common values which are then projected back to ensures continuity and conservation. Through theoretical analysis and numerical tests, it is shown that this solver is conservative, free-stream preservative, and high-order accurate in both space and time.

Numerical simulation of magmatic hydrothermal systems

USGS Publications Warehouse

Ingebritsen, S.E.; Geiger, S.; Hurwitz, S.; Driesner, T.

2010-01-01

The dynamic behavior of magmatic hydrothermal systems entails coupled and nonlinear multiphase flow, heat and solute transport, and deformation in highly heterogeneous media. Thus, quantitative analysis of these systems depends mainly on numerical solution of coupled partial differential equations and complementary equations of state (EOS). The past 2 decades have seen steady growth of computational power and the development of numerical models that have eliminated or minimized the need for various simplifying assumptions. Considerable heuristic insight has been gained from process-oriented numerical modeling. Recent modeling efforts employing relatively complete EOS and accurate transport calculations have revealed dynamic behavior that was damped by linearized, less accurate models, including fluid property control of hydrothermal plume temperatures and three-dimensional geometries. Other recent modeling results have further elucidated the controlling role of permeability structure and revealed the potential for significant hydrothermally driven deformation. Key areas for future reSearch include incorporation of accurate EOS for the complete H2O-NaCl-CO2 system, more realistic treatment of material heterogeneity in space and time, realistic description of large-scale relative permeability behavior, and intercode benchmarking comparisons. Copyright 2010 by the American Geophysical Union.

A compatible high-order meshless method for the Stokes equations with applications to suspension flows

NASA Astrophysics Data System (ADS)

Trask, Nathaniel; Maxey, Martin; Hu, Xiaozhe

2018-02-01

A stable numerical solution of the steady Stokes problem requires compatibility between the choice of velocity and pressure approximation that has traditionally proven problematic for meshless methods. In this work, we present a discretization that couples a staggered scheme for pressure approximation with a divergence-free velocity reconstruction to obtain an adaptive, high-order, finite difference-like discretization that can be efficiently solved with conventional algebraic multigrid techniques. We use analytic benchmarks to demonstrate equal-order convergence for both velocity and pressure when solving problems with curvilinear geometries. In order to study problems in dense suspensions, we couple the solution for the flow to the equations of motion for freely suspended particles in an implicit monolithic scheme. The combination of high-order accuracy with fully-implicit schemes allows the accurate resolution of stiff lubrication forces directly from the solution of the Stokes problem without the need to introduce sub-grid lubrication models.

Spatial adaptation procedures on tetrahedral meshes for unsteady aerodynamic flow calculations

NASA Technical Reports Server (NTRS)

Rausch, Russ D.; Batina, John T.; Yang, Henry T. Y.

1993-01-01

Spatial adaptation procedures for the accurate and efficient solution of steady and unsteady inviscid flow problems are described. The adaptation procedures were developed and implemented within a three-dimensional, unstructured-grid, upwind-type Euler code. These procedures involve mesh enrichment and mesh coarsening to either add points in high gradient regions of the flow or remove points where they are not needed, respectively, to produce solutions of high spatial accuracy at minimal computational cost. A detailed description of the enrichment and coarsening procedures are presented and comparisons with experimental data for an ONERA M6 wing and an exact solution for a shock-tube problem are presented to provide an assessment of the accuracy and efficiency of the capability. Steady and unsteady results, obtained using spatial adaptation procedures, are shown to be of high spatial accuracy, primarily in that discontinuities such as shock waves are captured very sharply.

Spatial adaptation procedures on tetrahedral meshes for unsteady aerodynamic flow calculations

NASA Technical Reports Server (NTRS)

Rausch, Russ D.; Batina, John T.; Yang, Henry T. Y.

1993-01-01

Spatial adaptation procedures for the accurate and efficient solution of steady and unsteady inviscid flow problems are described. The adaptation procedures were developed and implemented within a three-dimensional, unstructured-grid, upwind-type Euler code. These procedures involve mesh enrichment and mesh coarsening to either add points in high gradient regions of the flow or remove points where they are not needed, respectively, to produce solutions of high spatial accuracy at minimal computational cost. The paper gives a detailed description of the enrichment and coarsening procedures and presents comparisons with experimental data for an ONERA M6 wing and an exact solution for a shock-tube problem to provide an assessment of the accuracy and efficiency of the capability. Steady and unsteady results, obtained using spatial adaptation procedures, are shown to be of high spatial accuracy, primarily in that discontinuities such as shock waves are captured very sharply.

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.

1H NMR quantification in very dilute toxin solutions: application to anatoxin-a analysis.

PubMed

Dagnino, Denise; Schripsema, Jan

2005-08-01

A complete procedure is described for the extraction, detection and quantification of anatoxin-a in biological samples. Anatoxin-a is extracted from biomass by a routine acid base extraction. The extract is analysed by GC-MS, without the need of derivatization, with a detection limit of 0.5 ng. A method was developed for the accurate quantification of anatoxin-a in the standard solution to be used for the calibration of the GC analysis. 1H NMR allowed the accurate quantification of microgram quantities of anatoxin-a. The accurate quantification of compounds in standard solutions is rarely discussed, but for compounds like anatoxin-a (toxins with prices in the range of a million dollar a gram), of which generally only milligram quantities or less are available, this factor in the quantitative analysis is certainly not trivial. The method that was developed can easily be adapted for the accurate quantification of other toxins in very dilute solutions.

High Order Accurate Algorithms for Shocks, Rapidly Changing Solutions and Multiscale Problems

DTIC Science & Technology

2014-11-13

for front propagation with obstacles, and homotopy method for steady states. Applications include high order simulations for 3D gaseous detonations ...obstacles, and homotopy method for steady states. Applications include high order simulations for 3D gaseous detonations , sound generation study via... detonation waves, Combustion and Flame, (02 2013): 0. doi: 10.1016/j.combustflame.2012.10.002 Yang Yang, Ishani Roy, Chi-Wang Shu, Li-Zhi Fang. THE

Rapid and high-precision measurement of sulfur isotope and sulfur concentration in sediment pore water by multi-collector inductively coupled plasma mass spectrometry.

PubMed

Bian, Xiao-Peng; Yang, Tao; Lin, An-Jun; Jiang, Shao-Yong

2015-01-01

We have developed a technique for the rapid, precise and accurate determination of sulfur isotopes (δ(34)S) by MC-ICP-MS applicable to a range of sulfur-bearing solutions of different sulfur content. The 10 ppm Alfa-S solution (ammonium sulfate solution, working standard of the lab of the authors) was used to bracket other Alfa-S solutions of different concentrations and the measured δ(34)SV-CDT values of Alfa-S solutions deviate from the reference value to varying degrees (concentration effect). The stability of concentration effect has been verified and a correction curve has been constructed based on Alfa-S solutions to correct measured δ(34)SV-CDT values. The curve has been applied to AS solutions (dissolved ammonium sulfate from the lab of the authors) and pore water samples successfully, validating the reliability of our analytical method. This method also enables us to measure the sulfur concentration simultaneously when analyzing the sulfur isotope composition. There is a strong linear correlation (R(2)>0.999) between the sulfur concentrations and the intensity ratios of samples and the standard. We have constructed a regression curve based on Alfa-S solutions and this curve has been successfully used to determine sulfur concentrations of AS solutions and pore water samples. The analytical technique presented here enable rapid, precise and accurate S isotope measurement for a wide range of sulfur-bearing solutions - in particular for pore water samples with complex matrix and varying sulfur concentrations. Also, simultaneous measurement of sulfur concentrations is available. Copyright © 2014 Elsevier B.V. All rights reserved.

Terahertz microfluidic chips for detection of amino acids in aqueous solutions

NASA Astrophysics Data System (ADS)

Su, Bo; Zhang, Cong; Fan, Ning; Zhang, Cunlin

2016-11-01

Microfluidic technology can control the fluidic thickness accurately in less than 100 micrometers. So the combination of terahertz (THz) and microfluidic technology becomes one of the most interesting directions towards biological detection. We designed microfluidic chips for terahertz spectroscopy of biological samples in aqueous solutions. Using the terahertz time-domain spectroscopy (THz-TDS) system, we experimentally measured the transmittance of the chips and the THz absorption spectra of L-threonine and L-arginine, respectively. The results indicated the feasibility of performing high sensitivity THz spectroscopy of amino acids solutions. Therefore, the microfluidic chips can realize real-time and label-free measurement for biochemistry samples in THz-TDS system.

Streamlined system for purifying and quantifying a diverse library of compounds and the effect of compound concentration measurements on the accurate interpretation of biological assay results.

PubMed

Popa-Burke, Ioana G; Issakova, Olga; Arroway, James D; Bernasconi, Paul; Chen, Min; Coudurier, Louis; Galasinski, Scott; Jadhav, Ajit P; Janzen, William P; Lagasca, Dennis; Liu, Darren; Lewis, Roderic S; Mohney, Robert P; Sepetov, Nikolai; Sparkman, Darren A; Hodge, C Nicholas

2004-12-15

As part of an overall systems approach to generating highly accurate screening data across large numbers of compounds and biological targets, we have developed and implemented streamlined methods for purifying and quantitating compounds at various stages of the screening process, coupled with automated "traditional" storage methods (DMSO, -20 degrees C). Specifically, all of the compounds in our druglike library are purified by LC/MS/UV and are then controlled for identity and concentration in their respective DMSO stock solutions by chemiluminescent nitrogen detection (CLND)/evaporative light scattering detection (ELSD) and MS/UV. In addition, the compound-buffer solutions used in the various biological assays are quantitated by LC/UV/CLND to determine the concentration of compound actually present during screening. Our results show that LC/UV/CLND/ELSD/MS is a widely applicable method that can be used to purify, quantitate, and identify most small organic molecules from compound libraries. The LC/UV/CLND technique is a simple and sensitive method that can be easily and cost-effectively employed to rapidly determine the concentrations of even small amounts of any N-containing compound in aqueous solution. We present data to establish error limits for concentration determination that are well within the overall variability of the screening process. This study demonstrates that there is a significant difference between the predicted amount of soluble compound from stock DMSO solutions following dilution into assay buffer and the actual amount present in assay buffer solutions, even at the low concentrations employed for the assays. We also demonstrate that knowledge of the concentrations of compounds to which the biological target is exposed is critical for accurate potency determinations. Accurate potency values are in turn particularly important for drug discovery, for understanding structure-activity relationships, and for building useful empirical models of protein-ligand interactions. Our new understanding of relative solubility demonstrates that most, if not all, decisions that are made in early discovery are based upon missing or inaccurate information. Finally, we demonstrate that careful control of compound handling and concentration, coupled with accurate assay methods, allows the use of both positive and negative data in analyzing screening data sets for structure-activity relationships that determine potency and selectivity.

Second-order accurate nonoscillatory schemes for scalar conservation laws

NASA Technical Reports Server (NTRS)

Huynh, Hung T.

1989-01-01

Explicit finite difference schemes for the computation of weak solutions of nonlinear scalar conservation laws is presented and analyzed. These schemes are uniformly second-order accurate and nonoscillatory in the sense that the number of extrema of the discrete solution is not increasing in time.

Winnerless competition principle and prediction of the transient dynamics in a Lotka-Volterra model

NASA Astrophysics Data System (ADS)

Afraimovich, Valentin; Tristan, Irma; Huerta, Ramon; Rabinovich, Mikhail I.

2008-12-01

Predicting the evolution of multispecies ecological systems is an intriguing problem. A sufficiently complex model with the necessary predicting power requires solutions that are structurally stable. Small variations of the system parameters should not qualitatively perturb its solutions. When one is interested in just asymptotic results of evolution (as time goes to infinity), then the problem has a straightforward mathematical image involving simple attractors (fixed points or limit cycles) of a dynamical system. However, for an accurate prediction of evolution, the analysis of transient solutions is critical. In this paper, in the framework of the traditional Lotka-Volterra model (generalized in some sense), we show that the transient solution representing multispecies sequential competition can be reproducible and predictable with high probability.

Winnerless competition principle and prediction of the transient dynamics in a Lotka-Volterra model.

PubMed

Afraimovich, Valentin; Tristan, Irma; Huerta, Ramon; Rabinovich, Mikhail I

2008-12-01

Predicting the evolution of multispecies ecological systems is an intriguing problem. A sufficiently complex model with the necessary predicting power requires solutions that are structurally stable. Small variations of the system parameters should not qualitatively perturb its solutions. When one is interested in just asymptotic results of evolution (as time goes to infinity), then the problem has a straightforward mathematical image involving simple attractors (fixed points or limit cycles) of a dynamical system. However, for an accurate prediction of evolution, the analysis of transient solutions is critical. In this paper, in the framework of the traditional Lotka-Volterra model (generalized in some sense), we show that the transient solution representing multispecies sequential competition can be reproducible and predictable with high probability.

Tetrahedral-Mesh Simulation of Turbulent Flows with the Space-Time Conservative Schemes

NASA Technical Reports Server (NTRS)

Chang, Chau-Lyan; Venkatachari, Balaji; Cheng, Gary C.

2015-01-01

Direct numerical simulations of turbulent flows are predominantly carried out using structured, hexahedral meshes despite decades of development in unstructured mesh methods. Tetrahedral meshes offer ease of mesh generation around complex geometries and the potential of an orientation free grid that would provide un-biased small-scale dissipation and more accurate intermediate scale solutions. However, due to the lack of consistent multi-dimensional numerical formulations in conventional schemes for triangular and tetrahedral meshes at the cell interfaces, numerical issues exist when flow discontinuities or stagnation regions are present. The space-time conservative conservation element solution element (CESE) method - due to its Riemann-solver-free shock capturing capabilities, non-dissipative baseline schemes, and flux conservation in time as well as space - has the potential to more accurately simulate turbulent flows using unstructured tetrahedral meshes. To pave the way towards accurate simulation of shock/turbulent boundary-layer interaction, a series of wave and shock interaction benchmark problems that increase in complexity, are computed in this paper with triangular/tetrahedral meshes. Preliminary computations for the normal shock/turbulence interactions are carried out with a relatively coarse mesh, by direct numerical simulations standards, in order to assess other effects such as boundary conditions and the necessity of a buffer domain. The results indicate that qualitative agreement with previous studies can be obtained for flows where, strong shocks co-exist along with unsteady waves that display a broad range of scales, with a relatively compact computational domain and less stringent requirements for grid clustering near the shock. With the space-time conservation properties, stable solutions without any spurious wave reflections can be obtained without a need for buffer domains near the outflow/farfield boundaries. Computational results for the isotropic turbulent flow decay, at a relatively high turbulent Mach number, show a nicely behaved spectral decay rate for medium to high wave numbers. The high-order CESE schemes offer very robust solutions even with the presence of strong shocks or widespread shocklets. The explicit formulation in conjunction with a close to unity theoretical upper Courant number bound has the potential to offer an efficient numerical framework for general compressible turbulent flow simulations with unstructured meshes.

Turbulence effects on volatilization rates of liquids and solutes

USGS Publications Warehouse

Lee, J.-F.; Chao, H.-P.; Chiou, C.T.; Manes, M.

2004-01-01

Volatilization rates of neat liquids (benzene, toluene, fluorobenzene, bromobenzene, ethylbenzene, m-xylene, o-xylene, o-dichlorobenzene, and 1-methylnaphthalene) and of solutes (phenol, m-cresol, benzene, toluene, ethylbenzene, o-xylene, and ethylene dibromide) from dilute water solutions have been measured in the laboratory over a wide range of air speeds and water-stirring rates. The overall transfer coefficients (KL) for individual solutes are independent of whether they are in single- or multi-solute solutions. The gas-film transfer coefficients (kG) for solutes in the two-film model, which have hitherto been estimated by extrapolation from reference coefficients, can now be determined directly from the volatilization rates of neatliquids through anew algorithm. The associated liquid-film transfer coefficients (KL) can then be obtained from measured KL and kG values and solute Henry law constants (H). This approach provides a novel means for checking the precision of any kL and kG estimation methods for ultimate prediction of KL. The improved kG estimation enables accurate K L predictions for low-volatility (i.e., low-H) solutes where K L and kGH are essentially equal. In addition, the prediction of KL values for high-volatility (i.e., high-H) solutes, where KL ??? kL, is also improved by using appropriate reference kL values.

High-throughput measurement of polymer film thickness using optical dyes

NASA Astrophysics Data System (ADS)

Grunlan, Jaime C.; Mehrabi, Ali R.; Ly, Tien

2005-01-01

Optical dyes were added to polymer solutions in an effort to create a technique for high-throughput screening of dry polymer film thickness. Arrays of polystyrene films, cast from a toluene solution, containing methyl red or solvent green were used to demonstrate the feasibility of this technique. Measurements of the peak visible absorbance of each film were converted to thickness using the Beer-Lambert relationship. These absorbance-based thickness calculations agreed within 10% of thickness measured using a micrometer for polystyrene films that were 10-50 µm. At these thicknesses it is believed that the absorbance values are actually more accurate. At least for this solvent-based system, thickness was shown to be accurately measured in a high-throughput manner that could potentially be applied to other equivalent systems. Similar water-based films made with poly(sodium 4-styrenesulfonate) dyed with malachite green oxalate or congo red did not show the same level of agreement with the micrometer measurements. Extensive phase separation between polymer and dye resulted in inflated absorbance values and calculated thickness that was often more than 25% greater than that measured with the micrometer. Only at thicknesses below 15 µm could reasonable accuracy be achieved for the water-based films.

Using contrasting cases to improve self-assessment in physics learning

NASA Astrophysics Data System (ADS)

Jax, Jared Michael

Accurate self-assessment (SA) is widely regarded as a valuable tool for conducting scientific work, although there is growing concern that students present difficulties in accurately assessing their own learning. For students, the challenge of accurately self-assessing their work prevents them from effectively critiquing their own knowledge and skills, and making corrections when necessary to improve their performance. An overwhelming majority of researchers have acknowledged the importance of developing and practicing the necessary reflective skills SA in science, yet it is rarely a focus of daily instruction leading to students typically overestimate their abilities. In an effort to provide a pragmatic approach to overcoming these deficiencies, this study will demonstrate the effect of using positive and negative examples of solutions (contrasting cases) on performance and accuracy of SA when compared to student who are only shown positive examples of solutions. The work described here sought, first, to establish the areas of flawed SA that introductory high school physics students experience when studying circuitry, and, second, to examine how giving students Content Knowledge in addition to Positive and Negative Examples focused on helping them self-assess might help overcome these deficiencies. In doing so, this work highlights the positive impact that these types of support have in significantly increasing student performance, SA accuracy, and the ability to evaluate solutions in physics education.

Fast determination of the spatially distributed photon fluence for light dose evaluation of PDT

NASA Astrophysics Data System (ADS)

Zhao, Kuanxin; Chen, Weiting; Li, Tongxin; Yan, Panpan; Qin, Zhuanping; Zhao, Huijuan

2018-02-01

Photodynamic therapy (PDT) has shown superiorities of noninvasiveness and high-efficiency in the treatment of early-stage skin cancer. Rapid and accurate determination of spatially distributed photon fluence in turbid tissue is essential for the dosimetry evaluation of PDT. It is generally known that photon fluence can be accurately obtained by Monte Carlo (MC) methods, while too much time would be consumed especially for complex light source mode or online real-time dosimetry evaluation of PDT. In this work, a method to rapidly calculate spatially distributed photon fluence in turbid medium is proposed implementing a classical perturbation and iteration theory on mesh Monte Carlo (MMC). In the proposed method, photon fluence can be obtained by superposing a perturbed and iterative solution caused by the defects in turbid medium to an unperturbed solution for the background medium and therefore repetitive MMC simulations can be avoided. To validate the method, a non-melanoma skin cancer model is carried out. The simulation results show the solution of photon fluence can be obtained quickly and correctly by perturbation algorithm.

Insight solutions are correct more often than analytic solutions

PubMed Central

Salvi, Carola; Bricolo, Emanuela; Kounios, John; Bowden, Edward; Beeman, Mark

2016-01-01

How accurate are insights compared to analytical solutions? In four experiments, we investigated how participants’ solving strategies influenced their solution accuracies across different types of problems, including one that was linguistic, one that was visual and two that were mixed visual-linguistic. In each experiment, participants’ self-judged insight solutions were, on average, more accurate than their analytic ones. We hypothesised that insight solutions have superior accuracy because they emerge into consciousness in an all-or-nothing fashion when the unconscious solving process is complete, whereas analytic solutions can be guesses based on conscious, prematurely terminated, processing. This hypothesis is supported by the finding that participants’ analytic solutions included relatively more incorrect responses (i.e., errors of commission) than timeouts (i.e., errors of omission) compared to their insight responses. PMID:27667960

Computational tool for the early screening of monoclonal antibodies for their viscosities

PubMed Central

Agrawal, Neeraj J; Helk, Bernhard; Kumar, Sandeep; Mody, Neil; Sathish, Hasige A.; Samra, Hardeep S.; Buck, Patrick M; Li, Li; Trout, Bernhardt L

2016-01-01

Highly concentrated antibody solutions often exhibit high viscosities, which present a number of challenges for antibody-drug development, manufacturing and administration. The antibody sequence is a key determinant for high viscosity of highly concentrated solutions; therefore, a sequence- or structure-based tool that can identify highly viscous antibodies from their sequence would be effective in ensuring that only antibodies with low viscosity progress to the development phase. Here, we present a spatial charge map (SCM) tool that can accurately identify highly viscous antibodies from their sequence alone (using homology modeling to determine the 3-dimensional structures). The SCM tool has been extensively validated at 3 different organizations, and has proved successful in correctly identifying highly viscous antibodies. As a quantitative tool, SCM is amenable to high-throughput automated analysis, and can be effectively implemented during the antibody screening or engineering phase for the selection of low-viscosity antibodies. PMID:26399600

Development of the Glass Electrode and the pH Response

ERIC Educational Resources Information Center

Graham, Daniel J.; Jaselskis, Bruno; Moore, Carl E.

2013-01-01

The glass electrode is the most commonly used device to access the pH of an aqueous solution. It attains highly accurate measurements via simple and well-established procedures. However, the reasons why the glass electrode potential scales with hydrogen ion concentration according to almost Nernstian potential values have been long-standing…

An equation-free probabilistic steady-state approximation: dynamic application to the stochastic simulation of biochemical reaction networks.

PubMed

Salis, Howard; Kaznessis, Yiannis N

2005-12-01

Stochastic chemical kinetics more accurately describes the dynamics of "small" chemical systems, such as biological cells. Many real systems contain dynamical stiffness, which causes the exact stochastic simulation algorithm or other kinetic Monte Carlo methods to spend the majority of their time executing frequently occurring reaction events. Previous methods have successfully applied a type of probabilistic steady-state approximation by deriving an evolution equation, such as the chemical master equation, for the relaxed fast dynamics and using the solution of that equation to determine the slow dynamics. However, because the solution of the chemical master equation is limited to small, carefully selected, or linear reaction networks, an alternate equation-free method would be highly useful. We present a probabilistic steady-state approximation that separates the time scales of an arbitrary reaction network, detects the convergence of a marginal distribution to a quasi-steady-state, directly samples the underlying distribution, and uses those samples to accurately predict the state of the system, including the effects of the slow dynamics, at future times. The numerical method produces an accurate solution of both the fast and slow reaction dynamics while, for stiff systems, reducing the computational time by orders of magnitude. The developed theory makes no approximations on the shape or form of the underlying steady-state distribution and only assumes that it is ergodic. We demonstrate the accuracy and efficiency of the method using multiple interesting examples, including a highly nonlinear protein-protein interaction network. The developed theory may be applied to any type of kinetic Monte Carlo simulation to more efficiently simulate dynamically stiff systems, including existing exact, approximate, or hybrid stochastic simulation techniques.

Large-scale 3D geoelectromagnetic modeling using parallel adaptive high-order finite element method

DOE PAGES

Grayver, Alexander V.; Kolev, Tzanio V.

2015-11-01

Here, we have investigated the use of the adaptive high-order finite-element method (FEM) for geoelectromagnetic modeling. Because high-order FEM is challenging from the numerical and computational points of view, most published finite-element studies in geoelectromagnetics use the lowest order formulation. Solution of the resulting large system of linear equations poses the main practical challenge. We have developed a fully parallel and distributed robust and scalable linear solver based on the optimal block-diagonal and auxiliary space preconditioners. The solver was found to be efficient for high finite element orders, unstructured and nonconforming locally refined meshes, a wide range of frequencies, largemore » conductivity contrasts, and number of degrees of freedom (DoFs). Furthermore, the presented linear solver is in essence algebraic; i.e., it acts on the matrix-vector level and thus requires no information about the discretization, boundary conditions, or physical source used, making it readily efficient for a wide range of electromagnetic modeling problems. To get accurate solutions at reduced computational cost, we have also implemented goal-oriented adaptive mesh refinement. The numerical tests indicated that if highly accurate modeling results were required, the high-order FEM in combination with the goal-oriented local mesh refinement required less computational time and DoFs than the lowest order adaptive FEM.« less

Large-scale 3D geoelectromagnetic modeling using parallel adaptive high-order finite element method

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

Grayver, Alexander V.; Kolev, Tzanio V.

Here, we have investigated the use of the adaptive high-order finite-element method (FEM) for geoelectromagnetic modeling. Because high-order FEM is challenging from the numerical and computational points of view, most published finite-element studies in geoelectromagnetics use the lowest order formulation. Solution of the resulting large system of linear equations poses the main practical challenge. We have developed a fully parallel and distributed robust and scalable linear solver based on the optimal block-diagonal and auxiliary space preconditioners. The solver was found to be efficient for high finite element orders, unstructured and nonconforming locally refined meshes, a wide range of frequencies, largemore » conductivity contrasts, and number of degrees of freedom (DoFs). Furthermore, the presented linear solver is in essence algebraic; i.e., it acts on the matrix-vector level and thus requires no information about the discretization, boundary conditions, or physical source used, making it readily efficient for a wide range of electromagnetic modeling problems. To get accurate solutions at reduced computational cost, we have also implemented goal-oriented adaptive mesh refinement. The numerical tests indicated that if highly accurate modeling results were required, the high-order FEM in combination with the goal-oriented local mesh refinement required less computational time and DoFs than the lowest order adaptive FEM.« less

High-Order Central WENO Schemes for 1D Hamilton-Jacobi Equations

NASA Technical Reports Server (NTRS)

Bryson, Steve; Levy, Doron; Biegel, Bryan A. (Technical Monitor)

2002-01-01

In this paper we derive fully-discrete Central WENO (CWENO) schemes for approximating solutions of one dimensional Hamilton-Jacobi (HJ) equations, which combine our previous works. We introduce third and fifth-order accurate schemes, which are the first central schemes for the HJ equations of order higher than two. The core ingredient is the derivation of our schemes is a high-order CWENO reconstructions in space.

2nd-Order CESE Results For C1.4: Vortex Transport by Uniform Flow

NASA Technical Reports Server (NTRS)

Friedlander, David J.

2015-01-01

The Conservation Element and Solution Element (CESE) method was used as implemented in the NASA research code ez4d. The CESE method is a time accurate formulation with flux-conservation in both space and time. The method treats the discretized derivatives of space and time identically and while the 2nd-order accurate version was used, high-order versions exist, the 2nd-order accurate version was used. In regards to the ez4d code, it is an unstructured Navier-Stokes solver coded in C++ with serial and parallel versions available. As part of its architecture, ez4d has the capability to utilize multi-thread and Messaging Passage Interface (MPI) for parallel runs.

High-temperature experimental and thermodynamic modelling research on the pyrometallurgical processing of copper

NASA Astrophysics Data System (ADS)

Hidayat, Taufiq; Shishin, Denis; Decterov, Sergei A.; Hayes, Peter C.; Jak, Evgueni

2017-01-01

Uncertainty in the metal price and competition between producers mean that the daily operation of a smelter needs to target high recovery of valuable elements at low operating cost. Options for the improvement of the plant operation can be examined and decision making can be informed based on accurate information from laboratory experimentation coupled with predictions using advanced thermodynamic models. Integrated high-temperature experimental and thermodynamic modelling research on phase equilibria and thermodynamics of copper-containing systems have been undertaken at the Pyrometallurgy Innovation Centre (PYROSEARCH). The experimental phase equilibria studies involve high-temperature equilibration, rapid quenching and direct measurement of phase compositions using electron probe X-ray microanalysis (EPMA). The thermodynamic modelling deals with the development of accurate thermodynamic database built through critical evaluation of experimental data, selection of solution models, and optimization of models parameters. The database covers the Al-Ca-Cu-Fe-Mg-O-S-Si chemical system. The gas, slag, matte, liquid and solid metal phases, spinel solid solution as well as numerous solid oxide and sulphide phases are included. The database works within the FactSage software environment. Examples of phase equilibria data and thermodynamic models of selected systems, as well as possible implementation of the research outcomes to selected copper making processes are presented.

Numerical simulation of the flow about the F-18 HARV at high angle of attack

NASA Technical Reports Server (NTRS)

Murman, Scott M.

1994-01-01

As part of NASA's High Alpha Technology Program, research has been aimed at developing and extending numerical methods to accurately predict the high Reynolds number flow about the NASA F-18 High Alpha Research Vehicle (HARV) at large angles of attack. The HARV aircraft is equipped with a bidirectional thrust vectoring unit which enables stable, controlled flight through 70 deg angle of attack. Currently, high-fidelity numerical solutions for the flow about the HARV have been obtained at alpha = 30 deg, and validated against flight-test data. It is planned to simulate the flow about the HARV through alpha = 60 deg, and obtain solutions of the same quality as those at the lower angles of attack. This report presents the status of work aimed at extending the HARV computations to the extreme angle of attack range.

A high resolution model of linear trend in mass variations from DMT-2: Added value of accounting for coloured noise in GRACE data

NASA Astrophysics Data System (ADS)

Farahani, Hassan H.; Ditmar, Pavel; Inácio, Pedro; Didova, Olga; Gunter, Brian; Klees, Roland; Guo, Xiang; Guo, Jing; Sun, Yu; Liu, Xianglin; Zhao, Qile; Riva, Riccardo

2017-01-01

We present a high resolution model of the linear trend in the Earth's mass variations based on DMT-2 (Delft Mass Transport model, release 2). DMT-2 was produced primarily from K-Band Ranging (KBR) data of the Gravity Recovery And Climate Experiment (GRACE). It comprises a time series of monthly solutions complete to spherical harmonic degree 120. A novel feature in its production was the accurate computation and incorporation of stochastic properties of coloured noise when processing KBR data. The unconstrained DMT-2 monthly solutions are used to estimate the linear trend together with a bias, as well as annual and semi-annual sinusoidal terms. The linear term is further processed with an anisotropic Wiener filter, which uses full noise and signal covariance matrices. Given the fact that noise in an unconstrained model of the trend is reduced substantially as compared to monthly solutions, the Wiener filter associated with the trend is much less aggressive compared to a Wiener filter applied to monthly solutions. Consequently, the trend estimate shows an enhanced spatial resolution. It allows signals in relatively small water bodies, such as Aral sea and Ladoga lake, to be detected. Over the ice sheets, it allows for a clear identification of signals associated with some outlet glaciers or their groups. We compare the obtained trend estimate with the ones from the CSR-RL05 model using (i) the same approach based on monthly noise covariance matrices and (ii) a commonly-used approach based on the DDK-filtered monthly solutions. We use satellite altimetry data as independent control data. The comparison demonstrates a high spatial resolution of the DMT-2 linear trend. We link this to the usage of high-accuracy monthly noise covariance matrices, which is due to an accurate computation and incorporation of coloured noise when processing KBR data. A preliminary comparison of the linear trend based on DMT-2 with that computed from GSFC_global_mascons_v01 reveals, among other, a high concentration of the signal along the coast for both models in areas like the ice sheets, Gulf of Alaska, and Iceland.

A split finite element algorithm for the compressible Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Baker, A. J.

1979-01-01

An accurate and efficient numerical solution algorithm is established for solution of the high Reynolds number limit of the Navier-Stokes equations governing the multidimensional flow of a compressible essentially inviscid fluid. Finite element interpolation theory is used within a dissipative formulation established using Galerkin criteria within the Method of Weighted Residuals. An implicit iterative solution algorithm is developed, employing tensor product bases within a fractional steps integration procedure, that significantly enhances solution economy concurrent with sharply reduced computer hardware demands. The algorithm is evaluated for resolution of steep field gradients and coarse grid accuracy using both linear and quadratic tensor product interpolation bases. Numerical solutions for linear and nonlinear, one, two and three dimensional examples confirm and extend the linearized theoretical analyses, and results are compared to competitive finite difference derived algorithms.

Ray Effect Mitigation Through Reference Frame Rotation

DOE PAGES

Tencer, John

2016-05-01

The discrete ordinates method is a popular and versatile technique for solving the radiative transport equation, a major drawback of which is the presence of ray effects. Mitigation of ray effects can yield significantly more accurate results and enhanced numerical stability for combined mode codes. Moreover, when ray effects are present, the solution is seen to be highly dependent upon the relative orientation of the geometry and the global reference frame. It is an undesirable property. A novel ray effect mitigation technique of averaging the computed solution for various reference frame orientations is proposed.

Percolation and epidemics in a two-dimensional small world

NASA Astrophysics Data System (ADS)

Newman, M. E.; Jensen, I.; Ziff, R. M.

2002-02-01

Percolation on two-dimensional small-world networks has been proposed as a model for the spread of plant diseases. In this paper we give an analytic solution of this model using a combination of generating function methods and high-order series expansion. Our solution gives accurate predictions for quantities such as the position of the percolation threshold and the typical size of disease outbreaks as a function of the density of ``shortcuts'' in the small-world network. Our results agree with scaling hypotheses and numerical simulations for the same model.

Solitary wave solutions and their interactions for fully nonlinear water waves with surface tension in the generalized Serre equations

NASA Astrophysics Data System (ADS)

Dutykh, Denys; Hoefer, Mark; Mitsotakis, Dimitrios

2018-04-01

Some effects of surface tension on fully nonlinear, long, surface water waves are studied by numerical means. The differences between various solitary waves and their interactions in subcritical and supercritical surface tension regimes are presented. Analytical expressions for new peaked traveling wave solutions are presented in the dispersionless case of critical surface tension. Numerical experiments are performed using a high-accurate finite element method based on smooth cubic splines and the four-stage, classical, explicit Runge-Kutta method of order 4.

9 CFR 96.13 - Uncertified casings; disinfection with hydrochloric acid.

Code of Federal Regulations, 2010 CFR

2010-01-01

...) Disinfect the casings in a solution made as follows: Dissolve 90 pounds common salt in 100 gallons water and... solution shall be discarded unless means are provided for accurately determining the loss of strength. In event means for accurately determining loss of strength are provided it will be permissible to restore...

Hypersonic flow analysis

NASA Technical Reports Server (NTRS)

Chow, Chuen-Yen; Ryan, James S.

1987-01-01

While the zonal grid system of Transonic Navier-Stokes (TNS) provides excellent modeling of complex geometries, improved shock capturing, and a higher Mach number range will be required if flows about hypersonic aircraft are to be modeled accurately. A computational fluid dynamics (CFD) code, the Compressible Navier-Stokes (CNS), is under development to combine the required high Mach number capability with the existing TNS geometry capability. One of several candidate flow solvers for inclusion in the CNS is that of F3D. This upwinding flow solver promises improved shock capturing, and more accurate hypersonic solutions overall, compared to the solver currently used in TNS.

High-resolution simulations of multi-phase flow in magmatic-hydrothermal systems with realistic fluid properties

NASA Astrophysics Data System (ADS)

Geiger, S.; Driesner, T.; Matthai, S.; Heinrich, C.

2002-12-01

Realistic modelling of multi-phase fluid flow, energy and component transport in magmatic-hydrothermal systems is very challenging because hydrological properties of fluids and rocks vary over many orders of magnitude and the geometric complexities of such systems. Furthermore, density dependent component transport and transient permeability variations due to P-T changes and fluid-rock interactions introduce additional difficulties. As a result, the governing equations for the hydrodynamics, energy and component transport, and thermodynamics in magmatic hydrothermal systems are highly non-linear and strongly coupled. Essential requirements of a numerical formulation for such a system are: (1) a treatment of the hydrodynamics that can accurately resolve complex geological structures and represent the highly variable fluid velocities herein, (2) a realistic thermodynamic representation of the fluid properties including the wide P-T-X range of liquid+vapour coexistence for the highly saline fluids, and (3) an accurate handling of the highly contrasting transport properties of the two fluids. We are combining higher order finite-element (FE) methods with total variation diminishing finite volume (TVDFV) methods to model the hydrodynamics and energy and component transport of magmatic hydrothermal systems. Combined FE and TVDFV methods are mass and shock preserving, yield great geometric flexibility in 2D and 3D [2]. Furthermore, efficient matrix solvers can be employed to model fluid flow in geologically realistic structures [5]. The governing equations are linearized by operator-splitting and solved sequentially using a Picard iteration scheme. We chose the system water-NaCl as a realistic proxy for natural fluids occurring in magmatic-hydrothermal systems. An in-depth evaluation of the available experimental and theoretical data led to a consistent and accurate set of formulations for the PVTXH relations that are valid from 0 to 800 C, 0 to 500 MPa, and 0 to 1 XNaCl. Dynamic viscosities are currently approximated by the approach of Palliser and McKibbin [4]. The numerical solutions of the governing equations and the equation of state are embedded in our object-oriented C++ code CSP3D4.0 [6]. Comparisons of the numerical solutions carried out with CSP for solute transport with analytical solutions and classical test cases for density dependent flow (i.e., Elder problem [1]) show very good agreement. The numerical solutions carried out with CSP and the established United States Geological Survey code HYDROTHERM [3] for multi-phase flow and energy transport also yield a very good agreement. Fluid inclusion data can be used to constrain the PTX properties of the hydrothermal fluids in numerical solutions. [1] Journal of Fluid Mechanics 27, 609-623 [2] ANU Mathematical Research Report, MRR01-023 [3] USGS Water Investigations Report 94-4045 [4] Transport in Porous Media 33, 155-171 [5] AAPG Bulletin 80, 1763-1779 [6] CSP User's Guide, Dept. of Earth Sciences ETH Zurich

Kinetic theory analysis of rarefied gas flow through finite length slots

NASA Technical Reports Server (NTRS)

Raghuraman, P.

1972-01-01

An analytic study is made of the flow a rarefied monatomic gas through a two dimensional slot. The parameters of the problem are the ratios of downstream to upstream pressures, the Knudsen number at the high pressure end (based on slot half width) and the length to slot half width ratio. A moment method of solution is used by assuming a discontinuous distribution function consisting of four Maxwellians split equally in angular space. Numerical solutions are obtained for the resulting equations. The characteristics of the transition regime are portrayed. The solutions in the free molecule limit are systematically lower than the results obtained in that limit by more accurate numerical methods.

Applying the method of fundamental solutions to harmonic problems with singular boundary conditions

NASA Astrophysics Data System (ADS)

Valtchev, Svilen S.; Alves, Carlos J. S.

2017-07-01

The method of fundamental solutions (MFS) is known to produce highly accurate numerical results for elliptic boundary value problems (BVP) with smooth boundary conditions, posed in analytic domains. However, due to the analyticity of the shape functions in its approximation basis, the MFS is usually disregarded when the boundary functions possess singularities. In this work we present a modification of the classical MFS which can be applied for the numerical solution of the Laplace BVP with Dirichlet boundary conditions exhibiting jump discontinuities. In particular, a set of harmonic functions with discontinuous boundary traces is added to the MFS basis. The accuracy of the proposed method is compared with the results form the classical MFS.

Accurate analytical periodic solution of the elliptical Kepler equation using the Adomian decomposition method

NASA Astrophysics Data System (ADS)

Alshaery, Aisha; Ebaid, Abdelhalim

2017-11-01

Kepler's equation is one of the fundamental equations in orbital mechanics. It is a transcendental equation in terms of the eccentric anomaly of a planet which orbits the Sun. Determining the position of a planet in its orbit around the Sun at a given time depends upon the solution of Kepler's equation, which we will solve in this paper by the Adomian decomposition method (ADM). Several properties of the periodicity of the obtained approximate solutions have been proved in lemmas. Our calculations demonstrated a rapid convergence of the obtained approximate solutions which are displayed in tables and graphs. Also, it has been shown in this paper that only a few terms of the Adomian decomposition series are sufficient to achieve highly accurate numerical results for any number of revolutions of the Earth around the Sun as a consequence of the periodicity property. Numerically, the four-term approximate solution coincides with the Bessel-Fourier series solution in the literature up to seven decimal places at some values of the time parameter and nine decimal places at other values. Moreover, the absolute error approaches zero using the nine term approximate Adomian solution. In addition, the approximate Adomian solutions for the eccentric anomaly have been used to show the convergence of the approximate radial distances of the Earth from the Sun for any number of revolutions. The minimal distance (perihelion) and maximal distance (aphelion) approach 147 million kilometers and 152.505 million kilometers, respectively, and these coincide with the well known results in astronomical physics. Therefore, the Adomian decomposition method is validated as an effective tool to solve Kepler's equation for elliptical orbits.

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

Bolding, Simon R.; Cleveland, Mathew Allen; Morel, Jim E.

In this paper, we have implemented a new high-order low-order (HOLO) algorithm for solving thermal radiative transfer problems. The low-order (LO) system is based on the spatial and angular moments of the transport equation and a linear-discontinuous finite-element spatial representation, producing equations similar to the standard S 2 equations. The LO solver is fully implicit in time and efficiently resolves the nonlinear temperature dependence at each time step. The high-order (HO) solver utilizes exponentially convergent Monte Carlo (ECMC) to give a globally accurate solution for the angular intensity to a fixed-source pure-absorber transport problem. This global solution is used tomore » compute consistency terms, which require the HO and LO solutions to converge toward the same solution. The use of ECMC allows for the efficient reduction of statistical noise in the Monte Carlo solution, reducing inaccuracies introduced through the LO consistency terms. Finally, we compare results with an implicit Monte Carlo code for one-dimensional gray test problems and demonstrate the efficiency of ECMC over standard Monte Carlo in this HOLO algorithm.« less

Measurement of the refractive index of solutions based on digital holographic microscopy

NASA Astrophysics Data System (ADS)

Huang, Sujuan; Wang, Weiping; Zeng, Junzhang; Yan, Cheng; Lin, Yunyi; Wang, Tingyun

2018-01-01

A new approach for the refractive index (RI) measurement of solutions is proposed based on digital holographic microscopy. The experimental system consists of a modified Mach-Zehnder interferometer and related lab-developed analysis software. The high quality digital hologram of the tested solution is obtained by the real-time analysis software, which is firstly encapsulated into a capillary tube, and then the capillary tube is inserted in a matching fluid. An angular spectrum algorithm is adopted to extract the phase distribution from the hologram recorded by a CCD. Based on a capillary multi-layer calculation model, the RI of the tested solution is obtained at high accuracy. The results of transparent glycerol solution measured by the proposed method are more accurate than those measured by the Abbe refractometer. We also measure the RI of translucent magnetic fluid, which is not suitable to be measured by the Abbe refractometer. The relationship between the RI and the concentration of magnetic fluid is experimentally studied, and the results show that the RI is linearly related to the concentration of dilute magnetic fluid.

Status and future prospects of using numerical methods to study complex flows at High Reynolds numbers

NASA Technical Reports Server (NTRS)

Maccormack, R. W.

1978-01-01

The calculation of flow fields past aircraft configuration at flight Reynolds numbers is considered. Progress in devising accurate and efficient numerical methods, in understanding and modeling the physics of turbulence, and in developing reliable and powerful computer hardware is discussed. Emphasis is placed on efficient solutions to the Navier-Stokes equations.

Blast Technologies

DTIC Science & Technology

2011-06-27

Development Generic Hull Testing Airbag and Sensor Technology Development Blast Data Recorder Specifications and Fielding Numerical Model Improvement...seat designs, airbag and restraint systems, and energy absorbing flooring solutions  Vehicle event data recorders for collecting highly accurate...treatments.  Airbag or comparable technologies such as bolsters.  Sensors that can detect and deploy/trigger interior treatments within the timeframe of a

Effectiveness of Inquiry-Based Lessons Using Particulate Level Models to Develop High School Students' Understanding of Conceptual Stoichiometry

ERIC Educational Resources Information Center

Kimberlin, Stephanie; Yezierski, Ellen

2016-01-01

Students' inaccurate ideas about what is represented by chemical equations and concepts underlying stoichiometry are well documented; however, there are few classroom-ready instructional solutions to help students build scientifically accurate ideas about these topics central to learning chemistry. An intervention (two inquiry-based activities)…

Development and application of accurate analytical models for single active electron potentials

NASA Astrophysics Data System (ADS)

Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas

2015-05-01

The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).

The solution of the point kinetics equations via converged accelerated Taylor series (CATS)

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

Ganapol, B.; Picca, P.; Previti, A.

This paper deals with finding accurate solutions of the point kinetics equations including non-linear feedback, in a fast, efficient and straightforward way. A truncated Taylor series is coupled to continuous analytical continuation to provide the recurrence relations to solve the ordinary differential equations of point kinetics. Non-linear (Wynn-epsilon) and linear (Romberg) convergence accelerations are employed to provide highly accurate results for the evaluation of Taylor series expansions and extrapolated values of neutron and precursor densities at desired edits. The proposed Converged Accelerated Taylor Series, or CATS, algorithm automatically performs successive mesh refinements until the desired accuracy is obtained, making usemore » of the intermediate results for converged initial values at each interval. Numerical performance is evaluated using case studies available from the literature. Nearly perfect agreement is found with the literature results generally considered most accurate. Benchmark quality results are reported for several cases of interest including step, ramp, zigzag and sinusoidal prescribed insertions and insertions with adiabatic Doppler feedback. A larger than usual (9) number of digits is included to encourage honest benchmarking. The benchmark is then applied to the enhanced piecewise constant algorithm (EPCA) currently being developed by the second author. (authors)« less

Optimising the Encapsulation of an Aqueous Bitter Melon Extract by Spray-Drying

PubMed Central

Tan, Sing Pei; Kha, Tuyen Chan; Parks, Sophie; Stathopoulos, Costas; Roach, Paul D.

2015-01-01

Our aim was to optimise the encapsulation of an aqueous bitter melon extract by spray-drying with maltodextrin (MD) and gum Arabic (GA). The response surface methodology models accurately predicted the process yield and retentions of bioactive concentrations and activity (R2 > 0.87). The optimal formulation was predicted and validated as 35% (w/w) stock solution (MD:GA, 1:1) and a ratio of 1.5:1 g/g of the extract to the stock solution. The spray-dried powder had a high process yield (66.2% ± 9.4%) and high retention (>79.5% ± 8.4%) and the quality of the powder was high. Therefore, the bitter melon extract was well encapsulated into a powder using MD/GA and spray-drying. PMID:28231214

Exact expressions and accurate approximations for the dependences of radius and index of refraction of solutions of inorganic solutes on relative humidity

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

Lewis, E.R.; Schwartz, S.

2010-03-15

Light scattering by aerosols plays an important role in Earth’s radiative balance, and quantification of this phenomenon is important in understanding and accounting for anthropogenic influences on Earth’s climate. Light scattering by an aerosol particle is determined by its radius and index of refraction, and for aerosol particles that are hygroscopic, both of these quantities vary with relative humidity RH. Here exact expressions are derived for the dependences of the radius ratio (relative to the volume-equivalent dry radius) and index of refraction on RH for aqueous solutions of single solutes. Both of these quantities depend on the apparent molal volumemore » of the solute in solution and on the practical osmotic coefficient of the solution, which in turn depend on concentration and thus implicitly on RH. Simple but accurate approximations are also presented for the RH dependences of both radius ratio and index of refraction for several atmospherically important inorganic solutes over the entire range of RH values for which these substances can exist as solution drops. For all substances considered, the radius ratio is accurate to within a few percent, and the index of refraction to within ~0.02, over this range of RH. Such parameterizations will be useful in radiation transfer models and climate models.« less

An implicit higher-order spatially accurate scheme for solving time dependent flows on unstructured meshes

NASA Astrophysics Data System (ADS)

Tomaro, Robert F.

1998-07-01

The present research is aimed at developing a higher-order, spatially accurate scheme for both steady and unsteady flow simulations using unstructured meshes. The resulting scheme must work on a variety of general problems to ensure the creation of a flexible, reliable and accurate aerodynamic analysis tool. To calculate the flow around complex configurations, unstructured grids and the associated flow solvers have been developed. Efficient simulations require the minimum use of computer memory and computational times. Unstructured flow solvers typically require more computer memory than a structured flow solver due to the indirect addressing of the cells. The approach taken in the present research was to modify an existing three-dimensional unstructured flow solver to first decrease the computational time required for a solution and then to increase the spatial accuracy. The terms required to simulate flow involving non-stationary grids were also implemented. First, an implicit solution algorithm was implemented to replace the existing explicit procedure. Several test cases, including internal and external, inviscid and viscous, two-dimensional, three-dimensional and axi-symmetric problems, were simulated for comparison between the explicit and implicit solution procedures. The increased efficiency and robustness of modified code due to the implicit algorithm was demonstrated. Two unsteady test cases, a plunging airfoil and a wing undergoing bending and torsion, were simulated using the implicit algorithm modified to include the terms required for a moving and/or deforming grid. Secondly, a higher than second-order spatially accurate scheme was developed and implemented into the baseline code. Third- and fourth-order spatially accurate schemes were implemented and tested. The original dissipation was modified to include higher-order terms and modified near shock waves to limit pre- and post-shock oscillations. The unsteady cases were repeated using the higher-order spatially accurate code. The new solutions were compared with those obtained using the second-order spatially accurate scheme. Finally, the increased efficiency of using an implicit solution algorithm in a production Computational Fluid Dynamics flow solver was demonstrated for steady and unsteady flows. A third- and fourth-order spatially accurate scheme has been implemented creating a basis for a state-of-the-art aerodynamic analysis tool.

Stochastic porous media modeling and high-resolution schemes for numerical simulation of subsurface immiscible fluid flow transport

NASA Astrophysics Data System (ADS)

Brantson, Eric Thompson; Ju, Binshan; Wu, Dan; Gyan, Patricia Semwaah

2018-04-01

This paper proposes stochastic petroleum porous media modeling for immiscible fluid flow simulation using Dykstra-Parson coefficient (V DP) and autocorrelation lengths to generate 2D stochastic permeability values which were also used to generate porosity fields through a linear interpolation technique based on Carman-Kozeny equation. The proposed method of permeability field generation in this study was compared to turning bands method (TBM) and uniform sampling randomization method (USRM). On the other hand, many studies have also reported that, upstream mobility weighting schemes, commonly used in conventional numerical reservoir simulators do not accurately capture immiscible displacement shocks and discontinuities through stochastically generated porous media. This can be attributed to high level of numerical smearing in first-order schemes, oftentimes misinterpreted as subsurface geological features. Therefore, this work employs high-resolution schemes of SUPERBEE flux limiter, weighted essentially non-oscillatory scheme (WENO), and monotone upstream-centered schemes for conservation laws (MUSCL) to accurately capture immiscible fluid flow transport in stochastic porous media. The high-order schemes results match well with Buckley Leverett (BL) analytical solution without any non-oscillatory solutions. The governing fluid flow equations were solved numerically using simultaneous solution (SS) technique, sequential solution (SEQ) technique and iterative implicit pressure and explicit saturation (IMPES) technique which produce acceptable numerical stability and convergence rate. A comparative and numerical examples study of flow transport through the proposed method, TBM and USRM permeability fields revealed detailed subsurface instabilities with their corresponding ultimate recovery factors. Also, the impact of autocorrelation lengths on immiscible fluid flow transport were analyzed and quantified. A finite number of lines used in the TBM resulted into visual artifact banding phenomenon unlike the proposed method and USRM. In all, the proposed permeability and porosity fields generation coupled with the numerical simulator developed will aid in developing efficient mobility control schemes to improve on poor volumetric sweep efficiency in porous media.

ALARA: The next link in a chain of activation codes

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

Wilson, P.P.H.; Henderson, D.L.

1996-12-31

The Adaptive Laplace and Analytic Radioactivity Analysis [ALARA] code has been developed as the next link in the chain of DKR radioactivity codes. Its methods address the criticisms of DKR while retaining its best features. While DKR ignored loops in the transmutation/decay scheme to preserve the exactness of the mathematical solution, ALARA incorporates new computational approaches without jeopardizing the most important features of DKR`s physical modelling and mathematical methods. The physical model uses `straightened-loop, linear chains` to achieve the same accuracy in the loop solutions as is demanded in the rest of the scheme. In cases where a chain hasmore » no loops, the exact DKR solution is used. Otherwise, ALARA adaptively chooses between a direct Laplace inversion technique and a Laplace expansion inversion technique to optimize the accuracy and speed of the solution. All of these methods result in matrix solutions which allow the fastest and most accurate solution of exact pulsing histories. Since the entire history is solved for each chain as it is created, ALARA achieves the optimum combination of high accuracy, high speed and low memory usage. 8 refs., 2 figs.« less

A series solution for horizontal infiltration in an initially dry aquifer

NASA Astrophysics Data System (ADS)

Furtak-Cole, Eden; Telyakovskiy, Aleksey S.; Cooper, Clay A.

2018-06-01

The porous medium equation (PME) is a generalization of the traditional Boussinesq equation for hydraulic conductivity as a power law function of height. We analyze the horizontal recharge of an initially dry unconfined aquifer of semi-infinite extent, as would be found in an aquifer adjacent a rising river. If the water level can be modeled as a power law function of time, similarity variables can be introduced and the original problem can be reduced to a boundary value problem for a nonlinear ordinary differential equation. The position of the advancing front is not known ahead of time and must be found in the process of solution. We present an analytical solution in the form of a power series, with the coefficients of the series given by a recurrence relation. The analytical solution compares favorably with a highly accurate numerical solution, and only a small number of terms of the series are needed to achieve high accuracy in the scenarios considered here. We also conduct a series of physical experiments in an initially dry wedged Hele-Shaw cell, where flow is modeled by a special form of the PME. Our analytical solution closely matches the hydraulic head profiles in the Hele-Shaw cell experiment.

Numerical modeling of the radiative transfer in a turbid medium using the synthetic iteration.

PubMed

Budak, Vladimir P; Kaloshin, Gennady A; Shagalov, Oleg V; Zheltov, Victor S

2015-07-27

In this paper we propose the fast, but the accurate algorithm for numerical modeling of light fields in the turbid media slab. For the numerical solution of the radiative transfer equation (RTE) it is required its discretization based on the elimination of the solution anisotropic part and the replacement of the scattering integral by a finite sum. The solution regular part is determined numerically. A good choice of the method of the solution anisotropic part elimination determines the high convergence of the algorithm in the mean square metric. The method of synthetic iterations can be used to improve the convergence in the uniform metric. A significant increase in the solution accuracy with the use of synthetic iterations allows applying the two-stream approximation for the regular part determination. This approach permits to generalize the proposed method in the case of an arbitrary 3D geometry of the medium.

Stable and Spectrally Accurate Schemes for the Navier-Stokes Equations

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

Jia, Jun; Liu, Jie

2011-01-01

In this paper, we present an accurate, efficient and stable numerical method for the incompressible Navier-Stokes equations (NSEs). The method is based on (1) an equivalent pressure Poisson equation formulation of the NSE with proper pressure boundary conditions, which facilitates the design of high-order and stable numerical methods, and (2) the Krylov deferred correction (KDC) accelerated method of lines transpose (mbox MoL{sup T}), which is very stable, efficient, and of arbitrary order in time. Numerical tests with known exact solutions in three dimensions show that the new method is spectrally accurate in time, and a numerical order of convergence 9more » was observed. Two-dimensional computational results of flow past a cylinder and flow in a bifurcated tube are also reported.« less

High-order central ENO finite-volume scheme for hyperbolic conservation laws on three-dimensional cubed-sphere grids

NASA Astrophysics Data System (ADS)

Ivan, L.; De Sterck, H.; Susanto, A.; Groth, C. P. T.

2015-02-01

A fourth-order accurate finite-volume scheme for hyperbolic conservation laws on three-dimensional (3D) cubed-sphere grids is described. The approach is based on a central essentially non-oscillatory (CENO) finite-volume method that was recently introduced for two-dimensional compressible flows and is extended to 3D geometries with structured hexahedral grids. Cubed-sphere grids feature hexahedral cells with nonplanar cell surfaces, which are handled with high-order accuracy using trilinear geometry representations in the proposed approach. Varying stencil sizes and slope discontinuities in grid lines occur at the boundaries and corners of the six sectors of the cubed-sphere grid where the grid topology is unstructured, and these difficulties are handled naturally with high-order accuracy by the multidimensional least-squares based 3D CENO reconstruction with overdetermined stencils. A rotation-based mechanism is introduced to automatically select appropriate smaller stencils at degenerate block boundaries, where fewer ghost cells are available and the grid topology changes, requiring stencils to be modified. Combining these building blocks results in a finite-volume discretization for conservation laws on 3D cubed-sphere grids that is uniformly high-order accurate in all three grid directions. While solution-adaptivity is natural in the multi-block setting of our code, high-order accurate adaptive refinement on cubed-sphere grids is not pursued in this paper. The 3D CENO scheme is an accurate and robust solution method for hyperbolic conservation laws on general hexahedral grids that is attractive because it is inherently multidimensional by employing a K-exact overdetermined reconstruction scheme, and it avoids the complexity of considering multiple non-central stencil configurations that characterizes traditional ENO schemes. Extensive numerical tests demonstrate fourth-order convergence for stationary and time-dependent Euler and magnetohydrodynamic flows on cubed-sphere grids, and robustness against spurious oscillations at 3D shocks. Performance tests illustrate efficiency gains that can be potentially achieved using fourth-order schemes as compared to second-order methods for the same error level. Applications on extended cubed-sphere grids incorporating a seventh root block that discretizes the interior of the inner sphere demonstrate the versatility of the spatial discretization method.

Calculations of High-Temperature Jet Flow Using Hybrid Reynolds-Average Navier-Stokes Formulations

NASA Technical Reports Server (NTRS)

Abdol-Hamid, Khaled S.; Elmiligui, Alaa; Giriamaji, Sharath S.

2008-01-01

Two multiscale-type turbulence models are implemented in the PAB3D solver. The models are based on modifying the Reynolds-averaged Navier Stokes equations. The first scheme is a hybrid Reynolds-averaged- Navier Stokes/large-eddy-simulation model using the two-equation k(epsilon) model with a Reynolds-averaged-Navier Stokes/large-eddy-simulation transition function dependent on grid spacing and the computed turbulence length scale. The second scheme is a modified version of the partially averaged Navier Stokes model in which the unresolved kinetic energy parameter f(sub k) is allowed to vary as a function of grid spacing and the turbulence length scale. This parameter is estimated based on a novel two-stage procedure to efficiently estimate the level of scale resolution possible for a given flow on a given grid for partially averaged Navier Stokes. It has been found that the prescribed scale resolution can play a major role in obtaining accurate flow solutions. The parameter f(sub k) varies between zero and one and is equal to one in the viscous sublayer and when the Reynolds-averaged Navier Stokes turbulent viscosity becomes smaller than the large-eddy-simulation viscosity. The formulation, usage methodology, and validation examples are presented to demonstrate the enhancement of PAB3D's time-accurate turbulence modeling capabilities. The accurate simulations of flow and turbulent quantities will provide a valuable tool for accurate jet noise predictions. Solutions from these models are compared with Reynolds-averaged Navier Stokes results and experimental data for high-temperature jet flows. The current results show promise for the capability of hybrid Reynolds-averaged Navier Stokes and large eddy simulation and partially averaged Navier Stokes in simulating such flow phenomena.

Stability of mixing layers

NASA Technical Reports Server (NTRS)

Tam, Christopher; Krothapalli, A

1993-01-01

The research program for the first year of this project (see the original research proposal) consists of developing an explicit marching scheme for solving the parabolized stability equations (PSE). Performing mathematical analysis of the computational algorithm including numerical stability analysis and the determination of the proper boundary conditions needed at the boundary of the computation domain are implicit in the task. Before one can solve the parabolized stability equations for high-speed mixing layers, the mean flow must first be found. In the past, instability analysis of high-speed mixing layer has mostly been performed on mean flow profiles calculated by the boundary layer equations. In carrying out this project, it is believed that the boundary layer equations might not give an accurate enough nonparallel, nonlinear mean flow needed for parabolized stability analysis. A more accurate mean flow can, however, be found by solving the parabolized Navier-Stokes equations. The advantage of the parabolized Navier-Stokes equations is that its accuracy is consistent with the PSE method. Furthermore, the method of solution is similar. Hence, the major part of the effort of the work of this year has been devoted to the development of an explicit numerical marching scheme for the solution of the Parabolized Navier-Stokes equation as applied to the high-seed mixing layer problem.

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.

A hybrid solution using computational prediction and measured data to accurately determine process corrections with reduced overlay sampling

NASA Astrophysics Data System (ADS)

Noyes, Ben F.; Mokaberi, Babak; Mandoy, Ram; Pate, Alex; Huijgen, Ralph; McBurney, Mike; Chen, Owen

2017-03-01

Reducing overlay error via an accurate APC feedback system is one of the main challenges in high volume production of the current and future nodes in the semiconductor industry. The overlay feedback system directly affects the number of dies meeting overlay specification and the number of layers requiring dedicated exposure tools through the fabrication flow. Increasing the former number and reducing the latter number is beneficial for the overall efficiency and yield of the fabrication process. An overlay feedback system requires accurate determination of the overlay error, or fingerprint, on exposed wafers in order to determine corrections to be automatically and dynamically applied to the exposure of future wafers. Since current and future nodes require correction per exposure (CPE), the resolution of the overlay fingerprint must be high enough to accommodate CPE in the overlay feedback system, or overlay control module (OCM). Determining a high resolution fingerprint from measured data requires extremely dense overlay sampling that takes a significant amount of measurement time. For static corrections this is acceptable, but in an automated dynamic correction system this method creates extreme bottlenecks for the throughput of said system as new lots have to wait until the previous lot is measured. One solution is using a less dense overlay sampling scheme and employing computationally up-sampled data to a dense fingerprint. That method uses a global fingerprint model over the entire wafer; measured localized overlay errors are therefore not always represented in its up-sampled output. This paper will discuss a hybrid system shown in Fig. 1 that combines a computationally up-sampled fingerprint with the measured data to more accurately capture the actual fingerprint, including local overlay errors. Such a hybrid system is shown to result in reduced modelled residuals while determining the fingerprint, and better on-product overlay performance.

Fast and high-order numerical algorithms for the solution of multidimensional nonlinear fractional Ginzburg-Landau equation

NASA Astrophysics Data System (ADS)

Mohebbi, Akbar

2018-02-01

In this paper we propose two fast and accurate numerical methods for the solution of multidimensional space fractional Ginzburg-Landau equation (FGLE). In the presented methods, to avoid solving a nonlinear system of algebraic equations and to increase the accuracy and efficiency of method, we split the complex problem into simpler sub-problems using the split-step idea. For a homogeneous FGLE, we propose a method which has fourth-order of accuracy in time component and spectral accuracy in space variable and for nonhomogeneous one, we introduce another scheme based on the Crank-Nicolson approach which has second-order of accuracy in time variable. Due to using the Fourier spectral method for fractional Laplacian operator, the resulting schemes are fully diagonal and easy to code. Numerical results are reported in terms of accuracy, computational order and CPU time to demonstrate the accuracy and efficiency of the proposed methods and to compare the results with the analytical solutions. The results show that the present methods are accurate and require low CPU time. It is illustrated that the numerical results are in good agreement with the theoretical ones.

Numerical quadrature methods for integrals of singular periodic functions and their application to singular and weakly singular integral equations

NASA Technical Reports Server (NTRS)

Sidi, A.; Israeli, M.

1986-01-01

High accuracy numerical quadrature methods for integrals of singular periodic functions are proposed. These methods are based on the appropriate Euler-Maclaurin expansions of trapezoidal rule approximations and their extrapolations. They are used to obtain accurate quadrature methods for the solution of singular and weakly singular Fredholm integral equations. Such periodic equations are used in the solution of planar elliptic boundary value problems, elasticity, potential theory, conformal mapping, boundary element methods, free surface flows, etc. The use of the quadrature methods is demonstrated with numerical examples.

Inhibition of nuclear waste solutions containing multiple aggressive anions

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

Congdon, J.W.

1988-01-01

The inhibition of localized corrosion of carbon steel in caustic, high-level radioactive waste solutions was studied using cyclic potentiodynamic polarization scans, supplemented by partially immersed coupon tests. The electrochemical tests provided a rapid and accurate means of determining the relationship between the minimum inhibitor requirements and the concentration of the aggressive anions in this system. Nitrate, sulfate, chloride, and fluoride were identified as aggressive anions, however, no synergistic effects were observed between these anions. This observation may have important theoretical implications because it tends to contradict the behavior of aggressive anions as predicted by existing theories for localized corrosion.

Inhibition of nuclear waste solutions containing multiple aggressive anions

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

Congdon, J.W.

1988-05-01

The inhibition of localized corrosion of carbon steel in caustic, high-level radioactive waste solutions was studied using cyclic potentiodynamic polarization scans supplemented by partially immersed coupon tests. The electrochemical tests provided a rapid and accurate means of determining the relationship between the minimum inhibitor requirements and the concentration of the aggressive anions in this system. Nitrate, sulfate, chloride, and fluoride were identified as aggressive anions; however, no synergistic effects were observed between these anions. This observation may have important theoretical implications because it tends to contradict the behavior of aggressive anions as predicted by existing theories for localized corrosion.

Black hole algorithm for determining model parameter in self-potential data

NASA Astrophysics Data System (ADS)

Sungkono; Warnana, Dwa Desa

2018-01-01

Analysis of self-potential (SP) data is increasingly popular in geophysical method due to its relevance in many cases. However, the inversion of SP data is often highly nonlinear. Consequently, local search algorithms commonly based on gradient approaches have often failed to find the global optimum solution in nonlinear problems. Black hole algorithm (BHA) was proposed as a solution to such problems. As the name suggests, the algorithm was constructed based on the black hole phenomena. This paper investigates the application of BHA to solve inversions of field and synthetic self-potential (SP) data. The inversion results show that BHA accurately determines model parameters and model uncertainty. This indicates that BHA is highly potential as an innovative approach for SP data inversion.

UT/CSR analysis of earth rotation from Lageos SLR data

NASA Technical Reports Server (NTRS)

Tapley, B. D.; Eanes, R. J.; Schutz, B. E.

1986-01-01

The 1983-1984 data collected by NASA and stations participating in the Crustal Dynamics Project from satellite laser ranging (SLR) systems are used to generate solutions for the earth polar motion. Solutions obtained using the MERIT Lageos standard data set are compared to operational results based on quick-look data and generated in near real-time, and the capability of Lageos SLR for the determination of earth orientation parameters (EOP) with high temporal resolution is investigated. Finally, the sensitivity of the MERIT campaign results to the number of tracking stations and to changes in the MERIT standard model is evaluated. It is concluded that the departures from the IAU/IUGG MERIT standards do not significantly change the solution and that solutions accurate at the 2 milliarcsec level can be maintained with a network of fewer than 10 appropriately selected stations.

Temperature and solute-transport simulation in streamflow using a Lagrangian reference frame

USGS Publications Warehouse

Jobson, Harvey E.

1980-01-01

A computer program for simulating one-dimensional, unsteady temperature and solute transport in a river has been developed and documented for general use. The solution approach to the convective-diffusion equation uses a moving reference frame (Lagrangian) which greatly simplifies the mathematics of the solution procedure and dramatically reduces errors caused by numerical dispersion. The model documentation is presented as a series of four programs of increasing complexity. The conservative transport model can be used to route a single conservative substance. The simplified temperature model is used to predict water temperature in rivers when only temperature and windspeed data are available. The complete temperature model is highly accurate but requires rather complete meteorological data. Finally, the 10-parameter model can be used to route as many as 10 interacting constituents through a river reach. (USGS)

A review on the solution of Grad-Shafranov equation in the cylindrical coordinates based on the Chebyshev collocation technique

NASA Astrophysics Data System (ADS)

Amerian, Z.; Salem, M. K.; Salar Elahi, A.; Ghoranneviss, M.

2017-03-01

Equilibrium reconstruction consists of identifying, from experimental measurements, a distribution of the plasma current density that satisfies the pressure balance constraint. Numerous methods exist to solve the Grad-Shafranov equation, describing the equilibrium of plasma confined by an axisymmetric magnetic field. In this paper, we have proposed a new numerical solution to the Grad-Shafranov equation (an axisymmetric, magnetic field transformed in cylindrical coordinates solved with the Chebyshev collocation method) when the source term (current density function) on the right-hand side is linear. The Chebyshev collocation method is a method for computing highly accurate numerical solutions of differential equations. We describe a circular cross-section of the tokamak and present numerical result of magnetic surfaces on the IR-T1 tokamak and then compare the results with an analytical solution.

Benchmark solutions for the galactic ion transport equations: Energy and spatially dependent problems

NASA Technical Reports Server (NTRS)

Ganapol, Barry D.; Townsend, Lawrence W.; Wilson, John W.

1989-01-01

Nontrivial benchmark solutions are developed for the galactic ion transport (GIT) equations in the straight-ahead approximation. These equations are used to predict potential radiation hazards in the upper atmosphere and in space. Two levels of difficulty are considered: (1) energy independent, and (2) spatially independent. The analysis emphasizes analytical methods never before applied to the GIT equations. Most of the representations derived have been numerically implemented and compared to more approximate calculations. Accurate ion fluxes are obtained (3 to 5 digits) for nontrivial sources. For monoenergetic beams, both accurate doses and fluxes are found. The benchmarks presented are useful in assessing the accuracy of transport algorithms designed to accommodate more complex radiation protection problems. In addition, these solutions can provide fast and accurate assessments of relatively simple shield configurations.

Element Verification and Comparison in Sierra/Solid Mechanics Problems

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

Ohashi, Yuki; Roth, William

2016-05-01

The goal of this project was to study the effects of element selection on the Sierra/SM solutions to five common solid mechanics problems. A total of nine element formulations were used for each problem. The models were run multiple times with varying spatial and temporal discretization in order to ensure convergence. The first four problems have been compared to analytical solutions, and all numerical results were found to be sufficiently accurate. The penetration problem was found to have a high mesh dependence in terms of element type, mesh discretization, and meshing scheme. Also, the time to solution is shown formore » each problem in order to facilitate element selection when computer resources are limited.« less

High-Accuracy Multisensor Geolocation Technology to Support Geophysical Data Collection at MEC Sites

DTIC Science & Technology

2012-12-01

image with intensity data in a single step. Flash LiDAR can use both basic solutions to emit laser , either a single pulse with large aperture will...45 6. LASER SENSOR DEVELOPMENTS...and a terrestrial laser scanner (TLS). State-of-the-art GPS navigation allows for cm- accurate positioning in open areas where a sufficient number

Electron distribution function in a laser plasma

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

Kalal, M.; Stoll, I.

1983-01-01

An accurate analytic solution of the Vlasov equation in the one-dimensional case is given for plasma electrons in the potential electric field of a monochromatic high-frequency wave of arbitrary amplitude and spatial modulation allowing for a self-consistent field. The phase velocity of the plasma waves is assumed to be appreciably higher than the electron thermal velocity (the case of nonresonant diffusion).

Physical and chemical stability of proflavine contrast agent solutions for early detection of oral cancer.

PubMed

Kawedia, Jitesh D; Zhang, Yan-Ping; Myers, Alan L; Richards-Kortum, Rebecca R; Kramer, Mark A; Gillenwater, Ann M; Culotta, Kirk S

2016-02-01

Proflavine hemisulfate solution is a fluorescence contrast agent to visualize cell nuclei using high-resolution optical imaging devices such as the high-resolution microendoscope. These devices provide real-time imaging to distinguish between normal versus neoplastic tissue. These images could be helpful for early screening of oral cancer and its precursors and to determine accurate margins of malignant tissue for ablative surgery. Extemporaneous preparation of proflavine solution for these diagnostic procedures requires preparation in batches and long-term storage to improve compounding efficiency in the pharmacy. However, there is a paucity of long-term stability data for proflavine contrast solutions. The physical and chemical stability of 0.01% (10 mg/100 ml) proflavine hemisulfate solutions prepared in sterile water was determined following storage at refrigeration (4-8℃) and room temperature (23℃). Concentrations of proflavine were measured at predetermined time points up to 12 months using a validated stability-indicating high-performance liquid chromatography method. Proflavine solutions stored under refrigeration were physically and chemically stable for at least 12 months with concentrations ranging from 95% to 105% compared to initial concentration. However, in solutions stored at room temperature increased turbidity and particulates were observed in some of the tested vials at 9 months and 12 months with peak particle count reaching 17-fold increase compared to baseline. Solutions stored at room temperature were chemically stable up to six months (94-105%). Proflavine solutions at concentration of 0.01% were chemically and physically stable for at least 12 months under refrigeration. The solution was chemically stable for six months when stored at room temperature. We recommend long-term storage of proflavine solutions under refrigeration prior to diagnostic procedure. © The Author(s) 2014.

Modifications Of Discrete Ordinate Method For Computations With High Scattering Anisotropy: Comparative Analysis

NASA Technical Reports Server (NTRS)

Korkin, Sergey V.; Lyapustin, Alexei I.; Rozanov, Vladimir V.

2012-01-01

A numerical accuracy analysis of the radiative transfer equation (RTE) solution based on separation of the diffuse light field into anisotropic and smooth parts is presented. The analysis uses three different algorithms based on the discrete ordinate method (DOM). Two methods, DOMAS and DOM2+, that do not use the truncation of the phase function, are compared against the TMS-method. DOMAS and DOM2+ use the Small-Angle Modification of RTE and the single scattering term, respectively, as an anisotropic part. The TMS method uses Delta-M method for truncation of the phase function along with the single scattering correction. For reference, a standard discrete ordinate method, DOM, is also included in analysis. The obtained results for cases with high scattering anisotropy show that at low number of streams (16, 32) only DOMAS provides an accurate solution in the aureole area. Outside of the aureole, the convergence and accuracy of DOMAS, and TMS is found to be approximately similar: DOMAS was found more accurate in cases with coarse aerosol and liquid water cloud models, except low optical depth, while the TMS showed better results in case of ice cloud.

Confidence Region of Least Squares Solution for Single-Arc Observations

NASA Astrophysics Data System (ADS)

Principe, G.; Armellin, R.; Lewis, H.

2016-09-01

The total number of active satellites, rocket bodies, and debris larger than 10 cm is currently about 20,000. Considering all resident space objects larger than 1 cm this rises to an estimated minimum of 500,000 objects. Latest generation sensor networks will be able to detect small-size objects, producing millions of observations per day. Due to observability constraints it is likely that long gaps between observations will occur for small objects. This requires to determine the space object (SO) orbit and to accurately describe the associated uncertainty when observations are acquired on a single arc. The aim of this work is to revisit the classical least squares method taking advantage of the high order Taylor expansions enabled by differential algebra. In particular, the high order expansion of the residuals with respect to the state is used to implement an arbitrary order least squares solver, avoiding the typical approximations of differential correction methods. In addition, the same expansions are used to accurately characterize the confidence region of the solution, going beyond the classical Gaussian distributions. The properties and performances of the proposed method are discussed using optical observations of objects in LEO, HEO, and GEO.

Thermoelastic analysis of non-uniform pressurized functionally graded cylinder with variable thickness using first order shear deformation theory(FSDT) and perturbation method

NASA Astrophysics Data System (ADS)

Khoshgoftar, M. J.; Mirzaali, M. J.; Rahimi, G. H.

2015-11-01

Recently application of functionally graded materials(FGMs) have attracted a great deal of interest. These materials are composed of various materials with different micro-structures which can vary spatially in FGMs. Such composites with varying thickness and non-uniform pressure can be used in the aerospace engineering. Therefore, analysis of such composite is of high importance in engineering problems. Thermoelastic analysis of functionally graded cylinder with variable thickness under non-uniform pressure is considered. First order shear deformation theory and total potential energy approach is applied to obtain the governing equations of non-homogeneous cylinder. Considering the inner and outer solutions, perturbation series are applied to solve the governing equations. Outer solution for out of boundaries and more sensitive variable in inner solution at the boundaries are considered. Combining of inner and outer solution for near and far points from boundaries leads to high accurate displacement field distribution. The main aim of this paper is to show the capability of matched asymptotic solution for different non-homogeneous cylinders with different shapes and different non-uniform pressures. The results can be used to design the optimum thickness of the cylinder and also some properties such as high temperature residence by applying non-homogeneous material.

A discontinuous control volume finite element method for multi-phase flow in heterogeneous porous media

NASA Astrophysics Data System (ADS)

Salinas, P.; Pavlidis, D.; Xie, Z.; Osman, H.; Pain, C. C.; Jackson, M. D.

2018-01-01

We present a new, high-order, control-volume-finite-element (CVFE) method for multiphase porous media flow with discontinuous 1st-order representation for pressure and discontinuous 2nd-order representation for velocity. The method has been implemented using unstructured tetrahedral meshes to discretize space. The method locally and globally conserves mass. However, unlike conventional CVFE formulations, the method presented here does not require the use of control volumes (CVs) that span the boundaries between domains with differing material properties. We demonstrate that the approach accurately preserves discontinuous saturation changes caused by permeability variations across such boundaries, allowing efficient simulation of flow in highly heterogeneous models. Moreover, accurate solutions are obtained at significantly lower computational cost than using conventional CVFE methods. We resolve a long-standing problem associated with the use of classical CVFE methods to model flow in highly heterogeneous porous media.

Maritime User Requirements at High Latitudes - the MARENOR Project

NASA Astrophysics Data System (ADS)

Behlke, R.

2014-12-01

The ionosphere at high latitudes is characterised by a great variety of spatial and temporal variations that influence radio signals. In addition to navigation solutions that are based on Global Navigation Satellite Systems (GNSS), satellite communication systems also suffer from ionospheric degradation. This is worsened by harsh weather conditions, insufficient coverage by geostationary satellites and the absence of land-based augmentation infrastructure. Climate change will lead to a decrease in sea ice extent and thus to an increased use of trans-polar shipping routes, presence of gas and oil industries in the High Arctic and higher focus on Search-and-Rescue (SAR) as well as sovereignty issues. These moments usually require navigation and communication solutions that are accurate and reliable. We describe requirements presented by industrial operators on and around Svalbard. In addition, we present the MARENOR project that aims on evaluating navigation and communication systems at high latitudes including first results

A numerical spectral approach to solve the dislocation density transport equation

NASA Astrophysics Data System (ADS)

Djaka, K. S.; Taupin, V.; Berbenni, S.; Fressengeas, C.

2015-09-01

A numerical spectral approach is developed to solve in a fast, stable and accurate fashion, the quasi-linear hyperbolic transport equation governing the spatio-temporal evolution of the dislocation density tensor in the mechanics of dislocation fields. The approach relies on using the Fast Fourier Transform algorithm. Low-pass spectral filters are employed to control both the high frequency Gibbs oscillations inherent to the Fourier method and the fast-growing numerical instabilities resulting from the hyperbolic nature of the transport equation. The numerical scheme is validated by comparison with an exact solution in the 1D case corresponding to dislocation dipole annihilation. The expansion and annihilation of dislocation loops in 2D and 3D settings are also produced and compared with finite element approximations. The spectral solutions are shown to be stable, more accurate for low Courant numbers and much less computation time-consuming than the finite element technique based on an explicit Galerkin-least squares scheme.

Generalized Lagrangian Jacobi Gauss collocation method for solving unsteady isothermal gas through a micro-nano porous medium

NASA Astrophysics Data System (ADS)

Parand, Kourosh; Latifi, Sobhan; Delkhosh, Mehdi; Moayeri, Mohammad M.

2018-01-01

In the present paper, a new method based on the Generalized Lagrangian Jacobi Gauss (GLJG) collocation method is proposed. The nonlinear Kidder equation, which explains unsteady isothermal gas through a micro-nano porous medium, is a second-order two-point boundary value ordinary differential equation on the unbounded interval [0, ∞). Firstly, using the quasilinearization method, the equation is converted to a sequence of linear ordinary differential equations. Then, by using the GLJG collocation method, the problem is reduced to solving a system of algebraic equations. It must be mentioned that this equation is solved without domain truncation and variable changing. A comparison with some numerical solutions made and the obtained results indicate that the presented solution is highly accurate. The important value of the initial slope, y'(0), is obtained as -1.191790649719421734122828603800159364 for η = 0.5. Comparing to the best result obtained so far, it is accurate up to 36 decimal places.

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.

Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets.

PubMed

Boese, A Daniel; Forbert, Harald; Masia, Marco; Tekin, Adem; Marx, Dominik; Jansen, Georg

2011-08-28

The infrared spectroscopy of molecules, complexes, and molecular aggregates dissolved in superfluid helium clusters, commonly called HElium NanoDroplet Isolation (HENDI) spectroscopy, is an established, powerful experimental technique for extracting high resolution ro-vibrational spectra at ultra-low temperatures. Realistic quantum simulations of such systems, in particular in cases where the solute is undergoing a chemical reaction, require accurate solute-helium potentials which are also simple enough to be efficiently evaluated over the vast number of steps required in typical Monte Carlo or molecular dynamics sampling. This precludes using global potential energy surfaces as often parameterized for small complexes in the realm of high-resolution spectroscopic investigations that, in view of the computational effort imposed, are focused on the intermolecular interaction of rigid molecules with helium. Simple Lennard-Jones-like pair potentials, on the other hand, fall short in providing the required flexibility and accuracy in order to account for chemical reactions of the solute molecule. Here, a general scheme of constructing sufficiently accurate site-site potentials for use in typical quantum simulations is presented. This scheme employs atom-based grids, accounts for local and global minima, and is applied to the special case of a HCl(H(2)O)(4) cluster solvated by helium. As a first step, accurate interaction energies of a helium atom with a set of representative configurations sampled from a trajectory following the dissociation of the HCl(H(2)O)(4) cluster were computed using an efficient combination of density functional theory and symmetry-adapted perturbation theory, i.e. the DFT-SAPT approach. For each of the sampled cluster configurations, a helium atom was placed at several hundred positions distributed in space, leading to an overall number of about 400,000 such quantum chemical calculations. The resulting total interaction energies, decomposed into several energetic contributions, served to fit a site-site potential, where the sites are located at the atomic positions and, additionally, pseudo-sites are distributed along the lines joining pairs of atom sites within the molecular cluster. This approach ensures that this solute-helium potential is able to describe both undissociated molecular and dissociated (zwitter-) ionic configurations, as well as the interconnecting reaction pathway without re-adjusting partial charges or other parameters depending on the particular configuration. Test calculations of the larger HCl(H(2)O)(5) cluster interacting with helium demonstrate the transferability of the derived site-site potential. This specific potential can be readily used in quantum simulations of such HCl/water clusters in bulk helium or helium nanodroplets, whereas the underlying construction procedure can be generalized to other molecular solutes in other atomic solvents such as those encountered in rare gas matrix isolation spectroscopy.

Interface modeling in incompressible media using level sets in Escript

NASA Astrophysics Data System (ADS)

Gross, L.; Bourgouin, L.; Hale, A. J.; Mühlhaus, H.-B.

2007-08-01

We use a finite element (FEM) formulation of the level set method to model geological fluid flow problems involving interface propagation. Interface problems are ubiquitous in geophysics. Here we focus on a Rayleigh-Taylor instability, namely mantel plumes evolution, and the growth of lava domes. Both problems require the accurate description of the propagation of an interface between heavy and light materials (plume) or between high viscous lava and low viscous air (lava dome), respectively. The implementation of the models is based on Escript which is a Python module for the solution of partial differential equations (PDEs) using spatial discretization techniques such as FEM. It is designed to describe numerical models in the language of PDEs while using computational components implemented in C and C++ to achieve high performance for time-intensive, numerical calculations. A critical step in the solution geological flow problems is the solution of the velocity-pressure problem. We describe how the Escript module can be used for a high-level implementation of an efficient variant of the well-known Uzawa scheme. We begin with a brief outline of the Escript modules and then present illustrations of its usage for the numerical solutions of the problems mentioned above.

Padé approximant for normal stress differences in large-amplitude oscillatory shear flow

NASA Astrophysics Data System (ADS)

Poungthong, P.; Saengow, C.; Giacomin, A. J.; Kolitawong, C.; Merger, D.; Wilhelm, M.

2018-04-01

Analytical solutions for the normal stress differences in large-amplitude oscillatory shear flow (LAOS), for continuum or molecular models, normally take the inexact form of the first few terms of a series expansion in the shear rate amplitude. Here, we improve the accuracy of these truncated expansions by replacing them with rational functions called Padé approximants. The recent advent of exact solutions in LAOS presents an opportunity to identify accurate and useful Padé approximants. For this identification, we replace the truncated expansion for the corotational Jeffreys fluid with its Padé approximants for the normal stress differences. We uncover the most accurate and useful approximant, the [3,4] approximant, and then test its accuracy against the exact solution [C. Saengow and A. J. Giacomin, "Normal stress differences from Oldroyd 8-constant framework: Exact analytical solution for large-amplitude oscillatory shear flow," Phys. Fluids 29, 121601 (2017)]. We use Ewoldt grids to show the stunning accuracy of our [3,4] approximant in LAOS. We quantify this accuracy with an objective function and then map it onto the Pipkin space. Our two applications illustrate how to use our new approximant reliably. For this, we use the Spriggs relations to generalize our best approximant to multimode, and then, we compare with measurements on molten high-density polyethylene and on dissolved polyisobutylene in isobutylene oligomer.

Volumetric pattern analysis of fuselage-mounted airborne antennas. Ph.D. Thesis; [prediction analysis techniques for antenna radiation patterns of microwave antennas on commercial aircraft

NASA Technical Reports Server (NTRS)

Yu, C. L.

1976-01-01

A volumetric pattern analysis of fuselage-mounted airborne antennas at high frequencies was investigated. The primary goal of the investigation was to develop a numerical solution for predicting radiation patterns of airborne antennas in an accurate and efficient manner. An analytical study of airborne antenna pattern problems is presented in which the antenna is mounted on the fuselage near the top or bottom. Since this is a study of general-type commercial aircraft, the aircraft was modeled in its most basic form. The fuselage was assumed to be an infinitely long perfectly conducting elliptic cylinder in its cross-section and a composite elliptic cylinder in its elevation profile. The wing, cockpit, stabilizers (horizontal and vertical) and landing gear are modeled by "N" sided bent or flat plates which can be arbitrarily attached to the fuselage. The volumetric solution developed utilizes two elliptic cylinders, namely, the roll plane and elevation plane models to approximate the principal surface profile (longitudinal and transverse) at the antenna location. With the belt concept and the aid of appropriate coordinate system transformations the solution can be used to predict the volumetric patterns of airborne antennas in an accurate and efficient manner. Applications of this solution to various airborne antenna problems show good agreement with scale model measurements. Extensive data are presented for a microwave landing antenna system.

Cell-centered high-order hyperbolic finite volume method for diffusion equation on unstructured grids

NASA Astrophysics Data System (ADS)

Lee, Euntaek; Ahn, Hyung Taek; Luo, Hong

2018-02-01

We apply a hyperbolic cell-centered finite volume method to solve a steady diffusion equation on unstructured meshes. This method, originally proposed by Nishikawa using a node-centered finite volume method, reformulates the elliptic nature of viscous fluxes into a set of augmented equations that makes the entire system hyperbolic. We introduce an efficient and accurate solution strategy for the cell-centered finite volume method. To obtain high-order accuracy for both solution and gradient variables, we use a successive order solution reconstruction: constant, linear, and quadratic (k-exact) reconstruction with an efficient reconstruction stencil, a so-called wrapping stencil. By the virtue of the cell-centered scheme, the source term evaluation was greatly simplified regardless of the solution order. For uniform schemes, we obtain the same order of accuracy, i.e., first, second, and third orders, for both the solution and its gradient variables. For hybrid schemes, recycling the gradient variable information for solution variable reconstruction makes one order of additional accuracy, i.e., second, third, and fourth orders, possible for the solution variable with less computational work than needed for uniform schemes. In general, the hyperbolic method can be an effective solution technique for diffusion problems, but instability is also observed for the discontinuous diffusion coefficient cases, which brings necessity for further investigation about the monotonicity preserving hyperbolic diffusion method.

ACCURATE CHEMICAL MASTER EQUATION SOLUTION USING MULTI-FINITE BUFFERS

PubMed Central

Cao, Youfang; Terebus, Anna; Liang, Jie

2016-01-01

The discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multi-scale nature of many networks where reaction rates have large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the Accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multi-finite buffers for reducing the state space by O(n!), exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes, and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be pre-computed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multi-scale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks. PMID:27761104

Towards real-time photon Monte Carlo dose calculation in the cloud

NASA Astrophysics Data System (ADS)

Ziegenhein, Peter; Kozin, Igor N.; Kamerling, Cornelis Ph; Oelfke, Uwe

2017-06-01

Near real-time application of Monte Carlo (MC) dose calculation in clinic and research is hindered by the long computational runtimes of established software. Currently, fast MC software solutions are available utilising accelerators such as graphical processing units (GPUs) or clusters based on central processing units (CPUs). Both platforms are expensive in terms of purchase costs and maintenance and, in case of the GPU, provide only limited scalability. In this work we propose a cloud-based MC solution, which offers high scalability of accurate photon dose calculations. The MC simulations run on a private virtual supercomputer that is formed in the cloud. Computational resources can be provisioned dynamically at low cost without upfront investment in expensive hardware. A client-server software solution has been developed which controls the simulations and transports data to and from the cloud efficiently and securely. The client application integrates seamlessly into a treatment planning system. It runs the MC simulation workflow automatically and securely exchanges simulation data with the server side application that controls the virtual supercomputer. Advanced encryption standards were used to add an additional security layer, which encrypts and decrypts patient data on-the-fly at the processor register level. We could show that our cloud-based MC framework enables near real-time dose computation. It delivers excellent linear scaling for high-resolution datasets with absolute runtimes of 1.1 seconds to 10.9 seconds for simulating a clinical prostate and liver case up to 1% statistical uncertainty. The computation runtimes include the transportation of data to and from the cloud as well as process scheduling and synchronisation overhead. Cloud-based MC simulations offer a fast, affordable and easily accessible alternative for near real-time accurate dose calculations to currently used GPU or cluster solutions.

Towards real-time photon Monte Carlo dose calculation in the cloud.

PubMed

Ziegenhein, Peter; Kozin, Igor N; Kamerling, Cornelis Ph; Oelfke, Uwe

2017-06-07

Near real-time application of Monte Carlo (MC) dose calculation in clinic and research is hindered by the long computational runtimes of established software. Currently, fast MC software solutions are available utilising accelerators such as graphical processing units (GPUs) or clusters based on central processing units (CPUs). Both platforms are expensive in terms of purchase costs and maintenance and, in case of the GPU, provide only limited scalability. In this work we propose a cloud-based MC solution, which offers high scalability of accurate photon dose calculations. The MC simulations run on a private virtual supercomputer that is formed in the cloud. Computational resources can be provisioned dynamically at low cost without upfront investment in expensive hardware. A client-server software solution has been developed which controls the simulations and transports data to and from the cloud efficiently and securely. The client application integrates seamlessly into a treatment planning system. It runs the MC simulation workflow automatically and securely exchanges simulation data with the server side application that controls the virtual supercomputer. Advanced encryption standards were used to add an additional security layer, which encrypts and decrypts patient data on-the-fly at the processor register level. We could show that our cloud-based MC framework enables near real-time dose computation. It delivers excellent linear scaling for high-resolution datasets with absolute runtimes of 1.1 seconds to 10.9 seconds for simulating a clinical prostate and liver case up to 1% statistical uncertainty. The computation runtimes include the transportation of data to and from the cloud as well as process scheduling and synchronisation overhead. Cloud-based MC simulations offer a fast, affordable and easily accessible alternative for near real-time accurate dose calculations to currently used GPU or cluster solutions.

Solid state nuclear magnetic resonance studies of prion peptides and proteins

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

Heller, Jonathan

1997-08-01

High-resolution structural studies using x-ray diffraction and solution nuclear magnetic resonance (NMR) are not feasible for proteins of low volubility and high tendency to aggregate. Solid state NMR (SSNMR) is in principle capable of providing structural information in such systems, however to do this efficiently and accurately, further SSNMR tools must be developed This dissertation describes the development of three new methods and their application to a biological system of interest, the priori protein (PrP).

Higher order solution of the Euler equations on unstructured grids using quadratic reconstruction

NASA Technical Reports Server (NTRS)

Barth, Timothy J.; Frederickson, Paul O.

1990-01-01

High order accurate finite-volume schemes for solving the Euler equations of gasdynamics are developed. Central to the development of these methods are the construction of a k-exact reconstruction operator given cell-averaged quantities and the use of high order flux quadrature formulas. General polygonal control volumes (with curved boundary edges) are considered. The formulations presented make no explicit assumption as to complexity or convexity of control volumes. Numerical examples are presented for Ringleb flow to validate the methodology.

Accuracy of Binary Black Hole Waveform Models for Advanced LIGO

NASA Astrophysics Data System (ADS)

Kumar, Prayush; Fong, Heather; Barkett, Kevin; Bhagwat, Swetha; Afshari, Nousha; Chu, Tony; Brown, Duncan; Lovelace, Geoffrey; Pfeiffer, Harald; Scheel, Mark; Szilagyi, Bela; Simulating Extreme Spacetimes (SXS) Team

2016-03-01

Coalescing binaries of compact objects, such as black holes and neutron stars, are the primary targets for gravitational-wave (GW) detection with Advanced LIGO. Accurate modeling of the emitted GWs is required to extract information about the binary source. The most accurate solution to the general relativistic two-body problem is available in numerical relativity (NR), which is however limited in application due to computational cost. Current searches use semi-analytic models that are based in post-Newtonian (PN) theory and calibrated to NR. In this talk, I will present comparisons between contemporary models and high-accuracy numerical simulations performed using the Spectral Einstein Code (SpEC), focusing at the questions: (i) How well do models capture binary's late-inspiral where they lack a-priori accurate information from PN or NR, and (ii) How accurately do they model binaries with parameters outside their range of calibration. These results guide the choice of templates for future GW searches, and motivate future modeling efforts.

Atomic detail brownian dynamics simulations of concentrated protein solutions with a mean field treatment of hydrodynamic interactions.

PubMed

Mereghetti, Paolo; Wade, Rebecca C

2012-07-26

High macromolecular concentrations are a distinguishing feature of living organisms. Understanding how the high concentration of solutes affects the dynamic properties of biological macromolecules is fundamental for the comprehension of biological processes in living systems. In this paper, we describe the implementation of mean field models of translational and rotational hydrodynamic interactions into an atomically detailed many-protein brownian dynamics simulation method. Concentrated solutions (30-40% volume fraction) of myoglobin, hemoglobin A, and sickle cell hemoglobin S were simulated, and static structure factors, oligomer formation, and translational and rotational self-diffusion coefficients were computed. Good agreement of computed properties with available experimental data was obtained. The results show the importance of both solvent mediated interactions and weak protein-protein interactions for accurately describing the dynamics and the association properties of concentrated protein solutions. Specifically, they show a qualitative difference in the translational and rotational dynamics of the systems studied. Although the translational diffusion coefficient is controlled by macromolecular shape and hydrodynamic interactions, the rotational diffusion coefficient is affected by macromolecular shape, direct intermolecular interactions, and both translational and rotational hydrodynamic interactions.

Implicit Space-Time Conservation Element and Solution Element Schemes

NASA Technical Reports Server (NTRS)

Chang, Sin-Chung; Himansu, Ananda; Wang, Xiao-Yen

1999-01-01

Artificial numerical dissipation is in important issue in large Reynolds number computations. In such computations, the artificial dissipation inherent in traditional numerical schemes can overwhelm the physical dissipation and yield inaccurate results on meshes of practical size. In the present work, the space-time conservation element and solution element method is used to construct new and accurate implicit numerical schemes such that artificial numerical dissipation will not overwhelm physical dissipation. Specifically, these schemes have the property that numerical dissipation vanishes when the physical viscosity goes to zero. These new schemes therefore accurately model the physical dissipation even when it is extremely small. The new schemes presented are two highly accurate implicit solvers for a convection-diffusion equation. The two schemes become identical in the pure convection case, and in the pure diffusion case. The implicit schemes are applicable over the whole Reynolds number range, from purely diffusive equations to convection-dominated equations with very small viscosity. The stability and consistency of the schemes are analysed, and some numerical results are presented. It is shown that, in the inviscid case, the new schemes become explicit and their amplification factors are identical to those of the Leapfrog scheme. On the other hand, in the pure diffusion case, their principal amplification factor becomes the amplification factor of the Crank-Nicolson scheme.

Comparison of Node-Centered and Cell-Centered Unstructured Finite-Volume Discretizations. Part 1; Viscous Fluxes

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.; Nielsen, Eric J.; Nishikawa, Hiroaki; White, Jeffery A.

2009-01-01

Discretization of the viscous terms in current finite-volume unstructured-grid schemes are compared using node-centered and cell-centered approaches in two dimensions. Accuracy and efficiency are studied for six nominally second-order accurate schemes: a node-centered scheme, cell-centered node-averaging schemes with and without clipping, and cell-centered schemes with unweighted, weighted, and approximately mapped least-square face gradient reconstruction. The grids considered range from structured (regular) grids to irregular grids composed of arbitrary mixtures of triangles and quadrilaterals, including random perturbations of the grid points to bring out the worst possible behavior of the solution. Two classes of tests are considered. The first class of tests involves smooth manufactured solutions on both isotropic and highly anisotropic grids with discontinuous metrics, typical of those encountered in grid adaptation. The second class concerns solutions and grids varying strongly anisotropically over a curved body, typical of those encountered in high-Reynolds number turbulent flow simulations. Results from the first class indicate the face least-square methods, the node-averaging method without clipping, and the node-centered method demonstrate second-order convergence of discretization errors with very similar accuracies per degree of freedom. The second class of tests are more discriminating. The node-centered scheme is always second order with an accuracy and complexity in linearization comparable to the best of the cell-centered schemes. In comparison, the cell-centered node-averaging schemes are less accurate, have a higher complexity in linearization, and can fail to converge to the exact solution when clipping of the node-averaged values is used. The cell-centered schemes using least-square face gradient reconstruction have more compact stencils with a complexity similar to the complexity of the node-centered scheme. For simulations on highly anisotropic curved grids, the least-square methods have to be amended either by introducing a local mapping of the surface anisotropy or modifying the scheme stencil to reflect the direction of strong coupling.

Control surface hinge moment prediction using computational fluid dynamics

NASA Astrophysics Data System (ADS)

Simpson, Christopher David

The following research determines the feasibility of predicting control surface hinge moments using various computational methods. A detailed analysis is conducted using a 2D GA(W)-1 airfoil with a 20% plain flap. Simple hinge moment prediction methods are tested, including empirical Datcom relations and XFOIL. Steady-state and time-accurate turbulent, viscous, Navier-Stokes solutions are computed using Fun3D. Hinge moment coefficients are computed. Mesh construction techniques are discussed. An adjoint-based mesh adaptation case is also evaluated. An NACA 0012 45-degree swept horizontal stabilizer with a 25% elevator is also evaluated using Fun3D. Results are compared with experimental wind-tunnel data obtained from references. Finally, the costs of various solution methods are estimated. Results indicate that while a steady-state Navier-Stokes solution can accurately predict control surface hinge moments for small angles of attack and deflection angles, a time-accurate solution is necessary to accurately predict hinge moments in the presence of flow separation. The ability to capture the unsteady vortex shedding behavior present in moderate to large control surface deflections is found to be critical to hinge moment prediction accuracy. Adjoint-based mesh adaptation is shown to give hinge moment predictions similar to a globally-refined mesh for a steady-state 2D simulation.

Taking the pulse of snowmelt: in situ sensors reveal seasonal, event and diurnal patterns of nitrate and dissolved organic matter variability in an upland forest stream

Treesearch

Brian A. Pellerin; John Franco Saraceno; James B. Shanley; Stephen D. Sebestyen; George R. Aiken; Wilfred M. Wollheim; Brian A. Bergamaschi

2012-01-01

Highly resolved time series data are useful to accurately identify the timing, rate, and magnitude of solute transport in streams during hydrologically dynamic periods such as snowmelt. We used in situ optical sensors for nitrate (NO3-) and chromophoric dissolved organic matter fluorescence (FDOM) to measure surface water...

Efficient statistically accurate algorithms for the Fokker-Planck equation in large dimensions

NASA Astrophysics Data System (ADS)

Chen, Nan; Majda, Andrew J.

2018-02-01

Solving the Fokker-Planck equation for high-dimensional complex turbulent dynamical systems is an important and practical issue. However, most traditional methods suffer from the curse of dimensionality and have difficulties in capturing the fat tailed highly intermittent probability density functions (PDFs) of complex systems in turbulence, neuroscience and excitable media. In this article, efficient statistically accurate algorithms are developed for solving both the transient and the equilibrium solutions of Fokker-Planck equations associated with high-dimensional nonlinear turbulent dynamical systems with conditional Gaussian structures. The algorithms involve a hybrid strategy that requires only a small number of ensembles. Here, a conditional Gaussian mixture in a high-dimensional subspace via an extremely efficient parametric method is combined with a judicious non-parametric Gaussian kernel density estimation in the remaining low-dimensional subspace. Particularly, the parametric method provides closed analytical formulae for determining the conditional Gaussian distributions in the high-dimensional subspace and is therefore computationally efficient and accurate. The full non-Gaussian PDF of the system is then given by a Gaussian mixture. Different from traditional particle methods, each conditional Gaussian distribution here covers a significant portion of the high-dimensional PDF. Therefore a small number of ensembles is sufficient to recover the full PDF, which overcomes the curse of dimensionality. Notably, the mixture distribution has significant skill in capturing the transient behavior with fat tails of the high-dimensional non-Gaussian PDFs, and this facilitates the algorithms in accurately describing the intermittency and extreme events in complex turbulent systems. It is shown in a stringent set of test problems that the method only requires an order of O (100) ensembles to successfully recover the highly non-Gaussian transient PDFs in up to 6 dimensions with only small errors.

On the reliability of computed chaotic solutions of non-linear differential equations

NASA Astrophysics Data System (ADS)

Liao, Shijun

2009-08-01

A new concept, namely the critical predictable time Tc, is introduced to give a more precise description of computed chaotic solutions of non-linear differential equations: it is suggested that computed chaotic solutions are unreliable and doubtable when t > Tc. This provides us a strategy to detect reliable solution from a given computed result. In this way, the computational phenomena, such as computational chaos (CC), computational periodicity (CP) and computational prediction uncertainty, which are mainly based on long-term properties of computed time-series, can be completely avoided. Using this concept, the famous conclusion `accurate long-term prediction of chaos is impossible' should be replaced by a more precise conclusion that `accurate prediction of chaos beyond the critical predictable time Tc is impossible'. So, this concept also provides us a timescale to determine whether or not a particular time is long enough for a given non-linear dynamic system. Besides, the influence of data inaccuracy and various numerical schemes on the critical predictable time is investigated in details by using symbolic computation software as a tool. A reliable chaotic solution of Lorenz equation in a rather large interval 0 <= t < 1200 non-dimensional Lorenz time units is obtained for the first time. It is found that the precision of the initial condition and the computed data at each time step, which is mathematically necessary to get such a reliable chaotic solution in such a long time, is so high that it is physically impossible due to the Heisenberg uncertainty principle in quantum physics. This, however, provides us a so-called `precision paradox of chaos', which suggests that the prediction uncertainty of chaos is physically unavoidable, and that even the macroscopical phenomena might be essentially stochastic and thus could be described by probability more economically.

Fully pseudospectral solution of the conformally invariant wave equation near the cylinder at spacelike infinity. III: nonspherical Schwarzschild waves and singularities at null infinity

NASA Astrophysics Data System (ADS)

Frauendiener, Jörg; Hennig, Jörg

2018-03-01

We extend earlier numerical and analytical considerations of the conformally invariant wave equation on a Schwarzschild background from the case of spherically symmetric solutions, discussed in Frauendiener and Hennig (2017 Class. Quantum Grav. 34 045005), to the case of general, nonsymmetric solutions. A key element of our approach is the modern standard representation of spacelike infinity as a cylinder. With a decomposition into spherical harmonics, we reduce the four-dimensional wave equation to a family of two-dimensional equations. These equations can be used to study the behaviour at the cylinder, where the solutions turn out to have, in general, logarithmic singularities at infinitely many orders. We derive regularity conditions that may be imposed on the initial data, in order to avoid the first singular terms. We then demonstrate that the fully pseudospectral time evolution scheme can be applied to this problem leading to a highly accurate numerical reconstruction of the nonsymmetric solutions. We are particularly interested in the behaviour of the solutions at future null infinity, and we numerically show that the singularities spread to null infinity from the critical set, where the cylinder approaches null infinity. The observed numerical behaviour is consistent with similar logarithmic singularities found analytically on the critical set. Finally, we demonstrate that even solutions with singularities at low orders can be obtained with high accuracy by virtue of a coordinate transformation that converts solutions with logarithmic singularities into smooth solutions.

A High-Order Direct Solver for Helmholtz Equations with Neumann Boundary Conditions

NASA Technical Reports Server (NTRS)

Sun, Xian-He; Zhuang, Yu

1997-01-01

In this study, a compact finite-difference discretization is first developed for Helmholtz equations on rectangular domains. Special treatments are then introduced for Neumann and Neumann-Dirichlet boundary conditions to achieve accuracy and separability. Finally, a Fast Fourier Transform (FFT) based technique is used to yield a fast direct solver. Analytical and experimental results show this newly proposed solver is comparable to the conventional second-order elliptic solver when accuracy is not a primary concern, and is significantly faster than that of the conventional solver if a highly accurate solution is required. In addition, this newly proposed fourth order Helmholtz solver is parallel in nature. It is readily available for parallel and distributed computers. The compact scheme introduced in this study is likely extendible for sixth-order accurate algorithms and for more general elliptic equations.

Ultra-fast quantitative imaging using ptychographic iterative engine based digital micro-mirror device

NASA Astrophysics Data System (ADS)

Sun, Aihui; Tian, Xiaolin; Kong, Yan; Jiang, Zhilong; Liu, Fei; Xue, Liang; Wang, Shouyu; Liu, Cheng

2018-01-01

As a lensfree imaging technique, ptychographic iterative engine (PIE) method can provide both quantitative sample amplitude and phase distributions avoiding aberration. However, it requires field of view (FoV) scanning often relying on mechanical translation, which not only slows down measuring speed, but also introduces mechanical errors decreasing both resolution and accuracy in retrieved information. In order to achieve high-accurate quantitative imaging with fast speed, digital micromirror device (DMD) is adopted in PIE for large FoV scanning controlled by on/off state coding by DMD. Measurements were implemented using biological samples as well as USAF resolution target, proving high resolution in quantitative imaging using the proposed system. Considering its fast and accurate imaging capability, it is believed the DMD based PIE technique provides a potential solution for medical observation and measurements.

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.

Measuring three-dimensional interaction potentials using optical interference.

PubMed

Mojarad, Nassir; Sandoghdar, Vahid; Krishnan, Madhavi

2013-04-22

We describe the application of three-dimensional (3D) scattering interferometric (iSCAT) imaging to the measurement of spatial interaction potentials for nano-objects in solution. We study electrostatically trapped gold particles in a nanofluidic device and present details on axial particle localization in the presence of a strongly reflecting interface. Our results demonstrate high-speed (~kHz) particle tracking with subnanometer localization precision in the axial and average 2.5 nm in the lateral dimension. A comparison of the measured levitation heights of trapped particles with the calculated values for traps of various geometries reveals good agreement. Our work demonstrates that iSCAT imaging delivers label-free, high-speed and accurate 3D tracking of nano-objects conducive to probing weak and long-range interaction potentials in solution.

Efficient high-order structure-preserving methods for the generalized Rosenau-type equation with power law nonlinearity

NASA Astrophysics Data System (ADS)

Cai, Jiaxiang; Liang, Hua; Zhang, Chun

2018-06-01

Based on the multi-symplectic Hamiltonian formula of the generalized Rosenau-type equation, a multi-symplectic scheme and an energy-preserving scheme are proposed. To improve the accuracy of the solution, we apply the composition technique to the obtained schemes to develop high-order schemes which are also multi-symplectic and energy-preserving respectively. Discrete fast Fourier transform makes a significant improvement to the computational efficiency of schemes. Numerical results verify that all the proposed schemes have satisfactory performance in providing accurate solution and preserving the discrete mass and energy invariants. Numerical results also show that although each basic time step is divided into several composition steps, the computational efficiency of the composition schemes is much higher than that of the non-composite schemes.

Determination of Betaine in Lycium Barbarum L. by High Performance Capillary Electrophoresis

NASA Astrophysics Data System (ADS)

Liu, Haixing; Wang, Chunyan; Peng, Xuewei

2017-12-01

This paper presents the determination of betaine content in Lycium barbarum L. by high performance capillary electrophoresis (HPCE) method. The borax solution was chosen as buffer solution, and its concentration was 40 mmol at a constant voltage of 20kV and injecting pressure time of 10s at 20°C. Linearity was kept in the concent ration range of 0.0113∼1.45mg of betaine with correlation coefficient of 0.9. The recovery was in the range of 97.95%∼126% (n=4). The sample content of betaine was 29.3mg/g and RSD 6.4% (n=6). This method is specific, simple and rapid and accurate, which is suitable for the detection of the content of betaine in Lycium barbarum L.

Hyperbolic Method for Dispersive PDEs: Same High-Order of Accuracy for Solution, Gradient, and Hessian

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza; Ricchiuto, Mario; Nishikawa, Hiroaki

2016-01-01

In this paper, we introduce a new hyperbolic first-order system for general dispersive partial differential equations (PDEs). We then extend the proposed system to general advection-diffusion-dispersion PDEs. We apply the fourth-order RD scheme of Ref. 1 to the proposed hyperbolic system, and solve time-dependent dispersive equations, including the classical two-soliton KdV and a dispersive shock case. We demonstrate that the predicted results, including the gradient and Hessian (second derivative), are in a very good agreement with the exact solutions. We then show that the RD scheme applied to the proposed system accurately captures dispersive shocks without numerical oscillations. We also verify that the solution, gradient and Hessian are predicted with equal order of accuracy.

High-order solution methods for grey discrete ordinates thermal radiative transfer

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

Maginot, Peter G., E-mail: maginot1@llnl.gov; Ragusa, Jean C., E-mail: jean.ragusa@tamu.edu; Morel, Jim E., E-mail: morel@tamu.edu

This work presents a solution methodology for solving the grey radiative transfer equations that is both spatially and temporally more accurate than the canonical radiative transfer solution technique of linear discontinuous finite element discretization in space with implicit Euler integration in time. We solve the grey radiative transfer equations by fully converging the nonlinear temperature dependence of the material specific heat, material opacities, and Planck function. The grey radiative transfer equations are discretized in space using arbitrary-order self-lumping discontinuous finite elements and integrated in time with arbitrary-order diagonally implicit Runge–Kutta time integration techniques. Iterative convergence of the radiation equation ismore » accelerated using a modified interior penalty diffusion operator to precondition the full discrete ordinates transport operator.« less

High-order solution methods for grey discrete ordinates thermal radiative transfer

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

Maginot, Peter G.; Ragusa, Jean C.; Morel, Jim E.

This paper presents a solution methodology for solving the grey radiative transfer equations that is both spatially and temporally more accurate than the canonical radiative transfer solution technique of linear discontinuous finite element discretization in space with implicit Euler integration in time. We solve the grey radiative transfer equations by fully converging the nonlinear temperature dependence of the material specific heat, material opacities, and Planck function. The grey radiative transfer equations are discretized in space using arbitrary-order self-lumping discontinuous finite elements and integrated in time with arbitrary-order diagonally implicit Runge–Kutta time integration techniques. Iterative convergence of the radiation equation ismore » accelerated using a modified interior penalty diffusion operator to precondition the full discrete ordinates transport operator.« less

High-order solution methods for grey discrete ordinates thermal radiative transfer

DOE PAGES

Maginot, Peter G.; Ragusa, Jean C.; Morel, Jim E.

2016-09-29

This paper presents a solution methodology for solving the grey radiative transfer equations that is both spatially and temporally more accurate than the canonical radiative transfer solution technique of linear discontinuous finite element discretization in space with implicit Euler integration in time. We solve the grey radiative transfer equations by fully converging the nonlinear temperature dependence of the material specific heat, material opacities, and Planck function. The grey radiative transfer equations are discretized in space using arbitrary-order self-lumping discontinuous finite elements and integrated in time with arbitrary-order diagonally implicit Runge–Kutta time integration techniques. Iterative convergence of the radiation equation ismore » accelerated using a modified interior penalty diffusion operator to precondition the full discrete ordinates transport operator.« less

A comparative study of computational solutions to flow over a backward-facing step

NASA Technical Reports Server (NTRS)

Mizukami, M.; Georgiadis, N. J.; Cannon, M. R.

1993-01-01

A comparative study was conducted for computational fluid dynamic solutions to flow over a backward-facing step. This flow is a benchmark problem, with a simple geometry, but involves complicated flow physics such as free shear layers, reattaching flow, recirculation, and high turbulence intensities. Three Reynolds-averaged Navier-Stokes flow solvers with k-epsilon turbulence models were used, each using a different solution algorithm: finite difference, finite element, and hybrid finite element - finite difference. Comparisons were made with existing experimental data. Results showed that velocity profiles and reattachment lengths were predicted reasonably well by all three methods, while the skin friction coefficients were more difficult to predict accurately. It was noted that, in general, selecting an appropriate solver for each problem to be considered is important.

Uncertainty quantification for complex systems with very high dimensional response using Grassmann manifold variations

NASA Astrophysics Data System (ADS)

Giovanis, D. G.; Shields, M. D.

2018-07-01

This paper addresses uncertainty quantification (UQ) for problems where scalar (or low-dimensional vector) response quantities are insufficient and, instead, full-field (very high-dimensional) responses are of interest. To do so, an adaptive stochastic simulation-based methodology is introduced that refines the probability space based on Grassmann manifold variations. The proposed method has a multi-element character discretizing the probability space into simplex elements using a Delaunay triangulation. For every simplex, the high-dimensional solutions corresponding to its vertices (sample points) are projected onto the Grassmann manifold. The pairwise distances between these points are calculated using appropriately defined metrics and the elements with large total distance are sub-sampled and refined. As a result, regions of the probability space that produce significant changes in the full-field solution are accurately resolved. An added benefit is that an approximation of the solution within each element can be obtained by interpolation on the Grassmann manifold. The method is applied to study the probability of shear band formation in a bulk metallic glass using the shear transformation zone theory.

Lifting degeneracy in holographic characterization of colloidal particles using multi-color imaging.

PubMed

Ruffner, David B; Cheong, Fook Chiong; Blusewicz, Jaroslaw M; Philips, Laura A

2018-05-14

Micrometer sized particles can be accurately characterized using holographic video microscopy and Lorenz-Mie fitting. In this work, we explore some of the limitations in holographic microscopy and introduce methods for increasing the accuracy of this technique with the use of multiple wavelengths of laser illumination. Large high index particle holograms have near degenerate solutions that can confuse standard fitting algorithms. Using a model based on diffraction from a phase disk, we explain the source of these degeneracies. We introduce multiple color holography as an effective approach to distinguish between degenerate solutions and provide improved accuracy for the holographic analysis of sub-visible colloidal particles.

A wavelet approach to binary blackholes with asynchronous multitasking

NASA Astrophysics Data System (ADS)

Lim, Hyun; Hirschmann, Eric; Neilsen, David; Anderson, Matthew; Debuhr, Jackson; Zhang, Bo

2016-03-01

Highly accurate simulations of binary black holes and neutron stars are needed to address a variety of interesting problems in relativistic astrophysics. We present a new method for the solving the Einstein equations (BSSN formulation) using iterated interpolating wavelets. Wavelet coefficients provide a direct measure of the local approximation error for the solution and place collocation points that naturally adapt to features of the solution. Further, they exhibit exponential convergence on unevenly spaced collection points. The parallel implementation of the wavelet simulation framework presented here deviates from conventional practice in combining multi-threading with a form of message-driven computation sometimes referred to as asynchronous multitasking.

Some special solutions to the Hyperbolic NLS equation

NASA Astrophysics Data System (ADS)

Vuillon, Laurent; Dutykh, Denys; Fedele, Francesco

2018-04-01

The Hyperbolic Nonlinear SCHRöDINGER equation (HypNLS) arises as a model for the dynamics of three-dimensional narrow-band deep water gravity waves. In this study, the symmetries and conservation laws of this equation are computed. The PETVIASHVILI method is then exploited to numerically compute bi-periodic time-harmonic solutions of the HypNLS equation. In physical space they represent non-localized standing waves. Non-trivial spatial patterns are revealed and an attempt is made to describe them using symbolic dynamics and the language of substitutions. Finally, the dynamics of a slightly perturbed standing wave is numerically investigated by means a highly accurate FOURIER solver.

Dynamical properties in supercooling liquid of trehalose aqueous solution studied by Brillouin scattering

NASA Astrophysics Data System (ADS)

Shibata, Tomohiko; Tominaga, Ayane; Takayama, Haruki; Kojima, Seiji

2013-02-01

Brillouin scattering spectroscopy has been applied to study the dynamical properties of glass transition of trehalose aqueous solutions in a high-frequency gigahertz range and in the temperature range (-190°C ≤ T ≤ 100°C). The temperature variations of sound velocity and attenuation were accurately determined using the refractive index measured by a prism-coupling method. The temperature dependence of relaxation time of the structural relaxation process was determined by the Debye model. Its temperature dependence shows Arrhenius behavior in a liquid state. The parameters of Arrhenius law were also determined as a function of trehalose concentration.

CAG12 - A CSCM based procedure for flow of an equilibrium chemically reacting gas

NASA Technical Reports Server (NTRS)

Green, M. J.; Davy, W. C.; Lombard, C. K.

1985-01-01

The Conservative Supra Characteristic Method (CSCM), an implicit upwind Navier-Stokes algorithm, is extended to the numerical simulation of flows in chemical equilibrium. The resulting computer code known as Chemistry and Gasdynamics Implicit - Version 2 (CAG12) is described. First-order accurate results are presented for inviscid and viscous Mach 20 flows of air past a hemisphere-cylinder. The solution procedure captures the bow shock in a chemically reacting gas, a technique that is needed for simulating high altitude, rarefied flows. In an initial effort to validate the code, the inviscid results are compared with published gasdynamic and chemistry solutions and satisfactorily agreement is obtained.

Comparison of Fully-Compressible Equation Sets for Atmospheric Dynamics

NASA Technical Reports Server (NTRS)

Ahmad, Nashat N.

2016-01-01

Traditionally, the equation for the conservation of energy used in atmospheric models is based on potential temperature and is used in place of the total energy conservation. This paper compares the application of the two equations sets for both the Euler and the Navier-Stokes solutions using several benchmark test cases. A high-resolution wave-propagation method which accurately takes into account the source term due to gravity is used for computing the non-hydrostatic atmospheric flows. It is demonstrated that there is little to no difference between the results obtained using the two different equation sets for Euler as well as Navier-Stokes solutions.

The L sub 1 finite element method for pure convection problems

NASA Technical Reports Server (NTRS)

Jiang, Bo-Nan

1991-01-01

The least squares (L sub 2) finite element method is introduced for 2-D steady state pure convection problems with smooth solutions. It is proven that the L sub 2 method has the same stability estimate as the original equation, i.e., the L sub 2 method has better control of the streamline derivative. Numerical convergence rates are given to show that the L sub 2 method is almost optimal. This L sub 2 method was then used as a framework to develop an iteratively reweighted L sub 2 finite element method to obtain a least absolute residual (L sub 1) solution for problems with discontinuous solutions. This L sub 1 finite element method produces a nonoscillatory, nondiffusive and highly accurate numerical solution that has a sharp discontinuity in one element on both coarse and fine meshes. A robust reweighting strategy was also devised to obtain the L sub 1 solution in a few iterations. A number of examples solved by using triangle and bilinear elements are presented.

Numerical applications of the advective-diffusive codes for the inner magnetosphere

NASA Astrophysics Data System (ADS)

Aseev, N. A.; Shprits, Y. Y.; Drozdov, A. Y.; Kellerman, A. C.

2016-11-01

In this study we present analytical solutions for convection and diffusion equations. We gather here the analytical solutions for the one-dimensional convection equation, the two-dimensional convection problem, and the one- and two-dimensional diffusion equations. Using obtained analytical solutions, we test the four-dimensional Versatile Electron Radiation Belt code (the VERB-4D code), which solves the modified Fokker-Planck equation with additional convection terms. The ninth-order upwind numerical scheme for the one-dimensional convection equation shows much more accurate results than the results obtained with the third-order scheme. The universal limiter eliminates unphysical oscillations generated by high-order linear upwind schemes. Decrease in the space step leads to convergence of a numerical solution of the two-dimensional diffusion equation with mixed terms to the analytical solution. We compare the results of the third- and ninth-order schemes applied to magnetospheric convection modeling. The results show significant differences in electron fluxes near geostationary orbit when different numerical schemes are used.

Overload control of artificial gravity facility using spinning tether system for high eccentricity transfer orbits

NASA Astrophysics Data System (ADS)

Gou, Xing-wang; Li, Ai-jun; Tian, Hao-chang; Wang, Chang-qing; Lu, Hong-shi

2018-06-01

As the major part of space life supporting systems, artificial gravity requires further study before it becomes mature. Spinning tether system is a good alternative solution to provide artificial gravity for the whole spacecraft other than additional devices, and its longer tether length could significantly reduce spinning velocity and thus enhance comfortability. An approximated overload-based feedback method is proposed to provide estimated spinning velocity signals for controller, so that gravity level could be accurately controlled without complicated GPS modules. System behavior in high eccentricity transfer orbits is also studied to give a complete knowledge of the spinning stabilities. The application range of the proposed method is studied in various orbit cases and spinning velocities, indicating that it is accurate and reliable for most of the mission phases especially for the final constant gravity level phase. In order to provide stable gravity level for transfer orbit missions, a sliding mode controller based on estimated angular signals is designed for closed-loop control. Numerical results indicate that the combination of overload-based feedback and sliding mode controller could satisfy most of the long-term artificial gravity missions. It is capable of forming flexible gravity environment in relatively good accuracy even in the lowest possible orbital radiuses and high eccentricity orbits of crewed space missions. The proposed scheme provides an effective tether solution for the artificial gravity construction in interstellar travel.

Interior radiances in optically deep absorbing media. 1: Exact solutions for one-dimensional model

NASA Technical Reports Server (NTRS)

Kattawar, G. W.; Plass, G. N.

1973-01-01

The exact solutions are obtained for a one dimensional model of a scattering and absorbing medium. The results are given for both the reflected and transmitted radiance for any arbitrary surface albedo as well as for the interior radiance. These same quantities are calculated by the matrix operator method. The relative error of the solutions is obtained by comparison with the exact solutions as well as by an error analysis of the equations. The importance of an accurate starting value for the reflection and transmission operators is shown. A fourth order Runge-Kutta method can be used to solve the differential equations satisfied by these operators in order to obtain such accurate starting values.

Accurate chemical master equation solution using multi-finite buffers

DOE PAGES

Cao, Youfang; Terebus, Anna; Liang, Jie

2016-06-29

Here, the discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multiscale nature of many networks where reaction rates have a large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multifinite buffers for reducing the state spacemore » by $O(n!)$, exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be precomputed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multiscale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks.« less

Accurate chemical master equation solution using multi-finite buffers

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

Cao, Youfang; Terebus, Anna; Liang, Jie

Here, the discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multiscale nature of many networks where reaction rates have a large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multifinite buffers for reducing the state spacemore » by $O(n!)$, exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be precomputed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multiscale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks.« less

Linear free-energy relationships between a single gas-phase ab initio equilibrium bond length and experimental pKa values in aqueous solution.

PubMed

Alkorta, Ibon; Popelier, Paul L A

2015-02-02

Remarkably simple yet effective linear free energy relationships were discovered between a single ab initio computed bond length in the gas phase and experimental pKa values in aqueous solution. The formation of these relationships is driven by chemical features such as functional groups, meta/para substitution and tautomerism. The high structural content of the ab initio bond length makes a given data set essentially divide itself into high correlation subsets (HCSs). Surprisingly, all molecules in a given high correlation subset share the same conformation in the gas phase. Here we show that accurate pKa values can be predicted from such HCSs. This is achieved within an accuracy of 0.2 pKa units for 5 drug molecules. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Utilization of Low Gravity Environment for Measuring Liquid Viscosity

NASA Technical Reports Server (NTRS)

Antar, Basil N.; Ethridge, Edwin

1998-01-01

The method of drop coalescence is used for determining the viscosity of highly viscous undercooled liquids. Low gravity environment is necessary in order to allow for examining large volumes affording much higher accuracy for the viscosity calculations than possible for smaller volumes available under 1 - g conditions. The drop coalescence method is preferred over the drop oscillation technique since the latter method can only be applied for liquids with vanishingly small viscosities. The technique developed relies on both the highly accurate solution of the Navier-Stokes equations as well as on data from experiments conducted in near zero gravity environment. Results are presented for method validation experiments recently performed on board the NASA/KC-135 aircraft. While the numerical solution was produced using the Boundary Element Method. In these tests the viscosity of a highly viscous liquid, glycerine at room temperature, was determined using the liquid coalescence method. The results from these experiments will be discussed.

Time-Accurate Solutions of Incompressible Navier-Stokes Equations for Potential Turbopump Applications

NASA Technical Reports Server (NTRS)

Kiris, Cetin; Kwak, Dochan

2001-01-01

Two numerical procedures, one based on artificial compressibility method and the other pressure projection method, are outlined for obtaining time-accurate solutions of the incompressible Navier-Stokes equations. The performance of the two method are compared by obtaining unsteady solutions for the evolution of twin vortices behind a at plate. Calculated results are compared with experimental and other numerical results. For an un- steady ow which requires small physical time step, pressure projection method was found to be computationally efficient since it does not require any subiterations procedure. It was observed that the artificial compressibility method requires a fast convergence scheme at each physical time step in order to satisfy incompressibility condition. This was obtained by using a GMRES-ILU(0) solver in our computations. When a line-relaxation scheme was used, the time accuracy was degraded and time-accurate computations became very expensive.

Fast and Accurate Construction of Ultra-Dense Consensus Genetic Maps Using Evolution Strategy Optimization

PubMed Central

Mester, David; Ronin, Yefim; Schnable, Patrick; Aluru, Srinivas; Korol, Abraham

2015-01-01

Our aim was to develop a fast and accurate algorithm for constructing consensus genetic maps for chip-based SNP genotyping data with a high proportion of shared markers between mapping populations. Chip-based genotyping of SNP markers allows producing high-density genetic maps with a relatively standardized set of marker loci for different mapping populations. The availability of a standard high-throughput mapping platform simplifies consensus analysis by ignoring unique markers at the stage of consensus mapping thereby reducing mathematical complicity of the problem and in turn analyzing bigger size mapping data using global optimization criteria instead of local ones. Our three-phase analytical scheme includes automatic selection of ~100-300 of the most informative (resolvable by recombination) markers per linkage group, building a stable skeletal marker order for each data set and its verification using jackknife re-sampling, and consensus mapping analysis based on global optimization criterion. A novel Evolution Strategy optimization algorithm with a global optimization criterion presented in this paper is able to generate high quality, ultra-dense consensus maps, with many thousands of markers per genome. This algorithm utilizes "potentially good orders" in the initial solution and in the new mutation procedures that generate trial solutions, enabling to obtain a consensus order in reasonable time. The developed algorithm, tested on a wide range of simulated data and real world data (Arabidopsis), outperformed two tested state-of-the-art algorithms by mapping accuracy and computation time. PMID:25867943

Simulation of floods caused by overloaded sewer systems: extensions of shallow-water equations

NASA Astrophysics Data System (ADS)

Hilden, Michael

2005-03-01

The outflow of water from a manhole onto a street is a typical flow problem within the simulation of floods in urban areas that are caused by overloaded sewer systems in the event of heavy rains. The reliable assessment of the flood risk for the connected houses requires accurate simulations of the water flow processes in the sewer system and in the street.The Navier-Stokes equations (NSEs) describe the free surface flow of the fluid water accurately, but since their numerical solution requires high CPU times and much memory, their application is not practical. However, their solutions for selected flow problems are applied as reference states to assess the results of other model approaches.The classical shallow-water equations (SWEs) require only fractions (factor 1/100) of the NSEs' computational effort. They assume hydrostatic pressure distribution, depth-averaged horizontal velocities and neglect vertical velocities. These shallow-water assumptions are not fulfilled for the outflow of water from a manhole onto the street. Accordingly, calculations show differences between NSEs and SWEs solutions.The SWEs are extended in order to assess the flood risks in urban areas reliably within applicable computational efforts. Separating vortex regions from the main flow and approximating vertical velocities to involve their contributions into a pressure correction yield suitable results.

Essentially nonoscillatory postprocessing filtering methods

NASA Technical Reports Server (NTRS)

Lafon, F.; Osher, S.

1992-01-01

High order accurate centered flux approximations used in the computation of numerical solutions to nonlinear partial differential equations produce large oscillations in regions of sharp transitions. Here, we present a new class of filtering methods denoted by Essentially Nonoscillatory Least Squares (ENOLS), which constructs an upgraded filtered solution that is close to the physically correct weak solution of the original evolution equation. Our method relies on the evaluation of a least squares polynomial approximation to oscillatory data using a set of points which is determined via the ENO network. Numerical results are given in one and two space dimensions for both scalar and systems of hyperbolic conservation laws. Computational running time, efficiency, and robustness of method are illustrated in various examples such as Riemann initial data for both Burgers' and Euler's equations of gas dynamics. In all standard cases, the filtered solution appears to converge numerically to the correct solution of the original problem. Some interesting results based on nonstandard central difference schemes, which exactly preserve entropy, and have been recently shown generally not to be weakly convergent to a solution of the conservation law, are also obtained using our filters.

Using Large Signal Code TESLA for Wide Band Klystron Simulations

DTIC Science & Technology

2006-04-01

tuning procedure TESLA simulates of high power klystron [3]. accurately actual eigenmodes of the structure as a solution Wide band klystrons very often...on band klystrons with two-gap two-mode resonators. The decomposition of simulation region into an external results of TESLA simulations for NRL S ...UNCLASSIFIED Defense Technical Information Center Compilation Part Notice ADP022454 TITLE: Using Large Signal Code TESLA for Wide Band Klystron

High Temperature Catalytically Assisted Combustion.

DTIC Science & Technology

1983-07-31

AUTHOR(S) F.V. Bracco, B.S.H. Royce, C. Bruno, D.A. Santavicca, Y. Stein 16I. SUPPLEMENTARY NOTATION FIELD GROUP - SUB. GR. ’Catalytic Combustion... controlling radial gradients. These functions can be very accurate for fully developed steady flows but require significant adjustments for transient...however, to limit computation costs, the reported solutions were obtained using the quasi -steady gas assumption already employed by T’ien in his one

High speed inviscid compressible flow by the finite element method

NASA Technical Reports Server (NTRS)

Zienkiewicz, O. C.; Loehner, R.; Morgan, K.

1984-01-01

The finite element method and an explicit time stepping algorithm which is based on Taylor-Galerkin schemes with an appropriate artificial viscosity is combined with an automatic mesh refinement process which is designed to produce accurate steady state solutions to problems of inviscid compressible flow in two dimensions. The results of two test problems are included which demonstrate the excellent performance characteristics of the proposed procedures.

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

He, Yang; Xiao, Jianyuan; Zhang, Ruili

Hamiltonian time integrators for the Vlasov-Maxwell equations are developed by a Hamiltonian splitting technique. The Hamiltonian functional is split into five parts, which produces five exactly solvable subsystems. Each subsystem is a Hamiltonian system equipped with the Morrison-Marsden-Weinstein Poisson bracket. Compositions of the exact solutions provide Poisson structure preserving/Hamiltonian methods of arbitrary high order for the Vlasov-Maxwell equations. They are then accurate and conservative over a long time because of the Poisson-preserving nature.

Spectrally formulated user-defined element in conventional finite element environment for wave motion analysis in 2-D composite structures

NASA Astrophysics Data System (ADS)

Khalili, Ashkan; Jha, Ratneshwar; Samaratunga, Dulip

2016-11-01

Wave propagation analysis in 2-D composite structures is performed efficiently and accurately through the formulation of a User-Defined Element (UEL) based on the wavelet spectral finite element (WSFE) method. The WSFE method is based on the first-order shear deformation theory which yields accurate results for wave motion at high frequencies. The 2-D WSFE model is highly efficient computationally and provides a direct relationship between system input and output in the frequency domain. The UEL is formulated and implemented in Abaqus (commercial finite element software) for wave propagation analysis in 2-D composite structures with complexities. Frequency domain formulation of WSFE leads to complex valued parameters, which are decoupled into real and imaginary parts and presented to Abaqus as real values. The final solution is obtained by forming a complex value using the real number solutions given by Abaqus. Five numerical examples are presented in this article, namely undamaged plate, impacted plate, plate with ply drop, folded plate and plate with stiffener. Wave motions predicted by the developed UEL correlate very well with Abaqus simulations. The results also show that the UEL largely retains computational efficiency of the WSFE method and extends its ability to model complex features.

A Highly Reliable and Cost-Efficient Multi-Sensor System for Land Vehicle Positioning.

PubMed

Li, Xu; Xu, Qimin; Li, Bin; Song, Xianghui

2016-05-25

In this paper, we propose a novel positioning solution for land vehicles which is highly reliable and cost-efficient. The proposed positioning system fuses information from the MEMS-based reduced inertial sensor system (RISS) which consists of one vertical gyroscope and two horizontal accelerometers, low-cost GPS, and supplementary sensors and sources. First, pitch and roll angle are accurately estimated based on a vehicle kinematic model. Meanwhile, the negative effect of the uncertain nonlinear drift of MEMS inertial sensors is eliminated by an H∞ filter. Further, a distributed-dual-H∞ filtering (DDHF) mechanism is adopted to address the uncertain nonlinear drift of the MEMS-RISS and make full use of the supplementary sensors and sources. The DDHF is composed of a main H∞ filter (MHF) and an auxiliary H∞ filter (AHF). Finally, a generalized regression neural network (GRNN) module with good approximation capability is specially designed for the MEMS-RISS. A hybrid methodology which combines the GRNN module and the AHF is utilized to compensate for RISS position errors during GPS outages. To verify the effectiveness of the proposed solution, road-test experiments with various scenarios were performed. The experimental results illustrate that the proposed system can achieve accurate and reliable positioning for land vehicles.

A Highly Reliable and Cost-Efficient Multi-Sensor System for Land Vehicle Positioning

PubMed Central

Li, Xu; Xu, Qimin; Li, Bin; Song, Xianghui

2016-01-01

In this paper, we propose a novel positioning solution for land vehicles which is highly reliable and cost-efficient. The proposed positioning system fuses information from the MEMS-based reduced inertial sensor system (RISS) which consists of one vertical gyroscope and two horizontal accelerometers, low-cost GPS, and supplementary sensors and sources. First, pitch and roll angle are accurately estimated based on a vehicle kinematic model. Meanwhile, the negative effect of the uncertain nonlinear drift of MEMS inertial sensors is eliminated by an H∞ filter. Further, a distributed-dual-H∞ filtering (DDHF) mechanism is adopted to address the uncertain nonlinear drift of the MEMS-RISS and make full use of the supplementary sensors and sources. The DDHF is composed of a main H∞ filter (MHF) and an auxiliary H∞ filter (AHF). Finally, a generalized regression neural network (GRNN) module with good approximation capability is specially designed for the MEMS-RISS. A hybrid methodology which combines the GRNN module and the AHF is utilized to compensate for RISS position errors during GPS outages. To verify the effectiveness of the proposed solution, road-test experiments with various scenarios were performed. The experimental results illustrate that the proposed system can achieve accurate and reliable positioning for land vehicles. PMID:27231917

High precision UTDR measurements by sonic velocity compensation with reference transducer.

PubMed

Stade, Sam; Kallioinen, Mari; Mänttäri, Mika; Tuuva, Tuure

2014-07-02

An ultrasonic sensor design with sonic velocity compensation is developed to improve the accuracy of distance measurement in membrane modules. High accuracy real-time distance measurements are needed in membrane fouling and compaction studies. The benefits of the sonic velocity compensation with a reference transducer are compared to the sonic velocity calculated with the measured temperature and pressure using the model by Belogol'skii, Sekoyan et al. In the experiments the temperature was changed from 25 to 60 °C at pressures of 0.1, 0.3 and 0.5 MPa. The set measurement distance was 17.8 mm. Distance measurements with sonic velocity compensation were over ten times more accurate than the ones calculated based on the model. Using the reference transducer measured sonic velocity, the standard deviations for the distance measurements varied from 0.6 to 2.0 µm, while using the calculated sonic velocity the standard deviations were 21-39 µm. In industrial liquors, not only the temperature and the pressure, which were studied in this paper, but also the properties of the filtered solution, such as solute concentration, density, viscosity, etc., may vary greatly, leading to inaccuracy in the use of the Belogol'skii, Sekoyan et al. model. Therefore, calibration of the sonic velocity with reference transducers is needed for accurate distance measurements.

Real-time synthetic vision cockpit display for general aviation

NASA Astrophysics Data System (ADS)

Hansen, Andrew J.; Smith, W. Garth; Rybacki, Richard M.

1999-07-01

Low cost, high performance graphics solutions based on PC hardware platforms are now capable of rendering synthetic vision of a pilot's out-the-window view during all phases of flight. When coupled to a GPS navigation payload the virtual image can be fully correlated to the physical world. In particular, differential GPS services such as the Wide Area Augmentation System WAAS will provide all aviation users with highly accurate 3D navigation. As well, short baseline GPS attitude systems are becoming a viable and inexpensive solution. A glass cockpit display rendering geographically specific imagery draped terrain in real-time can be coupled with high accuracy (7m 95% positioning, sub degree pointing), high integrity (99.99999% position error bound) differential GPS navigation/attitude solutions to provide both situational awareness and 3D guidance to (auto) pilots throughout en route, terminal area, and precision approach phases of flight. This paper describes the technical issues addressed when coupling GPS and glass cockpit displays including the navigation/display interface, real-time 60 Hz rendering of terrain with multiple levels of detail under demand paging, and construction of verified terrain databases draped with geographically specific satellite imagery. Further, on-board recordings of the navigation solution and the cockpit display provide a replay facility for post-flight simulation based on live landings as well as synchronized multiple display channels with different views from the same flight. PC-based solutions which integrate GPS navigation and attitude determination with 3D visualization provide the aviation community, and general aviation in particular, with low cost high performance guidance and situational awareness in all phases of flight.

Assessment of a hybrid finite element and finite volume code for turbulent incompressible flows

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

Xia, Yidong, E-mail: yidong.xia@inl.gov; Wang, Chuanjin; Luo, Hong

Hydra-TH is a hybrid finite-element/finite-volume incompressible/low-Mach flow simulation code based on the Hydra multiphysics toolkit being developed and used for thermal-hydraulics applications. In the present work, a suite of verification and validation (V&V) test problems for Hydra-TH was defined to meet the design requirements of the Consortium for Advanced Simulation of Light Water Reactors (CASL). The intent for this test problem suite is to provide baseline comparison data that demonstrates the performance of the Hydra-TH solution methods. The simulation problems vary in complexity from laminar to turbulent flows. A set of RANS and LES turbulence models were used in themore » simulation of four classical test problems. Numerical results obtained by Hydra-TH agreed well with either the available analytical solution or experimental data, indicating the verified and validated implementation of these turbulence models in Hydra-TH. Where possible, some form of solution verification has been attempted to identify sensitivities in the solution methods, and suggest best practices when using the Hydra-TH code. -- Highlights: •We performed a comprehensive study to verify and validate the turbulence models in Hydra-TH. •Hydra-TH delivers 2nd-order grid convergence for the incompressible Navier–Stokes equations. •Hydra-TH can accurately simulate the laminar boundary layers. •Hydra-TH can accurately simulate the turbulent boundary layers with RANS turbulence models. •Hydra-TH delivers high-fidelity LES capability for simulating turbulent flows in confined space.« less

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

NASA Astrophysics Data System (ADS)

Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel

2018-06-01

We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.

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.

Experiences with Acquiring Highly Redundant Spatial Data to Support Driverless Vehicle Technologies

NASA Astrophysics Data System (ADS)

Koppanyi, Z.; Toth, C. K.

2018-05-01

As vehicle technology is moving towards higher autonomy, the demand for highly accurate geospatial data is rapidly increasing, as accurate maps have a huge potential of increasing safety. In particular, high definition 3D maps, including road topography and infrastructure, as well as city models along the transportation corridors represent the necessary support for driverless vehicles. In this effort, a vehicle equipped with high-, medium- and low-resolution active and passive cameras acquired data in a typical traffic environment, represented here by the OSU campus, where GPS/GNSS data are available along with other navigation sensor data streams. The data streams can be used for two purposes. First, high-definition 3D maps can be created by integrating all the sensory data, and Data Analytics/Big Data methods can be tested for automatic object space reconstruction. Second, the data streams can support algorithmic research for driverless vehicle technologies, including object avoidance, navigation/positioning, detecting pedestrians and bicyclists, etc. Crucial cross-performance analyses on map database resolution and accuracy with respect to sensor performance metrics to achieve economic solution for accurate driverless vehicle positioning can be derived. These, in turn, could provide essential information on optimizing the choice of geospatial map databases and sensors' quality to support driverless vehicle technologies. The paper reviews the data acquisition and primary data processing challenges and performance results.

Impact of sampling strategy on stream load estimates in till landscape of the Midwest

USGS Publications Warehouse

Vidon, P.; Hubbard, L.E.; Soyeux, E.

2009-01-01

Accurately estimating various solute loads in streams during storms is critical to accurately determine maximum daily loads for regulatory purposes. This study investigates the impact of sampling strategy on solute load estimates in streams in the US Midwest. Three different solute types (nitrate, magnesium, and dissolved organic carbon (DOC)) and three sampling strategies are assessed. Regardless of the method, the average error on nitrate loads is higher than for magnesium or DOC loads, and all three methods generally underestimate DOC loads and overestimate magnesium loads. Increasing sampling frequency only slightly improves the accuracy of solute load estimates but generally improves the precision of load calculations. This type of investigation is critical for water management and environmental assessment so error on solute load calculations can be taken into account by landscape managers, and sampling strategies optimized as a function of monitoring objectives. ?? 2008 Springer Science+Business Media B.V.

Accurate ω-ψ Spectral Solution of the Singular Driven Cavity Problem

NASA Astrophysics Data System (ADS)

Auteri, F.; Quartapelle, L.; Vigevano, L.

2002-08-01

This article provides accurate spectral solutions of the driven cavity problem, calculated in the vorticity-stream function representation without smoothing the corner singularities—a prima facie impossible task. As in a recent benchmark spectral calculation by primitive variables of Botella and Peyret, closed-form contributions of the singular solution for both zero and finite Reynolds numbers are subtracted from the unknown of the problem tackled here numerically in biharmonic form. The method employed is based on a split approach to the vorticity and stream function equations, a Galerkin-Legendre approximation of the problem for the perturbation, and an evaluation of the nonlinear terms by Gauss-Legendre numerical integration. Results computed for Re=0, 100, and 1000 compare well with the benchmark steady solutions provided by the aforementioned collocation-Chebyshev projection method. The validity of the proposed singularity subtraction scheme for computing time-dependent solutions is also established.

ROI on yield data analysis systems through a business process management strategy

NASA Astrophysics Data System (ADS)

Rehani, Manu; Strader, Nathan; Hanson, Jeff

2005-05-01

The overriding motivation for yield engineering is profitability. This is achieved through application of yield management. The first application is to continually reduce waste in the form of yield loss. New products, new technologies and the dynamic state of the process and equipment keep introducing new ways to cause yield loss. In response, the yield management efforts have to continually come up with new solutions to minimize it. The second application of yield engineering is to aid in accurate product pricing. This is achieved through predicting future results of the yield engineering effort. The more accurate the yield prediction, the more accurate the wafer start volume, the more accurate the wafer pricing. Another aspect of yield prediction pertains to gauging the impact of a yield problem and predicting how long that will last. The ability to predict such impacts again feeds into wafer start calculations and wafer pricing. The question then is that if the stakes on yield management are so high why is it that most yield management efforts are run like science and engineering projects and less like manufacturing? In the eighties manufacturing put the theory of constraints1 into practice and put a premium on stability and predictability in manufacturing activities, why can't the same be done for yield management activities? This line of introspection led us to define and implement a business process to manage the yield engineering activities. We analyzed the best known methods (BKM) and deployed a workflow tool to make them the standard operating procedure (SOP) for yield managment. We present a case study in deploying a Business Process Management solution for Semiconductor Yield Engineering in a high-mix ASIC environment. We will present a description of the situation prior to deployment, a window into the development process and a valuation of the benefits.

Ion aggregation in high salt solutions. III. Computational vibrational spectroscopy of HDO in aqueous salt solutions

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

Choi, Jun-Ho; Lim, Sohee; Chon, Bonghwan

The vibrational frequency, frequency fluctuation dynamics, and transition dipole moment of the O—D stretch mode of HDO molecule in aqueous solutions are strongly dependent on its local electrostatic environment and hydrogen-bond network structure. Therefore, the time-resolved vibrational spectroscopy the O—D stretch mode has been particularly used to investigate specific ion effects on water structure. Despite prolonged efforts to understand the interplay of O—D vibrational dynamics with local water hydrogen-bond network and ion aggregate structures in high salt solutions, still there exists a gap between theory and experiment due to a lack of quantitative model for accurately describing O—D stretch frequencymore » in high salt solutions. To fill this gap, we have performed numerical simulations of Raman scattering and IR absorption spectra of the O—D stretch mode of HDO in highly concentrated NaCl and KSCN solutions and compared them with experimental results. Carrying out extensive quantum chemistry calculations on not only water clusters but also ion-water clusters, we first developed a distributed vibrational solvatochromic charge model for the O—D stretch mode in aqueous salt solutions. Furthermore, the non-Condon effect on the vibrational transition dipole moment of the O—D stretch mode was fully taken into consideration with the charge response kernel that is non-local polarizability density. From the fluctuating O—D stretch mode frequencies and transition dipole vectors obtained from the molecular dynamics simulations, the O—D stretch Raman scattering and IR absorption spectra of HDO in salt solutions could be calculated. The polarization effect on the transition dipole vector of the O—D stretch mode is shown to be important and the asymmetric line shapes of the O—D stretch Raman scattering and IR absorption spectra of HDO especially in highly concentrated NaCl and KSCN solutions are in quantitative agreement with experimental results. We anticipate that this computational approach will be of critical use in interpreting linear and nonlinear vibrational spectroscopies of HDO molecule that is considered as an excellent local probe for monitoring local electrostatic and hydrogen-bonding environment in not just salt but also other confined and crowded solutions.« less

Reliability of chemotherapy preparation processes: Evaluating independent double-checking and computer-assisted gravimetric control.

PubMed

Carrez, Laurent; Bouchoud, Lucie; Fleury-Souverain, Sandrine; Combescure, Christophe; Falaschi, Ludivine; Sadeghipour, Farshid; Bonnabry, Pascal

2017-03-01

Background and objectives Centralized chemotherapy preparation units have established systematic strategies to avoid errors. Our work aimed to evaluate the accuracy of manual preparations associated with different control methods. Method A simulation study in an operational setting used phenylephrine and lidocaine as markers. Each operator prepared syringes that were controlled using a different method during each of three sessions (no control, visual double-checking, and gravimetric control). Eight reconstitutions and dilutions were prepared in each session, with variable doses and volumes, using different concentrations of stock solutions. Results were analyzed according to qualitative (choice of stock solution) and quantitative criteria (accurate, <5% deviation from the target concentration; weakly accurate, 5%-10%; inaccurate, 10%-30%; wrong, >30% deviation). Results Eleven operators carried out 19 sessions. No final preparation (n = 438) contained a wrong drug. The protocol involving no control failed to detect 1 of 3 dose errors made and double-checking failed to detect 3 of 7 dose errors. The gravimetric control method detected all 5 out of 5 dose errors. The accuracy of the doses measured was equivalent across the control methods ( p = 0.63 Kruskal-Wallis). The final preparations ranged from 58% to 60% accurate, 25% to 27% weakly accurate, 14% to 17% inaccurate and 0.9% wrong. A high variability was observed between operators. Discussion Gravimetric control was the only method able to detect all dose errors, but it did not improve dose accuracy. A dose accuracy with <5% deviation cannot always be guaranteed using manual production. Automation should be considered in the future.

Microstrip Ring Resonator for Soil Moisture Measurements

NASA Technical Reports Server (NTRS)

Sarabandi, Kamal; Li, Eric S.

1993-01-01

Accurate determination of spatial soil moisture distribution and monitoring its temporal variation have a significant impact on the outcomes of hydrologic, ecologic, and climatic models. Development of a successful remote sensing instrument for soil moisture relies on the accurate knowledge of the soil dielectric constant (epsilon(sub soil)) to its moisture content. Two existing methods for measurement of dielectric constant of soil at low and high frequencies are, respectively, the time domain reflectometry and the reflection coefficient measurement using an open-ended coaxial probe. The major shortcoming of these methods is the lack of accurate determination of the imaginary part of epsilon(sub soil). In this paper a microstrip ring resonator is proposed for the accurate measurement of soil dielectric constant. In this technique the microstrip ring resonator is placed in contact with soil medium and the real and imaginary parts of epsilon(sub soil) are determined from the changes in the resonant frequency and the quality factor of the resonator respectively. The solution of the electromagnetic problem is obtained using a hybrid approach based on the method of moments solution of the quasi-static formulation in conjunction with experimental data obtained from reference dielectric samples. Also a simple inversion algorithm for epsilon(sub soil) = epsilon'(sub r) + j(epsilon"(sub r)) based on regression analysis is obtained. It is shown that the wide dynamic range of the measured quantities provides excellent accuracy in the dielectric constant measurement. A prototype microstrip ring resonator at L-band is designed and measurements of soil with different moisture contents are presented and compared with other approaches.

Numerical algorithm comparison for the accurate and efficient computation of high-incidence vortical flow

NASA Technical Reports Server (NTRS)

Chaderjian, Neal M.

1991-01-01

Computations from two Navier-Stokes codes, NSS and F3D, are presented for a tangent-ogive-cylinder body at high angle of attack. Features of this steady flow include a pair of primary vortices on the leeward side of the body as well as secondary vortices. The topological and physical plausibility of this vortical structure is discussed. The accuracy of these codes are assessed by comparison of the numerical solutions with experimental data. The effects of turbulence model, numerical dissipation, and grid refinement are presented. The overall efficiency of these codes are also assessed by examining their convergence rates, computational time per time step, and maximum allowable time step for time-accurate computations. Overall, the numerical results from both codes compared equally well with experimental data, however, the NSS code was found to be significantly more efficient than the F3D code.

CHARMS: The Cryogenic, High-Accuracy Refraction Measuring System

NASA Technical Reports Server (NTRS)

Frey, Bradley; Leviton, Douglas

2004-01-01

The success of numerous upcoming NASA infrared (IR) missions will rely critically on accurate knowledge of the IR refractive indices of their constituent optical components at design operating temperatures. To satisfy the demand for such data, we have built a Cryogenic, High-Accuracy Refraction Measuring System (CHARMS), which, for typical 1R materials. can measure the index of refraction accurate to (+ or -) 5 x 10sup -3 . This versatile, one-of-a-kind facility can also measure refractive index over a wide range of wavelengths, from 0.105 um in the far-ultraviolet to 6 um in the IR, and over a wide range of temperatures, from 10 K to 100 degrees C, all with comparable accuracies. We first summarize the technical challenges we faced and engineering solutions we developed during the construction of CHARMS. Next we present our "first light," index of refraction data for fused silica and compare our data to previously published results.

Accurate Monotonicity - Preserving Schemes With Runge-Kutta Time Stepping

NASA Technical Reports Server (NTRS)

Suresh, A.; Huynh, H. T.

1997-01-01

A new class of high-order monotonicity-preserving schemes for the numerical solution of conservation laws is presented. The interface value in these schemes is obtained by limiting a higher-order polynominal reconstruction. The limiting is designed to preserve accuracy near extrema and to work well with Runge-Kutta time stepping. Computational efficiency is enhanced by a simple test that determines whether the limiting procedure is needed. For linear advection in one dimension, these schemes are shown as well as the Euler equations also confirm their high accuracy, good shock resolution, and computational efficiency.

The appropriate use of technology (particularly in medical problems of the elderly).

PubMed

Gilbert, F I

1990-09-01

Technology, particularly "high" technology, with little solid data, is often blamed for much of our increasing cost of health care. Politics and emotions are poor substitutes for accurate information needed for rational solutions. By targeting the desired outcome and studying the process needed to reach the outcome, we can make better decisions. The methods of designing, conducting and funding the studies needed to answer the difficult questions posed by the use of high technology in the elderly are available. Do we have the wisdom to use them?

Chance-constrained economic dispatch with renewable energy and storage

DOE PAGES

Cheng, Jianqiang; Chen, Richard Li-Yang; Najm, Habib N.; ...

2018-04-19

Increased penetration of renewables, along with uncertainties associated with them, have transformed how power systems are operated. High levels of uncertainty means that it is not longer possible to guarantee operational feasibility with certainty, instead constraints are required to be satisfied with high probability. We present a chance-constrained economic dispatch model that efficiently integrates energy storage and high renewable penetration to satisfy renewable portfolio requirements. Specifically, it is required that wind energy contributes at least a prespecified ratio of the total demand and that the scheduled wind energy is dispatchable with high probability. We develop an approximated partial sample averagemore » approximation (PSAA) framework to enable efficient solution of large-scale chanceconstrained economic dispatch problems. Computational experiments on the IEEE-24 bus system show that the proposed PSAA approach is more accurate, closer to the prescribed tolerance, and about 100 times faster than sample average approximation. Improved efficiency of our PSAA approach enables solution of WECC-240 system in minutes.« less

Chance-constrained economic dispatch with renewable energy and storage

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

Cheng, Jianqiang; Chen, Richard Li-Yang; Najm, Habib N.

Increased penetration of renewables, along with uncertainties associated with them, have transformed how power systems are operated. High levels of uncertainty means that it is not longer possible to guarantee operational feasibility with certainty, instead constraints are required to be satisfied with high probability. We present a chance-constrained economic dispatch model that efficiently integrates energy storage and high renewable penetration to satisfy renewable portfolio requirements. Specifically, it is required that wind energy contributes at least a prespecified ratio of the total demand and that the scheduled wind energy is dispatchable with high probability. We develop an approximated partial sample averagemore » approximation (PSAA) framework to enable efficient solution of large-scale chanceconstrained economic dispatch problems. Computational experiments on the IEEE-24 bus system show that the proposed PSAA approach is more accurate, closer to the prescribed tolerance, and about 100 times faster than sample average approximation. Improved efficiency of our PSAA approach enables solution of WECC-240 system in minutes.« less

Development of a lab-on-chip electrochemical immunosensor for detection of Polycyclic Aromatic Hydrocarbons (PAH) in environmental water

NASA Astrophysics Data System (ADS)

Felemban, Shifa; Vazquez, Patricia; Dehnert, Jan; Goridko, Vadim; Tijero, Maria; Moore, Eric

2017-06-01

The work described in this manuscript focuses on how the integration of immunoassay techniques in combination with electrochemical detection can provide a portable and very accurate solution for detection of water pollutants that are detrimental for human health. In particular, we focus our work on the quantification of polycyclic aromatic hydrocarbons (PAHs) in polluted water. Our integrative approach facilitates a real-time detection of this family of organic compounds, by reducing the time of analysis to less than one hour. Additionally, the use of a lab-on-a-chip platform delivers a portable solution that could be used in situ. Optimization of a displacement assay that investigates the presence and concentration of Benzo[a]pyrene in water, allows with the miniaturization of the standard ELISA format into a highly accurate system that provides fast results. The limits of detection obtained are comparable to those of available state-of-the art tools, and achieve the values set by European Drinking Water Directive, 0.10ng/l, as the limit for PAHs in drinking water.

Adaptive Finite Element Methods for Continuum Damage Modeling

NASA Technical Reports Server (NTRS)

Min, J. B.; Tworzydlo, W. W.; Xiques, K. E.

1995-01-01

The paper presents an application of adaptive finite element methods to the modeling of low-cycle continuum damage and life prediction of high-temperature components. The major objective is to provide automated and accurate modeling of damaged zones through adaptive mesh refinement and adaptive time-stepping methods. The damage modeling methodology is implemented in an usual way by embedding damage evolution in the transient nonlinear solution of elasto-viscoplastic deformation problems. This nonlinear boundary-value problem is discretized by adaptive finite element methods. The automated h-adaptive mesh refinements are driven by error indicators, based on selected principal variables in the problem (stresses, non-elastic strains, damage, etc.). In the time domain, adaptive time-stepping is used, combined with a predictor-corrector time marching algorithm. The time selection is controlled by required time accuracy. In order to take into account strong temperature dependency of material parameters, the nonlinear structural solution a coupled with thermal analyses (one-way coupling). Several test examples illustrate the importance and benefits of adaptive mesh refinements in accurate prediction of damage levels and failure time.

Reconstructing high-dimensional two-photon entangled states via compressive sensing

PubMed Central

Tonolini, Francesco; Chan, Susan; Agnew, Megan; Lindsay, Alan; Leach, Jonathan

2014-01-01

Accurately establishing the state of large-scale quantum systems is an important tool in quantum information science; however, the large number of unknown parameters hinders the rapid characterisation of such states, and reconstruction procedures can become prohibitively time-consuming. Compressive sensing, a procedure for solving inverse problems by incorporating prior knowledge about the form of the solution, provides an attractive alternative to the problem of high-dimensional quantum state characterisation. Using a modified version of compressive sensing that incorporates the principles of singular value thresholding, we reconstruct the density matrix of a high-dimensional two-photon entangled system. The dimension of each photon is equal to d = 17, corresponding to a system of 83521 unknown real parameters. Accurate reconstruction is achieved with approximately 2500 measurements, only 3% of the total number of unknown parameters in the state. The algorithm we develop is fast, computationally inexpensive, and applicable to a wide range of quantum states, thus demonstrating compressive sensing as an effective technique for measuring the state of large-scale quantum systems. PMID:25306850

A stable high-order perturbation of surfaces method for numerical simulation of diffraction problems in triply layered media

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

Hong, Youngjoon, E-mail: hongy@uic.edu; Nicholls, David P., E-mail: davidn@uic.edu

The accurate numerical simulation of linear waves interacting with periodic layered media is a crucial capability in engineering applications. In this contribution we study the stable and high-order accurate numerical simulation of the interaction of linear, time-harmonic waves with a periodic, triply layered medium with irregular interfaces. In contrast with volumetric approaches, High-Order Perturbation of Surfaces (HOPS) algorithms are inexpensive interfacial methods which rapidly and recursively estimate scattering returns by perturbation of the interface shape. In comparison with Boundary Integral/Element Methods, the stable HOPS algorithm we describe here does not require specialized quadrature rules, periodization strategies, or the solution ofmore » dense non-symmetric positive definite linear systems. In addition, the algorithm is provably stable as opposed to other classical HOPS approaches. With numerical experiments we show the remarkable efficiency, fidelity, and accuracy one can achieve with an implementation of this algorithm.« less

FAST TRACK PAPER: Non-iterative multiple-attenuation methods: linear inverse solutions to non-linear inverse problems - II. BMG approximation

NASA Astrophysics Data System (ADS)

Ikelle, Luc T.; Osen, Are; Amundsen, Lasse; Shen, Yunqing

2004-12-01

The classical linear solutions to the problem of multiple attenuation, like predictive deconvolution, τ-p filtering, or F-K filtering, are generally fast, stable, and robust compared to non-linear solutions, which are generally either iterative or in the form of a series with an infinite number of terms. These qualities have made the linear solutions more attractive to seismic data-processing practitioners. However, most linear solutions, including predictive deconvolution or F-K filtering, contain severe assumptions about the model of the subsurface and the class of free-surface multiples they can attenuate. These assumptions limit their usefulness. In a recent paper, we described an exception to this assertion for OBS data. We showed in that paper that a linear and non-iterative solution to the problem of attenuating free-surface multiples which is as accurate as iterative non-linear solutions can be constructed for OBS data. We here present a similar linear and non-iterative solution for attenuating free-surface multiples in towed-streamer data. For most practical purposes, this linear solution is as accurate as the non-linear ones.

Implicit Total Variation Diminishing (TVD) schemes for steady-state calculations

NASA Technical Reports Server (NTRS)

Yee, H. C.; Warming, R. F.; Harten, A.

1983-01-01

The application of a new implicit unconditionally stable high resolution total variation diminishing (TVD) scheme to steady state calculations. It is a member of a one parameter family of explicit and implicit second order accurate schemes developed by Harten for the computation of weak solutions of hyperbolic conservation laws. This scheme is guaranteed not to generate spurious oscillations for a nonlinear scalar equation and a constant coefficient system. Numerical experiments show that this scheme not only has a rapid convergence rate, but also generates a highly resolved approximation to the steady state solution. A detailed implementation of the implicit scheme for the one and two dimensional compressible inviscid equations of gas dynamics is presented. Some numerical computations of one and two dimensional fluid flows containing shocks demonstrate the efficiency and accuracy of this new scheme.

Determination of Betaine in Forsythia Suspensa by High Performance Capillary Electrophoresis

NASA Astrophysics Data System (ADS)

Liu, Haixing; Dong, Guoliang; Wang, Lintong

2017-12-01

This paper presents the determination of betaine content of Forsythia suspensa by high performance capillary electrophoresis (HPCE) method. The borax solution was chosen as buffer solution, and its concentration was 40 mmol with capillary column (75μm×52/60cm) at a constant voltage of 20kV and injecting pressure time of 10s at 20°C. Linearity was kept in the concent ration range of 0.0113-1.45mg·ml-1 of betaine with correlation coefficient of 0.999. The recovery was in the range of 97%-117% (n=5), The content of betaine was 281.5 mg·g-1and RSD value of 9.6% (n=6) in Forsythia suspensa. This method has the advantage of rapid, accurate and good repeatability in separation and determination of betaine in Forsythia suspensa.

Automatic pelvis segmentation from x-ray images of a mouse model

NASA Astrophysics Data System (ADS)

Al Okashi, Omar M.; Du, Hongbo; Al-Assam, Hisham

2017-05-01

The automatic detection and quantification of skeletal structures has a variety of different applications for biological research. Accurate segmentation of the pelvis from X-ray images of mice in a high-throughput project such as the Mouse Genomes Project not only saves time and cost but also helps achieving an unbiased quantitative analysis within the phenotyping pipeline. This paper proposes an automatic solution for pelvis segmentation based on structural and orientation properties of the pelvis in X-ray images. The solution consists of three stages including pre-processing image to extract pelvis area, initial pelvis mask preparation and final pelvis segmentation. Experimental results on a set of 100 X-ray images showed consistent performance of the algorithm. The automated solution overcomes the weaknesses of a manual annotation procedure where intra- and inter-observer variations cannot be avoided.

Steering particles by breaking symmetries

NASA Astrophysics Data System (ADS)

Bet, Bram; Samin, Sela; Georgiev, Rumen; Burak Eral, Huseyin; van Roij, René

2018-06-01

We derive general equations of motions for highly-confined particles that perform quasi-two-dimensional motion in Hele-Shaw channels, which we solve analytically, aiming to derive design principles for self-steering particles. Based on symmetry properties of a particle, its equations of motion can be simplified, where we retrieve an earlier-known equation of motion for the orientation of dimer particles consisting of disks (Uspal et al 2013 Nat. Commun. 4), but now in full generality. Subsequently, these solutions are compared with particle trajectories that are obtained numerically. For mirror-symmetric particles, excellent agreement between the analytical and numerical solutions is found. For particles lacking mirror symmetry, the analytic solutions provide means to classify the motion based on particle geometry, while we find that taking the side-wall interactions into account is important to accurately describe the trajectories.

Theoretical study on the dimerization of Si(OH) 4 in aqueous solution and its dependence on temperature and dielectric constant

NASA Astrophysics Data System (ADS)

Tossell, J. A.

2005-01-01

Energetics for the condensation dimerization reaction of monosilicic acid: 2Si(⇒SiOH+HO have been calculated quantum mechanically, in gas-phase and aqueous solution, over a range of temperatures and dielectric constants. The calculated gas phase energy, E g, for this reaction is -6.6 kcal/mol at the very accurate composite G2 level, but the vibrational, rotational and translational contributions to the free energy in the gas-phase, ΔG VRT, sum to + 2.5 kcal/mol and the hydration free energy contribution calculated with a polarizable continuum model, ΔΔG COSMO, for a dielectric constant of 78.5, is about + 6.2 kcal/mol. Thus, the free energy change for the reaction in aqueous solution at ambient conditions is about + 2.1 kcal/mol and the equilibrium constant is ˜10 -1.5, in reasonable agreement with experiment. As T increases, ΔG VRT increases slowly. As the dielectric constant decreases (for example, under high T and P conditions in the supercritical region), ΔΔG COSMO decreases substantially. Thus, at elevated T and P, if the effective dielectric constant of the aqueous fluid is 10 or less, the reaction becomes much more favorable, consistent with recent experimental observations. The PΔV contribution to the enthalpy is also considered, but cannot be accurately determined. We have also calculated 29Si-NMR shieldings and Raman frequencies for Si(OH) 4, Si 2O 7H 6 and some other oligomeric silicates. We correctly reproduce the separation of monomer and dimer peaks observed in the 29Si-NMR spectrra at ambient T and P. The Raman spectral data are somewhat ambiguous, and the new peaks seen at high T and P could arise either from the dimer or from a 3-ring trimer, which is calculated to be highly stabilized entropically at high T.

An unsteady Euler scheme for the analysis of ducted propellers

NASA Technical Reports Server (NTRS)

Srivastava, R.

1992-01-01

An efficient unsteady solution procedure has been developed for analyzing inviscid unsteady flow past ducted propeller configurations. This scheme is first order accurate in time and second order accurate in space. The solution procedure has been applied to a ducted propeller consisting of an 8-bladed SR7 propeller with a duct of NACA 0003 airfoil cross section around it, operating in a steady axisymmetric flowfield. The variation of elemental blade loading with radius, compares well with other published numerical results.

3-D direct current resistivity anisotropic modelling by goal-oriented adaptive finite element methods

NASA Astrophysics Data System (ADS)

Ren, Zhengyong; Qiu, Lewen; Tang, Jingtian; Wu, Xiaoping; Xiao, Xiao; Zhou, Zilong

2018-01-01

Although accurate numerical solvers for 3-D direct current (DC) isotropic resistivity models are current available even for complicated models with topography, reliable numerical solvers for the anisotropic case are still an open question. This study aims to develop a novel and optimal numerical solver for accurately calculating the DC potentials for complicated models with arbitrary anisotropic conductivity structures in the Earth. First, a secondary potential boundary value problem is derived by considering the topography and the anisotropic conductivity. Then, two a posteriori error estimators with one using the gradient-recovery technique and one measuring the discontinuity of the normal component of current density are developed for the anisotropic cases. Combing the goal-oriented and non-goal-oriented mesh refinements and these two error estimators, four different solving strategies are developed for complicated DC anisotropic forward modelling problems. A synthetic anisotropic two-layer model with analytic solutions verified the accuracy of our algorithms. A half-space model with a buried anisotropic cube and a mountain-valley model are adopted to test the convergence rates of these four solving strategies. We found that the error estimator based on the discontinuity of current density shows better performance than the gradient-recovery based a posteriori error estimator for anisotropic models with conductivity contrasts. Both error estimators working together with goal-oriented concepts can offer optimal mesh density distributions and highly accurate solutions.

A forward-advancing wave expansion method for numerical solution of large-scale sound propagation problems

NASA Astrophysics Data System (ADS)

Rolla, L. Barrera; Rice, H. J.

2006-09-01

In this paper a "forward-advancing" field discretization method suitable for solving the Helmholtz equation in large-scale problems is proposed. The forward wave expansion method (FWEM) is derived from a highly efficient discretization procedure based on interpolation of wave functions known as the wave expansion method (WEM). The FWEM computes the propagated sound field by means of an exclusively forward advancing solution, neglecting the backscattered field. It is thus analogous to methods such as the (one way) parabolic equation method (PEM) (usually discretized using standard finite difference or finite element methods). These techniques do not require the inversion of large system matrices and thus enable the solution of large-scale acoustic problems where backscatter is not of interest. Calculations using FWEM are presented for two propagation problems and comparisons to data computed with analytical and theoretical solutions and show this forward approximation to be highly accurate. Examples of sound propagation over a screen in upwind and downwind refracting atmospheric conditions at low nodal spacings (0.2 per wavelength in the propagation direction) are also included to demonstrate the flexibility and efficiency of the method.

Complex optimization for big computational and experimental neutron datasets

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

Bao, Feng; Oak Ridge National Lab.; Archibald, Richard

Here, we present a framework to use high performance computing to determine accurate solutions to the inverse optimization problem of big experimental data against computational models. We demonstrate how image processing, mathematical regularization, and hierarchical modeling can be used to solve complex optimization problems on big data. We also demonstrate how both model and data information can be used to further increase solution accuracy of optimization by providing confidence regions for the processing and regularization algorithms. Finally, we use the framework in conjunction with the software package SIMPHONIES to analyze results from neutron scattering experiments on silicon single crystals, andmore » refine first principles calculations to better describe the experimental data.« less

Dissolution of quartz in aqueous basic solution, 106-236 C - Surface kinetics of 'perfect' crystallographic faces

NASA Technical Reports Server (NTRS)

Gratz, Andrew J.; Bird, Peter; Quiro, Glenn B.

1990-01-01

A highly accurate method, called the negative crystal method, for determining the rate of dissolution on specific crystallographic faces of crystals was developed, in which the dissolution rates of nominally perfect crystal faces are obtained by measuring the size of individual negative crystals during a sequence of dissolution steps. The method was applied to determine the apparent activation energy and rate constants for the dissolution of quartz in 0.01 M KOH solutions at temperatures from 106 to 236 C. Also investigated were the effects of hydroxyl activity and ionic strength. The apparent activation energies for the dissolution of the prism and of the rhomb were determined.

Inhibition of nuclear waste solutions containing multiple aggressive anions

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

Congdon, J.W.

1987-01-01

The inhibition of localized corrosion of carbon steel in caustic, high-level radioactive waste solutions was studied using cyclic potentiodynamic polarization scans, supplemented by partially immersed coupon tests. The electrochemical tests provided a rapid and accurate means of determining the relationship between the minimum inhibitor requirements and the concentration of the aggressive anions in this system. Nitrate, sulfate, chloride, and fluoride were identified as aggressive anions, however, no synergistic effects were observed between these anions. This observation may have important theoretical implications because it tends to contradict the behavior of aggressive anions as predicted by existing theories for localized corrosion. 10more » refs., 5 figs., 2 tabs.« less

Hybrid-dual-fourier tomographic algorithm for a fast three-dimensionial optical image reconstruction in turbid media

NASA Technical Reports Server (NTRS)

Alfano, Robert R. (Inventor); Cai, Wei (Inventor)

2007-01-01

A reconstruction technique for reducing computation burden in the 3D image processes, wherein the reconstruction procedure comprises an inverse and a forward model. The inverse model uses a hybrid dual Fourier algorithm that combines a 2D Fourier inversion with a 1D matrix inversion to thereby provide high-speed inverse computations. The inverse algorithm uses a hybrid transfer to provide fast Fourier inversion for data of multiple sources and multiple detectors. The forward model is based on an analytical cumulant solution of a radiative transfer equation. The accurate analytical form of the solution to the radiative transfer equation provides an efficient formalism for fast computation of the forward model.

Complex optimization for big computational and experimental neutron datasets

DOE PAGES

Bao, Feng; Oak Ridge National Lab.; Archibald, Richard; ...

2016-11-07

Here, we present a framework to use high performance computing to determine accurate solutions to the inverse optimization problem of big experimental data against computational models. We demonstrate how image processing, mathematical regularization, and hierarchical modeling can be used to solve complex optimization problems on big data. We also demonstrate how both model and data information can be used to further increase solution accuracy of optimization by providing confidence regions for the processing and regularization algorithms. Finally, we use the framework in conjunction with the software package SIMPHONIES to analyze results from neutron scattering experiments on silicon single crystals, andmore » refine first principles calculations to better describe the experimental data.« less

Fast globally optimal segmentation of cells in fluorescence microscopy images.

PubMed

Bergeest, Jan-Philip; Rohr, Karl

2011-01-01

Accurate and efficient segmentation of cells in fluorescence microscopy images is of central importance for the quantification of protein expression in high-throughput screening applications. We propose a new approach for segmenting cell nuclei which is based on active contours and convex energy functionals. Compared to previous work, our approach determines the global solution. Thus, the approach does not suffer from local minima and the segmentation result does not depend on the initialization. We also suggest a numeric approach for efficiently computing the solution. The performance of our approach has been evaluated using fluorescence microscopy images of different cell types. We have also performed a quantitative comparison with previous segmentation approaches.

Comparison of the Chebyshev Method and the Generalized Crank-Nicholson Method for time Propagation in Quantum Mechanics

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

Formanek, Martin; Vana, Martin; Houfek, Karel

2010-09-30

We compare efficiency of two methods for numerical solution of the time-dependent Schroedinger equation, namely the Chebyshev method and the recently introduced generalized Crank-Nicholson method. As a testing system the free propagation of a particle in one dimension is used. The space discretization is based on the high-order finite diferences to approximate accurately the kinetic energy operator in the Hamiltonian. We show that the choice of the more effective method depends on how many wave functions must be calculated during the given time interval to obtain relevant and reasonably accurate information about the system, i.e. on the choice of themore » time step.« less

Retrieval of target structure information from laser-induced photoelectrons by few-cycle bicircular laser fields

NASA Astrophysics Data System (ADS)

Hoang, Van-Hung; Le, Van-Hoang; Lin, C. D.; Le, Anh-Thu

2017-03-01

By analyzing theoretical results from a numerical solution of the time-dependent Schrödinger equation for atoms in few-cycle bicircular laser pulses, we show that high-energy photoelectron momentum spectra can be used to extract accurate elastic scattering differential cross sections of the target ion with free electrons. We find that the retrieval range for a scattering angle with bicircular pulses is wider than with linearly polarized pulses, although the retrieval method has to be modified to account for different returning directions of the electron in the continuum. This result can be used to extend the range of applicability of ultrafast imaging techniques such as laser-induced electron diffraction and for the accurate characterization of laser pulses.

BUCKY instruction manual, version 3.3

NASA Technical Reports Server (NTRS)

Smith, James P.

1994-01-01

The computer program BUCKY is a p-version finite element package for the solution of structural problems. The current version of BUCKY solves the 2-D plane stress, 3-D plane stress plasticity, 3-D axisymmetric, Mindlin and Kirchoff plate bending, and buckling problems. The p-version of the finite element method is a highly accurate version of the traditional finite element method. Example cases are presented to show the accuracy and application of BUCKY.

CNC Machining Of The Complex Copper Electrodes

NASA Astrophysics Data System (ADS)

Popan, Ioan Alexandru; Balc, Nicolae; Popan, Alina

2015-07-01

This paper presents the machining process of the complex copper electrodes. Machining of the complex shapes in copper is difficult because this material is soft and sticky. This research presents the main steps for processing those copper electrodes at a high dimensional accuracy and a good surface quality. Special tooling solutions are required for this machining process and optimal process parameters have been found for the accurate CNC equipment, using smart CAD/CAM software.

A note on the accuracy of spectral method applied to nonlinear conservation laws

NASA Technical Reports Server (NTRS)

Shu, Chi-Wang; Wong, Peter S.

1994-01-01

Fourier spectral method can achieve exponential accuracy both on the approximation level and for solving partial differential equations if the solutions are analytic. For a linear partial differential equation with a discontinuous solution, Fourier spectral method produces poor point-wise accuracy without post-processing, but still maintains exponential accuracy for all moments against analytic functions. In this note we assess the accuracy of Fourier spectral method applied to nonlinear conservation laws through a numerical case study. We find that the moments with respect to analytic functions are no longer very accurate. However the numerical solution does contain accurate information which can be extracted by a post-processing based on Gegenbauer polynomials.

An approach for accurate simulation of liquid mixing in a T-shaped micromixer.

PubMed

Matsunaga, Takuya; Lee, Ho-Joon; Nishino, Koichi

2013-04-21

In this paper, we propose a new computational method for efficient evaluation of the fluid mixing behaviour in a T-shaped micromixer with a rectangular cross section at high Schmidt number under steady state conditions. Our approach enables a low-cost high-quality simulation based on tracking of fluid particles for convective fluid mixing and posterior solving of a model of the species equation for molecular diffusion. The examined parameter range is Re = 1.33 × 10(-2) to 240 at Sc = 3600. The proposed method is shown to simulate well the mixing quality even in the engulfment regime, where the ordinary grid-based simulation is not able to obtain accurate solutions with affordable mesh sizes due to the numerical diffusion at high Sc. The obtained results agree well with a backward random-walk Monte Carlo simulation, by which the accuracy of the proposed method is verified. For further investigation of the characteristics of the proposed method, the Sc dependency is examined in a wide range of Sc from 10 to 3600 at Re = 200. The study reveals that the model discrepancy error emerges more significantly in the concentration distribution at lower Sc, while the resulting mixing quality is accurate over the entire range.

21 CFR 172.133 - Dimethyl dicarbonate.

Code of Federal Regulations, 2014 CFR

2014-04-01

... titration Reference electrode Glass electrode reagents Acetone, analytical-grade Solution of 1 N... sample (W) and dissolve in 100 mL acetone. Add accurately 25 mL of the 1 N diisobutylamine solution by... the diisobutylamine solution, always use the same pipette and wait for a further three drops to fall...

Monitoring of Batch Industrial Crystallization with Growth, Nucleation, and Agglomeration. Part 1: Modeling with Method of Characteristics.

PubMed

Porru, Marcella; Özkan, Leyla

2017-05-24

This paper develops a new simulation model for crystal size distribution dynamics in industrial batch crystallization. The work is motivated by the necessity of accurate prediction models for online monitoring purposes. The proposed numerical scheme is able to handle growth, nucleation, and agglomeration kinetics by means of the population balance equation and the method of characteristics. The former offers a detailed description of the solid phase evolution, while the latter provides an accurate and efficient numerical solution. In particular, the accuracy of the prediction of the agglomeration kinetics, which cannot be ignored in industrial crystallization, has been assessed by comparing it with solutions in the literature. The efficiency of the solution has been tested on a simulation of a seeded flash cooling batch process. Since the proposed numerical scheme can accurately simulate the system behavior more than hundred times faster than the batch duration, it is suitable for online applications such as process monitoring tools based on state estimators.

Monitoring of Batch Industrial Crystallization with Growth, Nucleation, and Agglomeration. Part 1: Modeling with Method of Characteristics

PubMed Central

2017-01-01

This paper develops a new simulation model for crystal size distribution dynamics in industrial batch crystallization. The work is motivated by the necessity of accurate prediction models for online monitoring purposes. The proposed numerical scheme is able to handle growth, nucleation, and agglomeration kinetics by means of the population balance equation and the method of characteristics. The former offers a detailed description of the solid phase evolution, while the latter provides an accurate and efficient numerical solution. In particular, the accuracy of the prediction of the agglomeration kinetics, which cannot be ignored in industrial crystallization, has been assessed by comparing it with solutions in the literature. The efficiency of the solution has been tested on a simulation of a seeded flash cooling batch process. Since the proposed numerical scheme can accurately simulate the system behavior more than hundred times faster than the batch duration, it is suitable for online applications such as process monitoring tools based on state estimators. PMID:28603342

Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures.

PubMed

Hölzl, Christoph; Kibies, Patrick; Imoto, Sho; Frach, Roland; Suladze, Saba; Winter, Roland; Marx, Dominik; Horinek, Dominik; Kast, Stefan M

2016-04-14

Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures--while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatment of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute's response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.

Comparison of the Carba NP, Modified Carba NP, and Updated Rosco Neo-Rapid Carb Kit Tests for Carbapenemase Detection

PubMed Central

AbdelGhani, Sameh; Thomson, Gina K.; Snyder, James W.

2015-01-01

The accurate detection of carbapenemase-producing organisms is a major challenge for clinical laboratories. The Carba NP test is highly accurate but inconvenient, as it requires frequent preparation of fresh imipenem solution. The current study was designed to compare the Carba NP test to two alternative tests for accuracy and convenience. These were a modified Carba NP test that utilized intravenous (i.v.) imipenem-cilastatin, which is less expensive than reference standard imipenem powder, and an updated version of the Rosco Neo-Rapid Carb kit, which does not require the preparation of imipenem solution and has a shelf life of 2 years. The comparison included 87 isolates that produced class A carbapenemases (including KPC-2, -3, -4, -5, -6, and -8, NMC-A, and SME type), 40 isolates that produced metallo-β-lactamases (including NDM-1, GIM-1, SPM-1, IMP-1, -2, -7, -8, -18, and -27, and VIM-1, -2, and -7), 11 isolates that produced OXA-48, and one isolate that produced OXA-181. Negative controls consisted of 50 isolates that produced extended-spectrum β-lactamases (ESBLs), AmpCs (including hyperproducers), K1, other limited-spectrum β-lactamases, and porin and efflux mutants. Each test exhibited 100% specificity and high sensitivity (Carba NP, 100%; Rosco, 99% using modified interpretation guidelines; and modified Carba NP, 96%). A modified approach to interpretation of the Rosco test was necessary to achieve the sensitivity of 99%. If the accuracy of the modified interpretation is confirmed, the Rosco test is an accurate and more convenient alternative to the Carba NP test. PMID:26311862

Non-Ideality in Solvent Extraction Systems: PNNL FY 2014 Status Report

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

Levitskaia, Tatiana G.; Chatterjee, Sayandev; Pence, Natasha K.

The overall objective of this project is to develop predictive modeling capabilities for advanced fuel cycle separation processes by gaining a fundamental quantitative understanding of non-ideality effects and speciation in relevant aqueous and organic solutions. Aqueous solutions containing actinides and lanthanides encountered during nuclear fuel reprocessing have high ionic strength and do not behave as ideal solutions. Activity coefficients must be calculated to take into account the deviation from ideality and predict their behavior. In FY 2012-2013, a convenient method for determining activity effects in aqueous electrolyte solutions was developed. Our initial experiments demonstrated that water activity and osmotic coefficientsmore » of the electrolyte solutions can be accurately measured by the combination of two techniques, a Water Activity Meter and Vapor Pressure Osmometry (VPO). The water activity measurements have been conducted for binary lanthanide solutions in wide concentration range for all lanthanides (La-Lu with the exception of Pm). The osmotic coefficients and Pitzer parameters for each binary system were obtained by the least squares fitting of the water activity data. However, application of Pitzer model for the quantitative evaluation of the activity effects in the multicomponent mixtures is difficult due to the large number of the required interaction parameters. In FY 2014, the applicability of the Bromley model for the determination of the Ln(NO 3) 3 activity coefficients was evaluated. The new Bromley parameters for the binary Ln(NO 3) 3 electrolytes were obtained based on the available literature and our experimental data. This allowed for the accurate prediction of the Ln(NO 3) 3 activity coefficients for the binary Ln(NO 3) 3 electrolytes. This model was then successfully implemented for the determination of the Ln(NO 3) 3 activity coefficients in the ternary Nd(NO 3) 3/HNO 3/H2O, Eu(NO 3) 3/HNO 3/H 2O, and Eu(NO 3) 3/NaNO 3/H 2O systems. The main achievement of this work is the verified pathway for the estimation of the activity coefficients in the multicomponent aqueous electrolyte systems. The accurate Bromley electrolytes contributions obtained in this work for the entire series of lanthanide(III) nitrates (except Pm) can be applied for predicting activity coefficients and non-ideality effects for multi-component systems containing these species. This work also provides the proof-of-principle of extending the model to more complex multicomponent systems. Moreover, this approach can also be applied to actinide-containing electrolyte systems, for determination of the activity coefficients in concentrated radioactive solutions.« less

Scalable Parallel Computation for Extended MHD Modeling of Fusion Plasmas

NASA Astrophysics Data System (ADS)

Glasser, Alan H.

2008-11-01

Parallel solution of a linear system is scalable if simultaneously doubling the number of dependent variables and the number of processors results in little or no increase in the computation time to solution. Two approaches have this property for parabolic systems: multigrid and domain decomposition. Since extended MHD is primarily a hyperbolic rather than a parabolic system, additional steps must be taken to parabolize the linear system to be solved by such a method. Such physics-based preconditioning (PBP) methods have been pioneered by Chac'on, using finite volumes for spatial discretization, multigrid for solution of the preconditioning equations, and matrix-free Newton-Krylov methods for the accurate solution of the full nonlinear preconditioned equations. The work described here is an extension of these methods using high-order spectral element methods and FETI-DP domain decomposition. Application of PBP to a flux-source representation of the physics equations is discussed. The resulting scalability will be demonstrated for simple wave and for ideal and Hall MHD waves.

Fusion solution for soldier wearable gunfire detection systems

NASA Astrophysics Data System (ADS)

Cakiades, George; Desai, Sachi; Deligeorges, Socrates; Buckland, Bruce E.; George, Jemin

2012-06-01

Currently existing acoustic based Gunfire Detection Systems (GDS) such as soldier wearable, vehicle mounted, and fixed site devices provide enemy detection and localization capabilities to the user. However, the solution to the problem of portability versus performance tradeoff remains elusive. The Data Fusion Module (DFM), described herein, is a sensor/platform agnostic software supplemental tool that addresses this tradeoff problem by leveraging existing soldier networks to enhance GDS performance across a Tactical Combat Unit (TCU). The DFM software enhances performance by leveraging all available acoustic GDS information across the TCU synergistically to calculate highly accurate solutions more consistently than any individual GDS in the TCU. The networked sensor architecture provides additional capabilities addressing the multiple shooter/fire-fight problems in addition to sniper detection/localization. The addition of the fusion solution to the overall Size, Weight and Power & Cost (SWaP&C) is zero to negligible. At the end of the first-year effort, the DFM integrated sensor network's performance was impressive showing improvements upwards of 50% in comparison to a single sensor solution. Further improvements are expected when the networked sensor architecture created in this effort is fully exploited.

Analysis of Natural Toxins by Liquid Chromatography-Chemiluminescence Nitrogen Detection and Application to the Preparation of Certified Reference Materials.

PubMed

Thomas, Krista; Wechsler, Dominik; Chen, Yi-Min; Crain, Sheila; Quilliam, Michael A

2016-09-01

The implementation of instrumental analytical methods such as LC-MS for routine monitoring of toxins requires the availability of accurate calibration standards. This is a challenge because many toxins are rare, expensive, dangerous to handle, and/or unstable, and simple gravimetric procedures are not reliable for establishing accurate concentrations in solution. NMR has served as one method of qualitative and quantitative characterization of toxin calibration solution Certified Reference Materials (CRMs). LC with chemiluminescence N detection (LC-CLND) was selected as a complementary method for comprehensive characterization of CRMs because it provides a molar response to N. Here we report on our investigation of LC-CLND as a method suitable for quantitative analysis of nitrogenous toxins. It was demonstrated that a wide range of toxins could be analyzed quantitatively by LC-CLND. Furthermore, equimolar responses among diverse structures were established and it was shown that a single high-purity standard such as caffeine could be used for instrument calibration. The limit of detection was approximately 0.6 ng N. Measurement of several of Canada's National Research Council toxin CRMs with caffeine as the calibrant showed precision averaging 2% RSD and accuracy ranging from 97 to 102%. Application of LC-CLND to the production of calibration solution CRMs and the establishment of traceability of measurement results are presented.

Implicit time accurate simulation of unsteady flow

NASA Astrophysics Data System (ADS)

van Buuren, René; Kuerten, Hans; Geurts, Bernard J.

2001-03-01

Implicit time integration was studied in the context of unsteady shock-boundary layer interaction flow. With an explicit second-order Runge-Kutta scheme, a reference solution to compare with the implicit second-order Crank-Nicolson scheme was determined. The time step in the explicit scheme is restricted by both temporal accuracy as well as stability requirements, whereas in the A-stable implicit scheme, the time step has to obey temporal resolution requirements and numerical convergence conditions. The non-linear discrete equations for each time step are solved iteratively by adding a pseudo-time derivative. The quasi-Newton approach is adopted and the linear systems that arise are approximately solved with a symmetric block Gauss-Seidel solver. As a guiding principle for properly setting numerical time integration parameters that yield an efficient time accurate capturing of the solution, the global error caused by the temporal integration is compared with the error resulting from the spatial discretization. Focus is on the sensitivity of properties of the solution in relation to the time step. Numerical simulations show that the time step needed for acceptable accuracy can be considerably larger than the explicit stability time step; typical ratios range from 20 to 80. At large time steps, convergence problems that are closely related to a highly complex structure of the basins of attraction of the iterative method may occur. Copyright

Construction of Three Dimensional Solutions for the Maxwell Equations

NASA Technical Reports Server (NTRS)

Yefet, A.; Turkel, E.

1998-01-01

We consider numerical solutions for the three dimensional time dependent Maxwell equations. We construct a fourth order accurate compact implicit scheme and compare it to the Yee scheme for free space in a box.

Adaptive multiresolution modeling of groundwater flow in heterogeneous porous media

NASA Astrophysics Data System (ADS)

Malenica, Luka; Gotovac, Hrvoje; Srzic, Veljko; Andric, Ivo

2016-04-01

Proposed methodology was originally developed by our scientific team in Split who designed multiresolution approach for analyzing flow and transport processes in highly heterogeneous porous media. The main properties of the adaptive Fup multi-resolution approach are: 1) computational capabilities of Fup basis functions with compact support capable to resolve all spatial and temporal scales, 2) multi-resolution presentation of heterogeneity as well as all other input and output variables, 3) accurate, adaptive and efficient strategy and 4) semi-analytical properties which increase our understanding of usually complex flow and transport processes in porous media. The main computational idea behind this approach is to separately find the minimum number of basis functions and resolution levels necessary to describe each flow and transport variable with the desired accuracy on a particular adaptive grid. Therefore, each variable is separately analyzed, and the adaptive and multi-scale nature of the methodology enables not only computational efficiency and accuracy, but it also describes subsurface processes closely related to their understood physical interpretation. The methodology inherently supports a mesh-free procedure, avoiding the classical numerical integration, and yields continuous velocity and flux fields, which is vitally important for flow and transport simulations. In this paper, we will show recent improvements within the proposed methodology. Since "state of the art" multiresolution approach usually uses method of lines and only spatial adaptive procedure, temporal approximation was rarely considered as a multiscale. Therefore, novel adaptive implicit Fup integration scheme is developed, resolving all time scales within each global time step. It means that algorithm uses smaller time steps only in lines where solution changes are intensive. Application of Fup basis functions enables continuous time approximation, simple interpolation calculations across different temporal lines and local time stepping control. Critical aspect of time integration accuracy is construction of spatial stencil due to accurate calculation of spatial derivatives. Since common approach applied for wavelets and splines uses a finite difference operator, we developed here collocation one including solution values and differential operator. In this way, new improved algorithm is adaptive in space and time enabling accurate solution for groundwater flow problems, especially in highly heterogeneous porous media with large lnK variances and different correlation length scales. In addition, differences between collocation and finite volume approaches are discussed. Finally, results show application of methodology to the groundwater flow problems in highly heterogeneous confined and unconfined aquifers.

Reduced-Order Modeling for Flutter/LCO Using Recurrent Artificial Neural Network

NASA Technical Reports Server (NTRS)

Yao, Weigang; Liou, Meng-Sing

2012-01-01

The present study demonstrates the efficacy of a recurrent artificial neural network to provide a high fidelity time-dependent nonlinear reduced-order model (ROM) for flutter/limit-cycle oscillation (LCO) modeling. An artificial neural network is a relatively straightforward nonlinear method for modeling an input-output relationship from a set of known data, for which we use the radial basis function (RBF) with its parameters determined through a training process. The resulting RBF neural network, however, is only static and is not yet adequate for an application to problems of dynamic nature. The recurrent neural network method [1] is applied to construct a reduced order model resulting from a series of high-fidelity time-dependent data of aero-elastic simulations. Once the RBF neural network ROM is constructed properly, an accurate approximate solution can be obtained at a fraction of the cost of a full-order computation. The method derived during the study has been validated for predicting nonlinear aerodynamic forces in transonic flow and is capable of accurate flutter/LCO simulations. The obtained results indicate that the present recurrent RBF neural network is accurate and efficient for nonlinear aero-elastic system analysis

An adaptive multiblock high-order finite-volume method for solving the shallow-water equations on the sphere

DOE PAGES

McCorquodale, Peter; Ullrich, Paul; Johansen, Hans; ...

2015-09-04

We present a high-order finite-volume approach for solving the shallow-water equations on the sphere, using multiblock grids on the cubed-sphere. This approach combines a Runge--Kutta time discretization with a fourth-order accurate spatial discretization, and includes adaptive mesh refinement and refinement in time. Results of tests show fourth-order convergence for the shallow-water equations as well as for advection in a highly deformational flow. Hierarchical adaptive mesh refinement allows solution error to be achieved that is comparable to that obtained with uniform resolution of the most refined level of the hierarchy, but with many fewer operations.

Surface-enhanced raman spectroscopy substrate for arsenic sensing in groundwater

DOEpatents

Yang, Peidong; Mulvihill, Martin; Tao, Andrea R.; Sinsermsuksakul, Prasert; Arnold, John

2015-06-16

A surface-enhanced Raman spectroscopy (SERS) substrate formed from a plurality of monolayers of polyhedral silver nanocrystals, wherein at least one of the monolayers has polyvinypyrrolidone (PVP) on its surface, and thereby configured for sensing arsenic is described. Highly active SERS substrates are formed by assembling high density monolayers of differently shaped silver nanocrystals onto a solid support. SERS detection is performed directly on this substrate by placing a droplet of the analyte solution onto the nanocrystal monolayer. Adsorbed polymer, polyvinypyrrolidone (PVP), on the surface of the nanoparticles facilitates the binding of both arsenate and arsenite near the silver surface, allowing for highly accurate and sensitive detection capabilities.

Efficient Statistically Accurate Algorithms for the Fokker-Planck Equation in Large Dimensions

NASA Astrophysics Data System (ADS)

Chen, N.; Majda, A.

2017-12-01

Solving the Fokker-Planck equation for high-dimensional complex turbulent dynamical systems is an important and practical issue. However, most traditional methods suffer from the curse of dimensionality and have difficulties in capturing the fat tailed highly intermittent probability density functions (PDFs) of complex systems in turbulence, neuroscience and excitable media. In this article, efficient statistically accurate algorithms are developed for solving both the transient and the equilibrium solutions of Fokker-Planck equations associated with high-dimensional nonlinear turbulent dynamical systems with conditional Gaussian structures. The algorithms involve a hybrid strategy that requires only a small number of ensembles. Here, a conditional Gaussian mixture in a high-dimensional subspace via an extremely efficient parametric method is combined with a judicious non-parametric Gaussian kernel density estimation in the remaining low-dimensional subspace. Particularly, the parametric method, which is based on an effective data assimilation framework, provides closed analytical formulae for determining the conditional Gaussian distributions in the high-dimensional subspace. Therefore, it is computationally efficient and accurate. The full non-Gaussian PDF of the system is then given by a Gaussian mixture. Different from the traditional particle methods, each conditional Gaussian distribution here covers a significant portion of the high-dimensional PDF. Therefore a small number of ensembles is sufficient to recover the full PDF, which overcomes the curse of dimensionality. Notably, the mixture distribution has a significant skill in capturing the transient behavior with fat tails of the high-dimensional non-Gaussian PDFs, and this facilitates the algorithms in accurately describing the intermittency and extreme events in complex turbulent systems. It is shown in a stringent set of test problems that the method only requires an order of O(100) ensembles to successfully recover the highly non-Gaussian transient PDFs in up to 6 dimensions with only small errors.

Solutions of the Taylor-Green Vortex Problem Using High-Resolution Explicit Finite Difference Methods

NASA Technical Reports Server (NTRS)

DeBonis, James R.

2013-01-01

A computational fluid dynamics code that solves the compressible Navier-Stokes equations was applied to the Taylor-Green vortex problem to examine the code s ability to accurately simulate the vortex decay and subsequent turbulence. The code, WRLES (Wave Resolving Large-Eddy Simulation), uses explicit central-differencing to compute the spatial derivatives and explicit Low Dispersion Runge-Kutta methods for the temporal discretization. The flow was first studied and characterized using Bogey & Bailley s 13-point dispersion relation preserving (DRP) scheme. The kinetic energy dissipation rate, computed both directly and from the enstrophy field, vorticity contours, and the energy spectra are examined. Results are in excellent agreement with a reference solution obtained using a spectral method and provide insight into computations of turbulent flows. In addition the following studies were performed: a comparison of 4th-, 8th-, 12th- and DRP spatial differencing schemes, the effect of the solution filtering on the results, the effect of large-eddy simulation sub-grid scale models, and the effect of high-order discretization of the viscous terms.

Numerical simulation and characterization of trapping noise in InGaP-GaAs heterojunctions devices at high injection

NASA Astrophysics Data System (ADS)

Nallatamby, Jean-Christophe; Abdelhadi, Khaled; Jacquet, Jean-Claude; Prigent, Michel; Floriot, Didier; Delage, Sylvain; Obregon, Juan

2013-03-01

Commercially available simulators present considerable advantages in performing accurate DC, AC and transient simulations of semiconductor devices, including many fundamental and parasitic effects which are not generally taken into account in house-made simulators. Nevertheless, while the TCAD simulators of the public domain we have tested give accurate results for the simulation of diffusion noise, none of the tested simulators perform trap-assisted GR noise accurately. In order to overcome the aforementioned problem we propose a robust solution to accurately simulate GR noise due to traps. It is based on numerical processing of the output data of one of the simulators available in the public-domain, namely SENTAURUS (from Synopsys). We have linked together, through a dedicated Data Access Component (DAC), the deterministic output data available from SENTAURUS and a powerful, customizable post-processing tool developed on the mathematical SCILAB software package. Thus, robust simulations of GR noise in semiconductor devices can be performed by using GR Langevin sources associated to the scalar Green functions responses of the device. Our method takes advantage of the accuracy of the deterministic simulations of electronic devices obtained with SENTAURUS. A Comparison between 2-D simulations and measurements of low frequency noise on InGaP-GaAs heterojunctions, at low as well as high injection levels, demonstrates the validity of the proposed simulation tool.

An analytic, approximate method for modeling steady, three-dimensional flow to partially penetrating wells

NASA Astrophysics Data System (ADS)

Bakker, Mark

2001-05-01

An analytic, approximate solution is derived for the modeling of three-dimensional flow to partially penetrating wells. The solution is written in terms of a correction on the solution for a fully penetrating well and is obtained by dividing the aquifer up, locally, in a number of aquifer layers. The resulting system of differential equations is solved by application of the theory for multiaquifer flow. The presented approach has three major benefits. First, the solution may be applied to any groundwater model that can simulate flow to a fully penetrating well; the solution may be superimposed onto the solution for the fully penetrating well to simulate the local three-dimensional drawdown and flow field. Second, the approach is applicable to isotropic, anisotropic, and stratified aquifers and to both confined and unconfined flow. Third, the solution extends over a small area around the well only; outside this area the three-dimensional effect of the partially penetrating well is negligible, and no correction to the fully penetrating well is needed. A number of comparisons are made to existing three-dimensional, analytic solutions, including radial confined and unconfined flow and a well in a uniform flow field. It is shown that a subdivision in three layers is accurate for many practical cases; very accurate solutions are obtained with more layers.

The Method of Space-time Conservation Element and Solution Element: Development of a New Implicit Solver

NASA Technical Reports Server (NTRS)

Chang, S. C.; Wang, X. Y.; Chow, C. Y.; Himansu, A.

1995-01-01

The method of space-time conservation element and solution element is a nontraditional numerical method designed from a physicist's perspective, i.e., its development is based more on physics than numerics. It uses only the simplest approximation techniques and yet is capable of generating nearly perfect solutions for a 2-D shock reflection problem used by Helen Yee and others. In addition to providing an overall view of the new method, we introduce a new concept in the design of implicit schemes, and use it to construct a highly accurate solver for a convection-diffusion equation. It is shown that, in the inviscid case, this new scheme becomes explicit and its amplification factors are identical to those of the Leapfrog scheme. On the other hand, in the pure diffusion case, its principal amplification factor becomes the amplification factor of the Crank-Nicolson scheme.

ANALYZING NUMERICAL ERRORS IN DOMAIN HEAT TRANSPORT MODELS USING THE CVBEM.

USGS Publications Warehouse

Hromadka, T.V.; ,

1985-01-01

Besides providing an exact solution for steady-state heat conduction processes (Laplace Poisson equations), the CVBEM (complex variable boundary element method) can be used for the numerical error analysis of domain model solutions. For problems where soil water phase change latent heat effects dominate the thermal regime, heat transport can be approximately modeled as a time-stepped steady-state condition in the thawed and frozen regions, respectively. The CVBEM provides an exact solution of the two-dimensional steady-state heat transport problem, and also provides the error in matching the prescribed boundary conditions by the development of a modeling error distribution or an approximative boundary generation. This error evaluation can be used to develop highly accurate CVBEM models of the heat transport process, and the resulting model can be used as a test case for evaluating the precision of domain models based on finite elements or finite differences.

The Space-Time Conservation Element and Solution Element Method-A New High-Resolution and Genuinely Multidimensional Paradigm for Solving Conservation Laws. 2; Numerical Simulation of Shock Waves and Contact Discontinuities

NASA Technical Reports Server (NTRS)

Wang, Xiao-Yen; Chow, Chuen-Yen; Chang, Sin-Chung

1998-01-01

Without resorting to special treatment for each individual test case, the 1D and 2D CE/SE shock-capturing schemes described previously (in Part I) are used to simulate flows involving phenomena such as shock waves, contact discontinuities, expansion waves and their interactions. Five 1D and six 2D problems are considered to examine the capability and robustness of these schemes. Despite their simple logical structures and low computational cost (for the 2D CE/SE shock-capturing scheme, the CPU time is about 2 micro-secs per mesh point per marching step on a Cray C90 machine), the numerical results, when compared with experimental data, exact solutions or numerical solutions by other methods, indicate that these schemes can accurately resolve shock and contact discontinuities consistently.

Solving ill-posed control problems by stabilized finite element methods: an alternative to Tikhonov regularization

NASA Astrophysics Data System (ADS)

Burman, Erik; Hansbo, Peter; Larson, Mats G.

2018-03-01

Tikhonov regularization is one of the most commonly used methods for the regularization of ill-posed problems. In the setting of finite element solutions of elliptic partial differential control problems, Tikhonov regularization amounts to adding suitably weighted least squares terms of the control variable, or derivatives thereof, to the Lagrangian determining the optimality system. In this note we show that the stabilization methods for discretely ill-posed problems developed in the setting of convection-dominated convection-diffusion problems, can be highly suitable for stabilizing optimal control problems, and that Tikhonov regularization will lead to less accurate discrete solutions. We consider some inverse problems for Poisson’s equation as an illustration and derive new error estimates both for the reconstruction of the solution from the measured data and reconstruction of the source term from the measured data. These estimates include both the effect of the discretization error and error in the measurements.

Normal evaporation of binary alloys

NASA Technical Reports Server (NTRS)

Li, C. H.

1972-01-01

In the study of normal evaporation, it is assumed that the evaporating alloy is homogeneous, that the vapor is instantly removed, and that the alloy follows Raoult's law. The differential equation of normal evaporation relating the evaporating time to the final solute concentration is given and solved for several important special cases. Uses of the derived equations are exemplified with a Ni-Al alloy and some binary iron alloys. The accuracy of the predicted results are checked by analyses of actual experimental data on Fe-Ni and Ni-Cr alloys evaporated at 1600 C, and also on the vacuum purification of beryllium. These analyses suggest that the normal evaporation equations presented here give satisfactory results that are accurate to within an order of magnitude of the correct values, even for some highly concentrated solutions. Limited diffusion and the resultant surface solute depletion or enrichment appear important in the extension of this normal evaporation approach.

Calibration of the NPL secondary standard radionuclide calibrator for 32P, 89Sr and 90Y

NASA Astrophysics Data System (ADS)

Woods, M. J.; Munster, A. S.; Sephton, J. P.; Lucas, S. E. M.; Walsh, C. Paton

1996-02-01

Pure beta particle emitting radionuclides have many therapeutic applications in nuclear medicine. The response of the NPL secondary standard radionuclide calibrator to 32P, 89Sr and 90Y has been measured using accurately calibrated solutions. For this purpose, high efficiency solid sources were prepared gravimetrically from dilute solutions of each radionuclide and assayed in a 4π proportional counter; the source activities were determined using known detection efficiency factors. Measurements were made of the current response (pA/MBq) of the NPL secondary standard radionuclide calibrator using the original concentrated solutions. Calibration figures have been derived for 2 and 5 ml British Standard glass ampoules and Amersham International plc P6 vials. Volume correction factors have also been determined. Gamma-ray emitting contaminants can have a disproportionate effect on the calibrator response and particular attention has been paid to this.

A heuristic for deriving the optimal number and placement of reconnaissance sensors

NASA Astrophysics Data System (ADS)

Nanda, S.; Weeks, J.; Archer, M.

2008-04-01

A key to mastering asymmetric warfare is the acquisition of accurate intelligence on adversaries and their assets in urban and open battlefields. To achieve this, one needs adequate numbers of tactical sensors placed in locations to optimize coverage, where optimality is realized by covering a given area of interest with the least number of sensors, or covering the largest possible subsection of an area of interest with a fixed set of sensors. Unfortunately, neither problem admits a polynomial time algorithm as a solution, and therefore, the placement of such sensors must utilize intelligent heuristics instead. In this paper, we present a scheme implemented on parallel SIMD processing architectures to yield significantly faster results, and that is highly scalable with respect to dynamic changes in the area of interest. Furthermore, the solution to the first problem immediately translates to serve as a solution to the latter if and when any sensors are rendered inoperable.

Contributions to HiLiftPW-3 Using Structured, Overset Grid Methods

NASA Technical Reports Server (NTRS)

Coder, James G.; Pulliam, Thomas H.; Jensen, James C.

2018-01-01

The High-Lift Common Research Model (HL-CRM) and the JAXA Standard Model (JSM) were analyzed computationally using both the OVERFLOW and LAVA codes for the third AIAA High-Lift Prediction Workshop. Geometry descriptions and the test cases simulated are described. With the HL-CRM, the effects of surface smoothness during grid projection and the effect of partially sealing a flap gap were studied. Grid refinement studies were performed at two angles of attack using both codes. For the JSM, simulations were performed with and without the nacelle/pylon. Without the nacelle/pylon, evidence of multiple solutions was observed when a quadratic constitutive relation is used in the turbulence modeling; however, using time-accurate simulation seemed to alleviate this issue. With the nacelle/pylon, no evidence of multiple solutions was observed. Laminar-turbulent transition modeling was applied to both JSM configuration, and had an overall favorable impact on the lift predictions.

Discretizing singular point sources in hyperbolic wave propagation problems

DOE PAGES

Petersson, N. Anders; O'Reilly, Ossian; Sjogreen, Bjorn; ...

2016-06-01

Here, we develop high order accurate source discretizations for hyperbolic wave propagation problems in first order formulation that are discretized by finite difference schemes. By studying the Fourier series expansions of the source discretization and the finite difference operator, we derive sufficient conditions for achieving design accuracy in the numerical solution. Only half of the conditions in Fourier space can be satisfied through moment conditions on the source discretization, and we develop smoothness conditions for satisfying the remaining accuracy conditions. The resulting source discretization has compact support in physical space, and is spread over as many grid points as themore » number of moment and smoothness conditions. In numerical experiments we demonstrate high order of accuracy in the numerical solution of the 1-D advection equation (both in the interior and near a boundary), the 3-D elastic wave equation, and the 3-D linearized Euler equations.« less

A spectral multi-domain technique applied to high-speed chemically reacting flows

NASA Technical Reports Server (NTRS)

Macaraeg, Michele G.; Streett, Craig L.; Hussaini, M. Yousuff

1989-01-01

The first applications of a spectral multidomain method for viscous compressible flow is presented. The method imposes a global flux balance condition at the interface so that high-order continuity of the solution is preserved. The global flux balance is imposed in terms of a spectral integral of the discrete equations across adjoining domains. Since the discretized equations interior to each domain solved are uncoupled from each other, and since the interface relation has a block structure, the solution scheme can be adapted to the particular requirements of each subdomain. The spectral multidomain technique presented is well-suited for the multiple scales associated with the chemically reacting and transition flows in hypersonic research. A nonstaggered multidomain discretization is used for the chemically reacting flow calculation, and the first implementation of a staggered multidomain mesh is presented for accurately solving the stability equation for a viscous compressible fluid.

Using machine learning to accelerate sampling-based inversion

NASA Astrophysics Data System (ADS)

Valentine, A. P.; Sambridge, M.

2017-12-01

In most cases, a complete solution to a geophysical inverse problem (including robust understanding of the uncertainties associated with the result) requires a sampling-based approach. However, the computational burden is high, and proves intractable for many problems of interest. There is therefore considerable value in developing techniques that can accelerate sampling procedures.The main computational cost lies in evaluation of the forward operator (e.g. calculation of synthetic seismograms) for each candidate model. Modern machine learning techniques-such as Gaussian Processes-offer a route for constructing a computationally-cheap approximation to this calculation, which can replace the accurate solution during sampling. Importantly, the accuracy of the approximation can be refined as inversion proceeds, to ensure high-quality results.In this presentation, we describe and demonstrate this approach-which can be seen as an extension of popular current methods, such as the Neighbourhood Algorithm, and bridges the gap between prior- and posterior-sampling frameworks.

Counterrotating prop-fan simulations which feature a relative-motion multiblock grid decomposition enabling arbitrary time-steps

NASA Technical Reports Server (NTRS)

Janus, J. Mark; Whitfield, David L.

1990-01-01

Improvements are presented of a computer algorithm developed for the time-accurate flow analysis of rotating machines. The flow model is a finite volume method utilizing a high-resolution approximate Riemann solver for interface flux definitions. The numerical scheme is a block LU implicit iterative-refinement method which possesses apparent unconditional stability. Multiblock composite gridding is used to orderly partition the field into a specified arrangement of blocks exhibiting varying degrees of similarity. Block-block relative motion is achieved using local grid distortion to reduce grid skewness and accommodate arbitrary time step selection. A general high-order numerical scheme is applied to satisfy the geometric conservation law. An even-blade-count counterrotating unducted fan configuration is chosen for a computational study comparing solutions resulting from altering parameters such as time step size and iteration count. The solutions are compared with measured data.

Diffraction Correlation to Reconstruct Highly Strained Particles

NASA Astrophysics Data System (ADS)

Brown, Douglas; Harder, Ross; Clark, Jesse; Kim, J. W.; Kiefer, Boris; Fullerton, Eric; Shpyrko, Oleg; Fohtung, Edwin

2015-03-01

Through the use of coherent x-ray diffraction a three-dimensional diffraction pattern of a highly strained nano-crystal can be recorded in reciprocal space by a detector. Only the intensities are recorded, resulting in a loss of the complex phase. The recorded diffraction pattern therefore requires computational processing to reconstruct the density and complex distribution of the diffracted nano-crystal. For highly strained crystals, standard methods using HIO and ER algorithms are no longer sufficient to reconstruct the diffraction pattern. Our solution is to correlate the symmetry in reciprocal space to generate an a priori shape constraint to guide the computational reconstruction of the diffraction pattern. This approach has improved the ability to accurately reconstruct highly strained nano-crystals.

Protein–ligand interactions investigated by thermal shift assays (TSA) and dual polarization interferometry (DPI)

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

Grøftehauge, Morten K., E-mail: m.k.groftehauge@durham.ac.uk; Hajizadeh, Nelly R.; Swann, Marcus J.

2015-01-01

The biophysical characterization of protein–ligand interactions in solution using techniques such as thermal shift assay, or on surfaces using, for example, dual polarization interferometry, plays an increasingly important role in complementing crystal structure determinations. Over the last decades, a wide range of biophysical techniques investigating protein–ligand interactions have become indispensable tools to complement high-resolution crystal structure determinations. Current approaches in solution range from high-throughput-capable methods such as thermal shift assays (TSA) to highly accurate techniques including microscale thermophoresis (MST) and isothermal titration calorimetry (ITC) that can provide a full thermodynamic description of binding events. Surface-based methods such as surface plasmonmore » resonance (SPR) and dual polarization interferometry (DPI) allow real-time measurements and can provide kinetic parameters as well as binding constants. DPI provides additional spatial information about the binding event. Here, an account is presented of new developments and recent applications of TSA and DPI connected to crystallography.« less

Discontinuous Galerkin algorithms for fully kinetic plasmas

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

Juno, J.; Hakim, A.; TenBarge, J.

Here, we present a new algorithm for the discretization of the non-relativistic Vlasov–Maxwell system of equations for the study of plasmas in the kinetic regime. Using the discontinuous Galerkin finite element method for the spatial discretization, we obtain a high order accurate solution for the plasma's distribution function. Time stepping for the distribution function is done explicitly with a third order strong-stability preserving Runge–Kutta method. Since the Vlasov equation in the Vlasov–Maxwell system is a high dimensional transport equation, up to six dimensions plus time, we take special care to note various features we have implemented to reduce the costmore » while maintaining the integrity of the solution, including the use of a reduced high-order basis set. A series of benchmarks, from simple wave and shock calculations, to a five dimensional turbulence simulation, are presented to verify the efficacy of our set of numerical methods, as well as demonstrate the power of the implemented features.« less

Resonant tunneling assisted propagation and amplification of plasmons in high electron mobility transistors

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

Bhardwaj, Shubhendu; Sensale-Rodriguez, Berardi; Xing, Huili Grace

A rigorous theoretical and computational model is developed for the plasma-wave propagation in high electron mobility transistor structures with electron injection from a resonant tunneling diode at the gate. We discuss the conditions in which low-loss and sustainable plasmon modes can be supported in such structures. The developed analytical model is used to derive the dispersion relation for these plasmon-modes. A non-linear full-wave-hydrodynamic numerical solver is also developed using a finite difference time domain algorithm. The developed analytical solutions are validated via the numerical solution. We also verify previous observations that were based on a simplified transmission line model. Itmore » is shown that at high levels of negative differential conductance, plasmon amplification is indeed possible. The proposed rigorous models can enable accurate design and optimization of practical resonant tunnel diode-based plasma-wave devices for terahertz sources, mixers, and detectors, by allowing a precise representation of their coupling when integrated with other electromagnetic structures.« less

Discontinuous Galerkin algorithms for fully kinetic plasmas

DOE PAGES

Juno, J.; Hakim, A.; TenBarge, J.; ...

2017-10-10

Here, we present a new algorithm for the discretization of the non-relativistic Vlasov–Maxwell system of equations for the study of plasmas in the kinetic regime. Using the discontinuous Galerkin finite element method for the spatial discretization, we obtain a high order accurate solution for the plasma's distribution function. Time stepping for the distribution function is done explicitly with a third order strong-stability preserving Runge–Kutta method. Since the Vlasov equation in the Vlasov–Maxwell system is a high dimensional transport equation, up to six dimensions plus time, we take special care to note various features we have implemented to reduce the costmore » while maintaining the integrity of the solution, including the use of a reduced high-order basis set. A series of benchmarks, from simple wave and shock calculations, to a five dimensional turbulence simulation, are presented to verify the efficacy of our set of numerical methods, as well as demonstrate the power of the implemented features.« less

A simple approximation for the current-voltage characteristics of high-power, relativistic diodes

DOE PAGES

Ekdahl, Carl

2016-06-10

A simple approximation for the current-voltage characteristics of a relativistic electron diode is presented. The approximation is accurate from non-relativistic through relativistic electron energies. Although it is empirically developed, it has many of the fundamental properties of the exact diode solutions. Lastly, the approximation is simple enough to be remembered and worked on almost any pocket calculator, so it has proven to be quite useful on the laboratory floor.

A LiDAR data-based camera self-calibration method

NASA Astrophysics Data System (ADS)

Xu, Lijun; Feng, Jing; Li, Xiaolu; Chen, Jianjun

2018-07-01

To find the intrinsic parameters of a camera, a LiDAR data-based camera self-calibration method is presented here. Parameters have been estimated using particle swarm optimization (PSO), enhancing the optimal solution of a multivariate cost function. The main procedure of camera intrinsic parameter estimation has three parts, which include extraction and fine matching of interest points in the images, establishment of cost function, based on Kruppa equations and optimization of PSO using LiDAR data as the initialization input. To improve the precision of matching pairs, a new method of maximal information coefficient (MIC) and maximum asymmetry score (MAS) was used to remove false matching pairs based on the RANSAC algorithm. Highly precise matching pairs were used to calculate the fundamental matrix so that the new cost function (deduced from Kruppa equations in terms of the fundamental matrix) was more accurate. The cost function involving four intrinsic parameters was minimized by PSO for the optimal solution. To overcome the issue of optimization pushed to a local optimum, LiDAR data was used to determine the scope of initialization, based on the solution to the P4P problem for camera focal length. To verify the accuracy and robustness of the proposed method, simulations and experiments were implemented and compared with two typical methods. Simulation results indicated that the intrinsic parameters estimated by the proposed method had absolute errors less than 1.0 pixel and relative errors smaller than 0.01%. Based on ground truth obtained from a meter ruler, the distance inversion accuracy in the experiments was smaller than 1.0 cm. Experimental and simulated results demonstrated that the proposed method was highly accurate and robust.

Goddard earth models (5 and 6)

NASA Technical Reports Server (NTRS)

Lerch, F. J.; Wagner, C. A.; Richardson, J. A.; Brownd, J. E.

1974-01-01

A comprehensive earth model has been developed that consists of two complementary gravitational fields and center-of-mass locations for 134 tracking stations on the earth's surface. One gravitational field is derived solely from satellite tracking data. This data on 27 satellite orbits is the most extensive used for such a solution. A second solution uses this data with 13,400 simultaneous events from satellite camera observations and surface gravimetric anomalies. The satellite-only solution as a whole is accurate to about 4.5 milligals as judged by the surface gravity data. The majority of the station coordinates are accurate to better than 10 meters as judged by independent results from geodetic surveys and by Doppler tracking of both distant space probes and near earth orbits.

Accurate approximation of in-ecliptic trajectories for E-sail with constant pitch angle

NASA Astrophysics Data System (ADS)

Huo, Mingying; Mengali, Giovanni; Quarta, Alessandro A.

2018-05-01

Propellantless continuous-thrust propulsion systems, such as electric solar wind sails, may be successfully used for new space missions, especially those requiring high-energy orbit transfers. When the mass-to-thrust ratio is sufficiently large, the spacecraft trajectory is characterized by long flight times with a number of revolutions around the Sun. The corresponding mission analysis, especially when addressed within an optimal context, requires a significant amount of simulation effort. Analytical trajectories are therefore useful aids in a preliminary phase of mission design, even though exact solution are very difficult to obtain. The aim of this paper is to present an accurate, analytical, approximation of the spacecraft trajectory generated by an electric solar wind sail with a constant pitch angle, using the latest mathematical model of the thrust vector. Assuming a heliocentric circular parking orbit and a two-dimensional scenario, the simulation results show that the proposed equations are able to accurately describe the actual spacecraft trajectory for a long time interval when the propulsive acceleration magnitude is sufficiently small.

Sensitive bridge circuit measures conductance of low-conductivity electrolyte solutions

NASA Technical Reports Server (NTRS)

Schmidt, K.

1967-01-01

Compact bridge circuit measures sensitive and accurate conductance of low-conductivity electrolyte solutions. The bridge utilizes a phase sensitive detector to obtain a linear deflection of the null indicator relative to the measured conductance.

Combining energy and Laplacian regularization to accurately retrieve the depth of brain activity of diffuse optical tomographic data

NASA Astrophysics Data System (ADS)

Chiarelli, Antonio M.; Maclin, Edward L.; Low, Kathy A.; Mathewson, Kyle E.; Fabiani, Monica; Gratton, Gabriele

2016-03-01

Diffuse optical tomography (DOT) provides data about brain function using surface recordings. Despite recent advancements, an unbiased method for estimating the depth of absorption changes and for providing an accurate three-dimensional (3-D) reconstruction remains elusive. DOT involves solving an ill-posed inverse problem, requiring additional criteria for finding unique solutions. The most commonly used criterion is energy minimization (energy constraint). However, as measurements are taken from only one side of the medium (the scalp) and sensitivity is greater at shallow depths, the energy constraint leads to solutions that tend to be small and superficial. To correct for this bias, we combine the energy constraint with another criterion, minimization of spatial derivatives (Laplacian constraint, also used in low resolution electromagnetic tomography, LORETA). Used in isolation, the Laplacian constraint leads to solutions that tend to be large and deep. Using simulated, phantom, and actual brain activation data, we show that combining these two criteria results in accurate (error <2 mm) absorption depth estimates, while maintaining a two-point spatial resolution of <24 mm up to a depth of 30 mm. This indicates that accurate 3-D reconstruction of brain activity up to 30 mm from the scalp can be obtained with DOT.

Direct numerical simulation of particulate flows with an overset grid method

NASA Astrophysics Data System (ADS)

Koblitz, A. R.; Lovett, S.; Nikiforakis, N.; Henshaw, W. D.

2017-08-01

We evaluate an efficient overset grid method for two-dimensional and three-dimensional particulate flows for small numbers of particles at finite Reynolds number. The rigid particles are discretised using moving overset grids overlaid on a Cartesian background grid. This allows for strongly-enforced boundary conditions and local grid refinement at particle surfaces, thereby accurately capturing the viscous boundary layer at modest computational cost. The incompressible Navier-Stokes equations are solved with a fractional-step scheme which is second-order-accurate in space and time, while the fluid-solid coupling is achieved with a partitioned approach including multiple sub-iterations to increase stability for light, rigid bodies. Through a series of benchmark studies we demonstrate the accuracy and efficiency of this approach compared to other boundary conformal and static grid methods in the literature. In particular, we find that fully resolving boundary layers at particle surfaces is crucial to obtain accurate solutions to many common test cases. With our approach we are able to compute accurate solutions using as little as one third the number of grid points as uniform grid computations in the literature. A detailed convergence study shows a 13-fold decrease in CPU time over a uniform grid test case whilst maintaining comparable solution accuracy.

Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

PubMed Central

Hu, Hao; Yang, Weitao

2013-01-01

Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed the accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader application of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes. PMID:24146439

Analytical transient analysis of Peltier device for laser thermal tuning

NASA Astrophysics Data System (ADS)

Sheikhnejad, Yahya; Vujicic, Zoran; Almeida, Álvaro J.; Bastos, Ricardo; Shahpari, Ali; Teixeira, António L.

2017-08-01

Recently, industrial trends strongly favor the concepts of high density, low power consumption and low cost applications of Datacom and Telecom pluggable transceiver modules. Hence, thermal management plays an important role, especially in the design of high-performance compact optical transceivers. Extensive care should be taken on wavelength drift for thermal tuning lasers using thermoelectric cooler and indeed, accurate expression is needed to describe transient characteristics of the Peltier device to achieve maximum controllability. In this study, the exact solution of governing equation is presented, considering Joule heating, heat conduction, heat flux of laser diode and thermoelectric effect in one dimension.

High-resolution CSR GRACE RL05 mascons

NASA Astrophysics Data System (ADS)

Save, Himanshu; Bettadpur, Srinivas; Tapley, Byron D.

2016-10-01

The determination of the gravity model for the Gravity Recovery and Climate Experiment (GRACE) is susceptible to modeling errors, measurement noise, and observability issues. The ill-posed GRACE estimation problem causes the unconstrained GRACE RL05 solutions to have north-south stripes. We discuss the development of global equal area mascon solutions to improve the GRACE gravity information for the study of Earth surface processes. These regularized mascon solutions are developed with a 1° resolution using Tikhonov regularization in a geodesic grid domain. These solutions are derived from GRACE information only, and no external model or data is used to inform the constraints. The regularization matrix is time variable and will not bias or attenuate future regional signals to some past statistics from GRACE or other models. The resulting Center for Space Research (CSR) mascon solutions have no stripe errors and capture all the signals observed by GRACE within the measurement noise level. The solutions are not tailored for specific applications and are global in nature. This study discusses the solution approach and compares the resulting solutions with postprocessed results from the RL05 spherical harmonic solutions and other global mascon solutions for studies of Arctic ice sheet processes, ocean bottom pressure variation, and land surface total water storage change. This suite of comparisons leads to the conclusion that the mascon solutions presented here are an enhanced representation of the RL05 GRACE solutions and provide accurate surface-based gridded information that can be used without further processing.

Low-dimensional, morphologically accurate models of subthreshold membrane potential

PubMed Central

Kellems, Anthony R.; Roos, Derrick; Xiao, Nan; Cox, Steven J.

2009-01-01

The accurate simulation of a neuron’s ability to integrate distributed synaptic input typically requires the simultaneous solution of tens of thousands of ordinary differential equations. For, in order to understand how a cell distinguishes between input patterns we apparently need a model that is biophysically accurate down to the space scale of a single spine, i.e., 1 μm. We argue here that one can retain this highly detailed input structure while dramatically reducing the overall system dimension if one is content to accurately reproduce the associated membrane potential at a small number of places, e.g., at the site of action potential initiation, under subthreshold stimulation. The latter hypothesis permits us to approximate the active cell model with an associated quasi-active model, which in turn we reduce by both time-domain (Balanced Truncation) and frequency-domain (ℋ2 approximation of the transfer function) methods. We apply and contrast these methods on a suite of typical cells, achieving up to four orders of magnitude in dimension reduction and an associated speed-up in the simulation of dendritic democratization and resonance. We also append a threshold mechanism and indicate that this reduction has the potential to deliver an accurate quasi-integrate and fire model. PMID:19172386

Coupling MD Simulations and X-ray Absorption Spectroscopy to Study Ions in Solution

NASA Astrophysics Data System (ADS)

Marcos, E. Sánchez; Beret, E. C.; Martínez, J. M.; Pappalardo, R. R.; Ayala, R.; Muñoz-Páez, A.

2007-12-01

The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among the reduced number of experimental techniques which can supply direct information on the ion environment, X-ray Absorption techniques (XAS) have gained importance during the last decades although they are not free of difficulties associated to the data analysis leading to provide reliable structures. Computer simulations of ions in solution is a theoretical alternative to provide information on the solvation structure. Thus, the use of computational chemistry can increase the understanding of these systems although an accurate description of ionic solvation phenomena represents nowadays a significant challenge to theoretical chemistry. We present: (a) the assignment of features in the XANES spectrum to well defined structural motif in the ion environment, (b) MD-based evaluation of EXAFS parameters used in the fitting procedure to make easier the structural resolution, and (c) the use of the agreement between experimental and simulated XANES spectra to help in the choice of a given intermolecular potential for Computer Simulations. Chemical problems examined are: (a) the identification of the second hydration shell in dilute aqueous solutions of highly-charged cations, such as Cr3+, Rh3+, Ir3+, (b) the invisibility by XAS of certain structures characterized by Computer Simulations but exhibiting high dynamical behavior and (c) the solvation of Br- in acetonitrile.

Coupling MD Simulations and X-ray Absorption Spectroscopy to Study Ions in Solution

NASA Astrophysics Data System (ADS)

Marcos, E. Sánchez; Beret, E. C.; Martínez, J. M.; Pappalardo, R. R.; Ayala, R.; Muñoz-Páez, A.

2007-11-01

The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among the reduced number of experimental techniques which can supply direct information on the ion environment, X-ray Absorption techniques (XAS) have gained importance during the last decades although they are not free of difficulties associated to the data analysis leading to provide reliable structures. Computer simulations of ions in solution is a theoretical alternative to provide information on the solvation structure. Thus, the use of computational chemistry can increase the understanding of these systems although an accurate description of ionic solvation phenomena represents nowadays a significant challenge to theoretical chemistry. We present: (a) the assignment of features in the XANES spectrum to well defined structural motif in the ion environment, (b) MD-based evaluation of EXAFS parameters used in the fitting procedure to make easier the structural resolution, and (c) the use of the agreement between experimental and simulated XANES spectra to help in the choice of a given intermolecular potential for Computer Simulations. Chemical problems examined are: (a) the identification of the second hydration shell in dilute aqueous solutions of highly-charged cations, such as Cr3+, Rh3+, Ir3+, (b) the invisibility by XAS of certain structures characterized by Computer Simulations but exhibiting high dynamical behavior and (c) the solvation of Br- in acetonitrile.

On the wing behaviour of the overtones of self-localized modes

NASA Astrophysics Data System (ADS)

Dusi, R.; Wagner, M.

1998-08-01

In this paper the solutions for self-localized modes in a nonlinear chain are investigated. We present a converging iteration procedure, which is based on analytical information of the wings and which takes into account higher overtones of the solitonic oscillations. The accuracy is controlled in a step by step manner by means of a Gaussian error analysis. Our numerical procedure allows for highly accurate solutions, in all anharmonicity regimes, and beyond the rotating-wave approximation (RWA). It is found that the overtone wings change their analytical behaviour at certain critical values of the energy of the self-localized mode: there is a turnover in the exponent of descent. The results are shown for a Fermi-Pasta-Ulam (FPU) chain with quartic anharmonicity.

LES-ODT Simulations of Turbulent Reacting Shear Layers

NASA Astrophysics Data System (ADS)

Hoffie, Andreas; Echekki, Tarek

2012-11-01

Large-eddy simulations (LES) combined with the one-dimensional turbulence (ODT) simulations of a spatially developing turbulent reacting shear layer with heat release and high Reynolds numbers were conducted and compared to results from direct numerical simulations (DNS) of the same configuration. The LES-ODT approach is based on LES solutions for momentum on a coarse grid and solutions for momentum and reactive scalars on a fine ODT grid, which is embedded in the LES computational domain. The shear layer is simulated with a single-step, second-order reaction with an Arrhenius reaction rate. The transport equations are solved using a low Mach number approximation. The LES-ODT simulations yield reasonably accurate predictions of turbulence and passive/reactive scalars' statistics compared to DNS results.

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

PubMed

Jiang, Hong; Yang, Weitao

2004-08-01

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

Determination of bromine in selected polymer materials by a wavelength-dispersive X-ray fluorescence spectrometric method - Critical thickness problem and solutions

NASA Astrophysics Data System (ADS)

Gorewoda, Tadeusz; Mzyk, Zofia; Anyszkiewicz, Jacek; Charasińska, Jadwiga

2015-04-01

The purpose of this study was to develop an accurate method for the determination of bromine in polymer materials using X-ray fluorescence spectrometry when the thickness of the sample is less than the bromine critical thickness (tc) value. This is particularly important for analyzing compliance with the Restriction of Hazardous Substances Directive. Mathematically and experimentally estimated tc values in polyethylene and cellulose matrixes were up to several millimeters. Four methods were developed to obtain an accurate result. These methods include the addition of an element with a high mass absorption coefficient, the measurement of the total bromine contained in a defined volume of the sample, the exploitation of tube-Rayleigh line intensities and using the Br-Lβ line.

High Vertically Resolved Atmospheric and Surface/Cloud Parameters Retrieved with Infrared Atmospheric Sounding Interferometer (IASI)

NASA Technical Reports Server (NTRS)

Zhou, Daniel K.; Liu, Xu; Larar, Allen M.; Smith, WIlliam L.; Taylor, Jonathan P.; Schluessel, Peter; Strow, L. Larrabee; Mango, Stephen A.

2008-01-01

The Joint Airborne IASI Validation Experiment (JAIVEx) was conducted during April 2007 mainly for validation of the IASI on the MetOp satellite. IASI possesses an ultra-spectral resolution of 0.25/cm and a spectral coverage from 645 to 2760/cm. Ultra-spectral resolution infrared spectral radiance obtained from near nadir observations provide atmospheric, surface, and cloud property information. An advanced retrieval algorithm with a fast radiative transfer model, including cloud effects, is used for atmospheric profile and cloud parameter retrieval. This physical inversion scheme has been developed, dealing with cloudy as well as cloud-free radiance observed with ultraspectral infrared sounders, to simultaneously retrieve surface, atmospheric thermodynamic, and cloud microphysical parameters. A fast radiative transfer model, which applies to the cloud-free and/or clouded atmosphere, is used for atmospheric profile and cloud parameter retrieval. A one-dimensional (1-d) variational multi-variable inversion solution is used to improve an iterative background state defined by an eigenvector-regression-retrieval. The solution is iterated in order to account for non-linearity in the 1-d variational solution. It is shown that relatively accurate temperature and moisture retrievals are achieved below optically thin clouds. For optically thick clouds, accurate temperature and moisture profiles down to cloud top level are obtained. For both optically thin and thick cloud situations, the cloud top height can be retrieved with relatively high accuracy (i.e., error < 1 km). Preliminary retrievals of atmospheric soundings, surface properties, and cloud optical/microphysical properties with the IASI observations are obtained and presented. These retrievals will be further inter-compared with those obtained from airborne FTS system, such as the NPOESS Airborne Sounder Testbed - Interferometer (NAST-I), dedicated dropsondes, radiosondes, and ground based Raman Lidar. The capabilities of satellite ultra-spectral sounder such as the IASI are investigated indicating a high vertical structure of atmosphere is retrieved.

Application of a symmetric total variation diminishing scheme to aerodynamics of rotors

NASA Astrophysics Data System (ADS)

Usta, Ebru

2002-09-01

The aerodynamics characteristics of rotors in hover have been studied on stretched non-orthogonal grids using spatially high order symmetric total variation diminishing (STVD) schemes. Several companion numerical viscosity terms have been tested. The effects of higher order metrics, higher order load integrations and turbulence effects on the rotor performance have been studied. Where possible, calculations for 1-D and 2-D benchmark problems have been done on uniform grids, and comparisons with exact solutions have been made to understand the dispersion and dissipation characteristics of these algorithms. A baseline finite volume methodology termed TURNS (Transonic Unsteady Rotor Navier-Stokes) is the starting point for this effort. The original TURNS solver solves the 3-D compressible Navier-Stokes equations in an integral form using a third order upwind scheme. It is first or second order accurate in time. In the modified solver, the inviscid flux at a cell face is decomposed into two parts. The first part of the flux is symmetric in space, while the second part consists of an upwind-biased numerical viscosity term. The symmetric part of the flux at the cell face is computed to fourth-, sixth- or eighth order accuracy in space. The numerical viscosity portion of the flux is computed using either a third order accurate MUSCL scheme or a fifth order WENO scheme. A number of results are presented for the two-bladed Caradonna-Tung rotor and for a four-bladed UH-60A rotor in hover. Comparisons with the original TURNS code, and experiments are given. Results are also presented on the effects of metrics calculations, load integration algorithms, and turbulence models on the solution accuracy. A total of 64 combinations were studied in this thesis work. For brevity, only a small subset of results highlighting the most important conclusions are presented. It should be noted that use of higher order formulations did not affect the temporal stability of the algorithm and did not require any reduction in the time step. The calculations show that the solution accuracy increases when the 3 rd order upwind scheme in the baseline algorithm is replaced with 4th and 6th order accurate symmetric flux calculations. A point of diminishing returns is reached as increasingly larger stencils are used on highly stretched grids. The numerical viscosity term, when computed with the third order MUSCL scheme, is very dissipative, and does not resolve the tip vortex well. The WENO5 scheme, on the other hand significantly improves the tip vortex capturing. The STVD6+WENO5 scheme, in particular gave the best combinations of solution accuracy and efficiency on stretched grids. Spatially fourth order accurate metric calculations were found to be beneficial, but should be used in conjunction with a limiter that drops the metric calculation to a second order accuracy in the vicinity of grid discontinuities. High order integration of loads was found to have a beneficial, but small effect on the computed loads. Replacing the Baldwin-Lomax turbulence model with a one equation Spalart-Allmaras model resulted in higher than expected profile power contributions. Nevertheless the one-equation model is recommended for its robustness, its ability to model separated flows at high thrust settings, and the natural manner in which turbulence in the rotor wake may be treated.

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications.

PubMed

Argueta, Edwin; Shaji, Jeena; Gopalan, Arun; Liao, Peilin; Snurr, Randall Q; Gómez-Gualdrón, Diego A

2018-01-09

Metal-organic frameworks (MOFs) are porous crystalline materials with attractive properties for gas separation and storage. Their remarkable tunability makes it possible to create millions of MOF variations but creates the need for fast material screening to identify promising structures. Computational high-throughput screening (HTS) is a possible solution, but its usefulness is tied to accurate predictions of MOF adsorption properties. Accurate adsorption simulations often require an accurate description of electrostatic interactions, which depend on the electronic charges of the MOF atoms. HTS-compatible methods to assign charges to MOF atoms need to accurately reproduce electrostatic potentials (ESPs) and be computationally affordable, but current methods present an unsatisfactory trade-off between computational cost and accuracy. We illustrate a method to assign charges to MOF atoms based on ab initio calculations on MOF molecular building blocks. A library of building blocks with built-in charges is thus created and used by an automated MOF construction code to create hundreds of MOFs with charges "inherited" from the constituent building blocks. The molecular building block-based (MBBB) charges are similar to REPEAT charges-which are charges that reproduce ESPs obtained from ab initio calculations on crystallographic unit cells of nanoporous crystals-and thus similar predictions of adsorption loadings, heats of adsorption, and Henry's constants are obtained with either method. The presented results indicate that the MBBB method to assign charges to MOF atoms is suitable for use in computational high-throughput screening of MOFs for applications that involve adsorption of molecules such as carbon dioxide.

An implicit semianalytic numerical method for the solution of nonequilibrium chemistry problems

NASA Technical Reports Server (NTRS)

Graves, R. A., Jr.; Gnoffo, P. A.; Boughner, R. E.

1974-01-01

The first order differential equation form systems of equations. They are solved by a simple and relatively accurate implicit semianalytic technique which is derived from a quadrature solution of the governing equation. This method is mathematically simpler than most implicit methods and has the exponential nature of the problem embedded in the solution.

Vapor Corrosion Response of Low Carbon Steel Exposed to Simulated High Level Radioactive Waste

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

Wiersma, B

2006-01-26

A program to resolve the issues associated with potential vapor space corrosion and liquid/air interface corrosion in the Type III high level waste tanks is in place. The objective of the program is to develop understanding of vapor space (VSC) and liquid/air interface (LAIC) corrosion to ensure a defensible technical basis to provide accurate corrosion evaluations with regard to vapor space and liquid/air interface corrosion. The results of the FY05 experiments are presented here. The experiments are an extension of the previous research on the corrosion of tank steel exposed to simple solutions to corrosion of the steel when exposedmore » to complex high level waste simulants. The testing suggested that decanting and the consequent residual species on the tank wall is the predominant source of surface chemistry on the tank wall. The laboratory testing has shown that at the boundary conditions of the chemistry control program for solutions greater than 1M NaNO{sub 3}{sup -}. Minor and isolated pitting is possible within crevices in the vapor space of the tanks that contain stagnant dilute solution for an extended period of time, specifically when residues are left on the tank wall during decanting. Liquid/air interfacial corrosion is possible in dilute stagnant solutions, particularly with high concentrations of chloride. The experimental results indicate that Tank 50 would be most susceptible to the potential for liquid/air interfacial corrosion or vapor space corrosion, with Tank 49 and 41 following, since these tanks are nearest to the chemistry control boundary conditions. The testing continues to show that the combination of well-inhibited solutions and mill-scale sufficiently protect against pitting in the Type III tanks.« less

Near-infrared spectroscopy for the detection and quantification of bacterial contaminations in pharmaceutical products.

PubMed

Quintelas, Cristina; Mesquita, Daniela P; Lopes, João A; Ferreira, Eugénio C; Sousa, Clara

2015-08-15

Accurate detection and quantification of microbiological contaminations remains an issue mainly due the lack of rapid and precise analytical techniques. Standard methods are expensive and time-consuming being associated to high economic losses and public health threats. In the context of pharmaceutical industry, the development of fast analytical techniques able to overcome these limitations is crucial and spectroscopic techniques might constitute a reliable alternative. In this work we proved the ability of Fourier transform near infrared spectroscopy (FT-NIRS) to detect and quantify bacteria (Bacillus subtilis, Escherichia coli, Pseudomonas fluorescens, Salmonella enterica, Staphylococcus epidermidis) from 10 to 10(8) CFUs/mL in sterile saline solutions (NaCl 0.9%). Partial least squares discriminant analysis (PLSDA) models showed that FT-NIRS was able to discriminate between sterile and contaminated solutions for all bacteria as well as to identify the contaminant bacteria. Partial least squares (PLS) models allowed bacterial quantification with limits of detection ranging from 5.1 to 9 CFU/mL for E. coli and B. subtilis, respectively. This methodology was successfully validated in three pharmaceutical preparations (contact lens solution, cough syrup and topic anti-inflammatory solution) proving that this technique possess a high potential to be routinely used for the detection and quantification of bacterial contaminations. Copyright © 2015 Elsevier B.V. All rights reserved.

MODFLOW/MT3DMS-based simulation of variable-density ground water flow and transport

USGS Publications Warehouse

Langevin, C.D.; Guo, W.

2006-01-01

This paper presents an approach for coupling MODFLOW and MT3DMS for the simulation of variable-density ground water flow. MODFLOW routines were modified to solve a variable-density form of the ground water flow equation in which the density terms are calculated using an equation of state and the simulated MT3DMS solute concentrations. Changes to the MODFLOW and MT3DMS input files were kept to a minimum, and thus existing data files and data files created with most pre- and postprocessors can be used directly with the SEAWAT code. The approach was tested by simulating the Henry problem and two of the saltpool laboratory experiments (low- and high-density cases). For the Henry problem, the simulated results compared well with the steady-state semianalytic solution and also the transient isochlor movement as simulated by a finite-element model. For the saltpool problem, the simulated breakthrough curves compared better with the laboratory measurements for the low-density case than for the high-density case but showed good agreement with the measured salinity isosurfaces for both cases. Results from the test cases presented here indicate that the MODFLOW/MT3DMS approach provides accurate solutions for problems involving variable-density ground water flow and solute transport. ?? 2006 National Ground Water Association.

Reduced-Order Direct Numerical Simulation of Solute Transport in Porous Media

NASA Astrophysics Data System (ADS)

Mehmani, Yashar; Tchelepi, Hamdi

2017-11-01

Pore-scale models are an important tool for analyzing fluid dynamics in porous materials (e.g., rocks, soils, fuel cells). Current direct numerical simulation (DNS) techniques, while very accurate, are computationally prohibitive for sample sizes that are statistically representative of the porous structure. Reduced-order approaches such as pore-network models (PNM) aim to approximate the pore-space geometry and physics to remedy this problem. Predictions from current techniques, however, have not always been successful. This work focuses on single-phase transport of a passive solute under advection-dominated regimes and delineates the minimum set of approximations that consistently produce accurate PNM predictions. Novel network extraction (discretization) and particle simulation techniques are developed and compared to high-fidelity DNS simulations for a wide range of micromodel heterogeneities and a single sphere pack. Moreover, common modeling assumptions in the literature are analyzed and shown that they can lead to first-order errors under advection-dominated regimes. This work has implications for optimizing material design and operations in manufactured (electrodes) and natural (rocks) porous media pertaining to energy systems. This work was supported by the Stanford University Petroleum Research Institute for Reservoir Simulation (SUPRI-B).

On High-Order Upwind Methods for Advection

NASA Technical Reports Server (NTRS)

Huynh, H. T.

2017-01-01

In the fourth installment of the celebrated series of five papers entitled "Towards the ultimate conservative difference scheme", Van Leer (1977) introduced five schemes for advection, the first three are piecewise linear, and the last two, piecewise parabolic. Among the five, scheme I, which is the least accurate, extends with relative ease to systems of equations in multiple dimensions. As a result, it became the most popular and is widely known as the MUSCL scheme (monotone upstream-centered schemes for conservation laws). Schemes III and V have the same accuracy, are the most accurate, and are closely related to current high-order methods. Scheme III uses a piecewise linear approximation that is discontinuous across cells, and can be considered as a precursor of the discontinuous Galerkin methods. Scheme V employs a piecewise quadratic approximation that is, as opposed to the case of scheme III, continuous across cells. This method is the basis for the on-going "active flux scheme" developed by Roe and collaborators. Here, schemes III and V are shown to be equivalent in the sense that they yield identical (reconstructed) solutions, provided the initial condition for scheme III is defined from that of scheme V in a manner dependent on the CFL number. This equivalence is counter intuitive since it is generally believed that piecewise linear and piecewise parabolic methods cannot produce the same solutions due to their different degrees of approximation. The finding also shows a key connection between the approaches of discontinuous and continuous polynomial approximations. In addition to the discussed equivalence, a framework using both projection and interpolation that extends schemes III and V into a single family of high-order schemes is introduced. For these high-order extensions, it is demonstrated via Fourier analysis that schemes with the same number of degrees of freedom ?? per cell, in spite of the different piecewise polynomial degrees, share the same sets of eigenvalues and thus, have the same stability and accuracy. Moreover, these schemes are accurate to order 2??-1, which is higher than the expected order of ??.

Local polynomial chaos expansion for linear differential equations with high dimensional random inputs

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

Chen, Yi; Jakeman, John; Gittelson, Claude

2015-01-08

In this paper we present a localized polynomial chaos expansion for partial differential equations (PDE) with random inputs. In particular, we focus on time independent linear stochastic problems with high dimensional random inputs, where the traditional polynomial chaos methods, and most of the existing methods, incur prohibitively high simulation cost. Furthermore, the local polynomial chaos method employs a domain decomposition technique to approximate the stochastic solution locally. In each subdomain, a subdomain problem is solved independently and, more importantly, in a much lower dimensional random space. In a postprocesing stage, accurate samples of the original stochastic problems are obtained frommore » the samples of the local solutions by enforcing the correct stochastic structure of the random inputs and the coupling conditions at the interfaces of the subdomains. Overall, the method is able to solve stochastic PDEs in very large dimensions by solving a collection of low dimensional local problems and can be highly efficient. In our paper we present the general mathematical framework of the methodology and use numerical examples to demonstrate the properties of the method.« less

3D FaceCam: a fast and accurate 3D facial imaging device for biometrics applications

NASA Astrophysics Data System (ADS)

Geng, Jason; Zhuang, Ping; May, Patrick; Yi, Steven; Tunnell, David

2004-08-01

Human faces are fundamentally three-dimensional (3D) objects, and each face has its unique 3D geometric profile. The 3D geometric features of a human face can be used, together with its 2D texture, for rapid and accurate face recognition purposes. Due to the lack of low-cost and robust 3D sensors and effective 3D facial recognition (FR) algorithms, almost all existing FR systems use 2D face images. Genex has developed 3D solutions that overcome the inherent problems in 2D while also addressing limitations in other 3D alternatives. One important aspect of our solution is a unique 3D camera (the 3D FaceCam) that combines multiple imaging sensors within a single compact device to provide instantaneous, ear-to-ear coverage of a human face. This 3D camera uses three high-resolution CCD sensors and a color encoded pattern projection system. The RGB color information from each pixel is used to compute the range data and generate an accurate 3D surface map. The imaging system uses no moving parts and combines multiple 3D views to provide detailed and complete 3D coverage of the entire face. Images are captured within a fraction of a second and full-frame 3D data is produced within a few seconds. This described method provides much better data coverage and accuracy in feature areas with sharp features or details (such as the nose and eyes). Using this 3D data, we have been able to demonstrate that a 3D approach can significantly improve the performance of facial recognition. We have conducted tests in which we have varied the lighting conditions and angle of image acquisition in the "field." These tests have shown that the matching results are significantly improved when enrolling a 3D image rather than a single 2D image. With its 3D solutions, Genex is working toward unlocking the promise of powerful 3D FR and transferring FR from a lab technology into a real-world biometric solution.

Comparison of three-dimensional poisson solution methods for particle-based simulation and inhomogeneous dielectrics.

PubMed

Berti, Claudio; Gillespie, Dirk; Bardhan, Jaydeep P; Eisenberg, Robert S; Fiegna, Claudio

2012-07-01

Particle-based simulation represents a powerful approach to modeling physical systems in electronics, molecular biology, and chemical physics. Accounting for the interactions occurring among charged particles requires an accurate and efficient solution of Poisson's equation. For a system of discrete charges with inhomogeneous dielectrics, i.e., a system with discontinuities in the permittivity, the boundary element method (BEM) is frequently adopted. It provides the solution of Poisson's equation, accounting for polarization effects due to the discontinuity in the permittivity by computing the induced charges at the dielectric boundaries. In this framework, the total electrostatic potential is then found by superimposing the elemental contributions from both source and induced charges. In this paper, we present a comparison between two BEMs to solve a boundary-integral formulation of Poisson's equation, with emphasis on the BEMs' suitability for particle-based simulations in terms of solution accuracy and computation speed. The two approaches are the collocation and qualocation methods. Collocation is implemented following the induced-charge computation method of D. Boda et al. [J. Chem. Phys. 125, 034901 (2006)]. The qualocation method is described by J. Tausch et al. [IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems 20, 1398 (2001)]. These approaches are studied using both flat and curved surface elements to discretize the dielectric boundary, using two challenging test cases: a dielectric sphere embedded in a different dielectric medium and a toy model of an ion channel. Earlier comparisons of the two BEM approaches did not address curved surface elements or semiatomistic models of ion channels. Our results support the earlier findings that for flat-element calculations, qualocation is always significantly more accurate than collocation. On the other hand, when the dielectric boundary is discretized with curved surface elements, the two methods are essentially equivalent; i.e., they have comparable accuracies for the same number of elements. We find that ions in water--charges embedded in a high-dielectric medium--are harder to compute accurately than charges in a low-dielectric medium.

Programmable lithography engine (ProLE) grid-type supercomputer and its applications

NASA Astrophysics Data System (ADS)

Petersen, John S.; Maslow, Mark J.; Gerold, David J.; Greenway, Robert T.

2003-06-01

There are many variables that can affect lithographic dependent device yield. Because of this, it is not enough to make optical proximity corrections (OPC) based on the mask type, wavelength, lens, illumination-type and coherence. Resist chemistry and physics along with substrate, exposure, and all post-exposure processing must be considered too. Only a holistic approach to finding imaging solutions will accelerate yield and maximize performance. Since experiments are too costly in both time and money, accomplishing this takes massive amounts of accurate simulation capability. Our solution is to create a workbench that has a set of advanced user applications that utilize best-in-class simulator engines for solving litho-related DFM problems using distributive computing. Our product, ProLE (Programmable Lithography Engine), is an integrated system that combines Petersen Advanced Lithography Inc."s (PAL"s) proprietary applications and cluster management software wrapped around commercial software engines, along with optional commercial hardware and software. It uses the most rigorous lithography simulation engines to solve deep sub-wavelength imaging problems accurately and at speeds that are several orders of magnitude faster than current methods. Specifically, ProLE uses full vector thin-mask aerial image models or when needed, full across source 3D electromagnetic field simulation to make accurate aerial image predictions along with calibrated resist models;. The ProLE workstation from Petersen Advanced Lithography, Inc., is the first commercial product that makes it possible to do these intensive calculations at a fraction of a time previously available thus significantly reducing time to market for advance technology devices. In this work, ProLE is introduced, through model comparison to show why vector imaging and rigorous resist models work better than other less rigorous models, then some applications of that use our distributive computing solution are shown. Topics covered describe why ProLE solutions are needed from an economic and technical aspect, a high level discussion of how the distributive system works, speed benchmarking, and finally, a brief survey of applications including advanced aberrations for lens sensitivity and flare studies, optical-proximity-correction for a bitcell and an application that will allow evaluation of the potential of a design to have systematic failures during fabrication.

Modeling of multi-band drift in nanowires using a full band Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Hathwar, Raghuraj; Saraniti, Marco; Goodnick, Stephen M.

2016-07-01

We report on a new numerical approach for multi-band drift within the context of full band Monte Carlo (FBMC) simulation and apply this to Si and InAs nanowires. The approach is based on the solution of the Krieger and Iafrate (KI) equations [J. B. Krieger and G. J. Iafrate, Phys. Rev. B 33, 5494 (1986)], which gives the probability of carriers undergoing interband transitions subject to an applied electric field. The KI equations are based on the solution of the time-dependent Schrödinger equation, and previous solutions of these equations have used Runge-Kutta (RK) methods to numerically solve the KI equations. This approach made the solution of the KI equations numerically expensive and was therefore only applied to a small part of the Brillouin zone (BZ). Here we discuss an alternate approach to the solution of the KI equations using the Magnus expansion (also known as "exponential perturbation theory"). This method is more accurate than the RK method as the solution lies on the exponential map and shares important qualitative properties with the exact solution such as the preservation of the unitary character of the time evolution operator. The solution of the KI equations is then incorporated through a modified FBMC free-flight drift routine and applied throughout the nanowire BZ. The importance of the multi-band drift model is then demonstrated for the case of Si and InAs nanowires by simulating a uniform field FBMC and analyzing the average carrier energies and carrier populations under high electric fields. Numerical simulations show that the average energy of the carriers under high electric field is significantly higher when multi-band drift is taken into consideration, due to the interband transitions allowing carriers to achieve higher energies.

A liquid chromatography - tandem mass spectrometry method to measure a selected panel of uremic retention solutes derived from endogenous and colonic microbial metabolism.

PubMed

de Loor, Henriette; Poesen, Ruben; De Leger, Wout; Dehaen, Wim; Augustijns, Patrick; Evenepoel, Pieter; Meijers, Björn

2016-09-14

Chronic kidney disease (CKD) is associated with an increased risk of mortality and cardiovascular disease, which is, at least partly, mediated by the accumulation of so-called uremic retention solutes. Although there has been an increasing interest in the behavior of these solutes, derived from both the endogenous and colonic microbial metabolism, methods to simultaneously and accurately measure a broad panel of relevant uremic retention solutes remain scarce. We developed a highly sensitive ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) method. A high throughput sample preparation was used with extraction of analytes from 50 μl serum using Ostro plate technology. For most solutes, stable isotopes labelled metabolites were used as internal standards. Chromatography was achieved using an Acquity UPLC CSH Fluoro Phenyl column. The total run time was 8 min, the mobile phase was a gradient of 0.1% formic acid in Milli-Q water and pure methanol at a flow rate of 0.5 ml min(-1). Detection was performed using a tandem mass spectrometer with alternated positive and negative electrospray ionization. Calibration curves were linear for all solutes. Precision was assessed according to the NCCLS EP5-T guideline, being below 15% for all metabolites. Mean recoveries were between 83 and 104% for all metabolites. The validated method was successfully applied in a cohort of 488 patients with CKD. We developed and validated a sensitive and robust UPLC-MS/MS method for quantification of 15 uremic retention solutes derived from endogenous and colonic microbial metabolism. This method allows for studying the behavior and relevance of these solutes in patients with CKD. Copyright © 2016 Elsevier B.V. All rights reserved.

Finite Element Modeling of Coupled Flexible Multibody Dynamics and Liquid Sloshing

DTIC Science & Technology

2006-09-01

tanks is presented. The semi-discrete combined solid and fluid equations of motions are integrated using a time- accurate parallel explicit solver...Incompressible fluid flow in a moving/deforming container including accurate modeling of the free-surface, turbulence, and viscous effects ...paper, a single computational code which uses a time- accurate explicit solution procedure is used to solve both the solid and fluid equations of

Evaluation of blood glucose concentration measurement using photoacoustic spectroscopy in near-infrared region

NASA Astrophysics Data System (ADS)

Namita, Takeshi; Sato, Mitsuki; Kondo, Kengo; Yamakawa, Makoto; Shiina, Tsuyoshi

2017-03-01

Diabetes, a typical lifestyle-related disease, is an important disease presenting risks of various complications such as retinopathy, kidney failure, and nervous neuropathy. To treat diabetes, regular and continual self-measurement of blood glucose concentrations is necessary to maintain blood glucose levels and to prevent complications. Usually, daily measurements are taken using invasive methods such as finger-prick blood sampling. Some non-invasive optical techniques have been proposed to reduce pain and infection risk, however, few practical techniques exist today. To realize highly accurate and practical measurement of blood glucose concentrations, the feasibility of a photoacoustic method using near-infrared light was evaluated. A photoacoustic signal from a solution of glucose in water (+0-5 g/dl) or equine blood (+0-400 mg/dl) was measured using a hydrophone (9 mm diameter) at 800-1800 nm wavelengths. We investigated the relation between the glucose solution concentration and the photoacoustic signal intensity or peak position of the received photoacoustic signal (i.e. speed of sound in solutions). Results show that the signal intensity and sound speed of the glucose solution increase with increased glucose concentration for wavelengths at which light absorbance of glucose is high. For quantitative estimation of the glucose solution concentration, the photoacoustic signal intensity ratio between two wavelengths, at which dependence of the signal intensity on glucose concentration is high and low, was calculated. Results confirmed that the signal intensity ratios increase linearly with the glucose concentration. These analyses verified the feasibility of glucose level estimation using photoacoustic measurement in the near-infrared region.

Multiresolution strategies for the numerical solution of optimal control problems

NASA Astrophysics Data System (ADS)

Jain, Sachin

There exist many numerical techniques for solving optimal control problems but less work has been done in the field of making these algorithms run faster and more robustly. The main motivation of this work is to solve optimal control problems accurately in a fast and efficient way. Optimal control problems are often characterized by discontinuities or switchings in the control variables. One way of accurately capturing the irregularities in the solution is to use a high resolution (dense) uniform grid. This requires a large amount of computational resources both in terms of CPU time and memory. Hence, in order to accurately capture any irregularities in the solution using a few computational resources, one can refine the mesh locally in the region close to an irregularity instead of refining the mesh uniformly over the whole domain. Therefore, a novel multiresolution scheme for data compression has been designed which is shown to outperform similar data compression schemes. Specifically, we have shown that the proposed approach results in fewer grid points in the grid compared to a common multiresolution data compression scheme. The validity of the proposed mesh refinement algorithm has been verified by solving several challenging initial-boundary value problems for evolution equations in 1D. The examples have demonstrated the stability and robustness of the proposed algorithm. The algorithm adapted dynamically to any existing or emerging irregularities in the solution by automatically allocating more grid points to the region where the solution exhibited sharp features and fewer points to the region where the solution was smooth. Thereby, the computational time and memory usage has been reduced significantly, while maintaining an accuracy equivalent to the one obtained using a fine uniform mesh. Next, a direct multiresolution-based approach for solving trajectory optimization problems is developed. The original optimal control problem is transcribed into a nonlinear programming (NLP) problem that is solved using standard NLP codes. The novelty of the proposed approach hinges on the automatic calculation of a suitable, nonuniform grid over which the NLP problem is solved, which tends to increase numerical efficiency and robustness. Control and/or state constraints are handled with ease, and without any additional computational complexity. The proposed algorithm is based on a simple and intuitive method to balance several conflicting objectives, such as accuracy of the solution, convergence, and speed of the computations. The benefits of the proposed algorithm over uniform grid implementations are demonstrated with the help of several nontrivial examples. Furthermore, two sequential multiresolution trajectory optimization algorithms for solving problems with moving targets and/or dynamically changing environments have been developed. For such problems, high accuracy is desirable only in the immediate future, yet the ultimate mission objectives should be accommodated as well. An intelligent trajectory generation for such situations is thus enabled by introducing the idea of multigrid temporal resolution to solve the associated trajectory optimization problem on a non-uniform grid across time that is adapted to: (i) immediate future, and (ii) potential discontinuities in the state and control variables.

Highly accurate analytic formulae for projectile motion subjected to quadratic drag

NASA Astrophysics Data System (ADS)

Turkyilmazoglu, Mustafa

2016-05-01

The classical phenomenon of motion of a projectile fired (thrown) into the horizon through resistive air charging a quadratic drag onto the object is revisited in this paper. No exact solution is known that describes the full physical event under such an exerted resistance force. Finding elegant analytical approximations for the most interesting engineering features of dynamical behavior of the projectile is the principal target. Within this purpose, some analytical explicit expressions are derived that accurately predict the maximum height, its arrival time as well as the flight range of the projectile at the highest ascent. The most significant property of the proposed formulas is that they are not restricted to the initial speed and firing angle of the object, nor to the drag coefficient of the medium. In combination with the available approximations in the literature, it is possible to gain information about the flight and complete the picture of a trajectory with high precision, without having to numerically simulate the full governing equations of motion.

New atom probe approaches to studying segregation in nanocrystalline materials.

PubMed

Samudrala, S K; Felfer, P J; Araullo-Peters, V J; Cao, Y; Liao, X Z; Cairney, J M

2013-09-01

Atom probe is a technique that is highly suited to the study of nanocrystalline materials. It can provide accurate atomic-scale information about the composition of grain boundaries in three dimensions. In this paper we have analysed the microstructure of a nanocrystalline super-duplex stainless steel prepared by high pressure torsion (HPT). Not all of the grain boundaries in this alloy display obvious segregation, making visualisation of the microstructure challenging. In addition, the grain boundaries present in the atom probe data acquired from this alloy have complex shapes that are curved at the scale of the dataset and the interfacial excess varies considerably over the boundaries, making the accurate characterisation of the distribution of solute challenging using existing analysis techniques. In this paper we present two new data treatment methods that allow the visualisation of boundaries with little or no segregation, the delineation of boundaries for further analysis and the quantitative analysis of Gibbsian interfacial excess at boundaries, including the capability of excess mapping. Copyright © 2013 Elsevier B.V. All rights reserved.

Error model of geomagnetic-field measurement and extended Kalman-filter based compensation method

PubMed Central

Ge, Zhilei; Liu, Suyun; Li, Guopeng; Huang, Yan; Wang, Yanni

2017-01-01

The real-time accurate measurement of the geomagnetic-field is the foundation to achieving high-precision geomagnetic navigation. The existing geomagnetic-field measurement models are essentially simplified models that cannot accurately describe the sources of measurement error. This paper, on the basis of systematically analyzing the source of geomagnetic-field measurement error, built a complete measurement model, into which the previously unconsidered geomagnetic daily variation field was introduced. This paper proposed an extended Kalman-filter based compensation method, which allows a large amount of measurement data to be used in estimating parameters to obtain the optimal solution in the sense of statistics. The experiment results showed that the compensated strength of the geomagnetic field remained close to the real value and the measurement error was basically controlled within 5nT. In addition, this compensation method has strong applicability due to its easy data collection and ability to remove the dependence on a high-precision measurement instrument. PMID:28445508

A numerical solution of Duffing's equations including the prediction of jump phenomena

NASA Technical Reports Server (NTRS)

Moyer, E. T., Jr.; Ghasghai-Abdi, E.

1987-01-01

Numerical methodology for the solution of Duffing's differential equation is presented. Algorithms for the prediction of multiple equilibrium solutions and jump phenomena are developed. In addition, a filtering algorithm for producing steady state solutions is presented. The problem of a rigidly clamped circular plate subjected to cosinusoidal pressure loading is solved using the developed algorithms (the plate is assumed to be in the geometrically nonlinear range). The results accurately predict regions of solution multiplicity and jump phenomena.

Application of a data assimilation method via an ensemble Kalman filter to reactive urea hydrolysis transport modeling

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

Juxiu Tong; Bill X. Hu; Hai Huang

2014-03-01

With growing importance of water resources in the world, remediations of anthropogenic contaminations due to reactive solute transport become even more important. A good understanding of reactive rate parameters such as kinetic parameters is the key to accurately predicting reactive solute transport processes and designing corresponding remediation schemes. For modeling reactive solute transport, it is very difficult to estimate chemical reaction rate parameters due to complex processes of chemical reactions and limited available data. To find a method to get the reactive rate parameters for the reactive urea hydrolysis transport modeling and obtain more accurate prediction for the chemical concentrations,more » we developed a data assimilation method based on an ensemble Kalman filter (EnKF) method to calibrate reactive rate parameters for modeling urea hydrolysis transport in a synthetic one-dimensional column at laboratory scale and to update modeling prediction. We applied a constrained EnKF method to pose constraints to the updated reactive rate parameters and the predicted solute concentrations based on their physical meanings after the data assimilation calibration. From the study results we concluded that we could efficiently improve the chemical reactive rate parameters with the data assimilation method via the EnKF, and at the same time we could improve solute concentration prediction. The more data we assimilated, the more accurate the reactive rate parameters and concentration prediction. The filter divergence problem was also solved in this study.« less

Dimension reduction method for SPH equations

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

Tartakovsky, Alexandre M.; Scheibe, Timothy D.

2011-08-26

Smoothed Particle Hydrodynamics model of a complex multiscale processe often results in a system of ODEs with an enormous number of unknowns. Furthermore, a time integration of the SPH equations usually requires time steps that are smaller than the observation time by many orders of magnitude. A direct solution of these ODEs can be extremely expensive. Here we propose a novel dimension reduction method that gives an approximate solution of the SPH ODEs and provides an accurate prediction of the average behavior of the modeled system. The method consists of two main elements. First, effective equationss for evolution of averagemore » variables (e.g. average velocity, concentration and mass of a mineral precipitate) are obtained by averaging the SPH ODEs over the entire computational domain. These effective ODEs contain non-local terms in the form of volume integrals of functions of the SPH variables. Second, a computational closure is used to close the system of the effective equations. The computational closure is achieved via short bursts of the SPH model. The dimension reduction model is used to simulate flow and transport with mixing controlled reactions and mineral precipitation. An SPH model is used model transport at the porescale. Good agreement between direct solutions of the SPH equations and solutions obtained with the dimension reduction method for different boundary conditions confirms the accuracy and computational efficiency of the dimension reduction model. The method significantly accelerates SPH simulations, while providing accurate approximation of the solution and accurate prediction of the average behavior of the system.« less

Accurate determination of aldehydes in amine catalysts or amines by 2,4-dinitrophenylhydrazine derivatization.

PubMed

Barman, Bhajendra N

2014-01-31

Carbonyl compounds, specifically aldehydes, present in amine catalysts or amines are determined by reversed-phase liquid chromatography using ultraviolet detection of their corresponding 2,4-dinitrophenylhydrazones. The primary focus has been to establish optimum conditions for determining aldehydes accurately because these add exposure concerns when the amine catalysts are used to manufacture polyurethane products. Concentrations of aldehydes determined by this method are found to vary with the pH of the aqueous amine solution and the derivatization time, the latter being problematic when the derivatization reaction proceeds slowly and not to completion in neutral and basic media. Accurate determination of aldehydes in amines through derivatization can be carried out at an effective solution pH of about 2 and with derivatization time of 20min. Hydrochloric acid has been used for neutralization of an amine. For complete derivatization, it is essential to protonate all nitrogen atoms in the amine. An approach for the determination of an adequate amount of acid needed for complete derivatization has been described. Several 0.2M buffer solutions varying in pH from 4 to 8 have also been used to make amine solutions for carrying out derivatization of aldehydes. These solutions have effective pHs of 10 or higher and provide much lower aldehyde concentrations compared to their true values. Mechanisms for the formation of 2,4-dinitrophenylhydrazones in both acidic and basic media are discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

The spin-down rate of Swift J1822.3-1606 finally measured: confirmation as magnetar

NASA Astrophysics Data System (ADS)

Kuiper, L.; Hermsen, W.

2011-09-01

Data from monitoring observations of magnetar-candidate Swift J1822.3-1606 with RXTE PCA covering a time span of about 10 weeks (MJD 55758-55826) since its discovery on July 14, 2011 (ATEL #3488; GCN #12159) have been used to construct an accurate phase-coherent timing solution. Barycentered pulse arrival times (ToA's; see ATEL #3493 for the adopted source location) have been obtained by a cross-correlation method with a high-statistics pulse-profile template.

Statistics of Sxy estimates

NASA Technical Reports Server (NTRS)

Freilich, M. H.; Pawka, S. S.

1987-01-01

The statistics of Sxy estimates derived from orthogonal-component measurements are examined. Based on results of Goodman (1957), the probability density function (pdf) for Sxy(f) estimates is derived, and a closed-form solution for arbitrary moments of the distribution is obtained. Characteristic functions are used to derive the exact pdf of Sxy(tot). In practice, a simple Gaussian approximation is found to be highly accurate even for relatively few degrees of freedom. Implications for experiment design are discussed, and a maximum-likelihood estimator for a posterior estimation is outlined.

Fast and accurate implementation of Fourier spectral approximations of nonlocal diffusion operators and its applications

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

Du, Qiang, E-mail: jyanghkbu@gmail.com; Yang, Jiang, E-mail: qd2125@columbia.edu

This work is concerned with the Fourier spectral approximation of various integral differential equations associated with some linear nonlocal diffusion and peridynamic operators under periodic boundary conditions. For radially symmetric kernels, the nonlocal operators under consideration are diagonalizable in the Fourier space so that the main computational challenge is on the accurate and fast evaluation of their eigenvalues or Fourier symbols consisting of possibly singular and highly oscillatory integrals. For a large class of fractional power-like kernels, we propose a new approach based on reformulating the Fourier symbols both as coefficients of a series expansion and solutions of some simplemore » ODE models. We then propose a hybrid algorithm that utilizes both truncated series expansions and high order Runge–Kutta ODE solvers to provide fast evaluation of Fourier symbols in both one and higher dimensional spaces. It is shown that this hybrid algorithm is robust, efficient and accurate. As applications, we combine this hybrid spectral discretization in the spatial variables and the fourth-order exponential time differencing Runge–Kutta for temporal discretization to offer high order approximations of some nonlocal gradient dynamics including nonlocal Allen–Cahn equations, nonlocal Cahn–Hilliard equations, and nonlocal phase-field crystal models. Numerical results show the accuracy and effectiveness of the fully discrete scheme and illustrate some interesting phenomena associated with the nonlocal models.« less

A numerical method for solving systems of linear ordinary differential equations with rapidly oscillating solutions

NASA Technical Reports Server (NTRS)

Bernstein, Ira B.; Brookshaw, Leigh; Fox, Peter A.

1992-01-01

The present numerical method for accurate and efficient solution of systems of linear equations proceeds by numerically developing a set of basis solutions characterized by slowly varying dependent variables. The solutions thus obtained are shown to have a computational overhead largely independent of the small size of the scale length which characterizes the solutions; in many cases, the technique obviates series solutions near singular points, and its known sources of error can be easily controlled without a substantial increase in computational time.

An accurate, fast, and scalable solver for high-frequency wave propagation

NASA Astrophysics Data System (ADS)

Zepeda-Núñez, L.; Taus, M.; Hewett, R.; Demanet, L.

2017-12-01

In many science and engineering applications, solving time-harmonic high-frequency wave propagation problems quickly and accurately is of paramount importance. For example, in geophysics, particularly in oil exploration, such problems can be the forward problem in an iterative process for solving the inverse problem of subsurface inversion. It is important to solve these wave propagation problems accurately in order to efficiently obtain meaningful solutions of the inverse problems: low order forward modeling can hinder convergence. Additionally, due to the volume of data and the iterative nature of most optimization algorithms, the forward problem must be solved many times. Therefore, a fast solver is necessary to make solving the inverse problem feasible. For time-harmonic high-frequency wave propagation, obtaining both speed and accuracy is historically challenging. Recently, there have been many advances in the development of fast solvers for such problems, including methods which have linear complexity with respect to the number of degrees of freedom. While most methods scale optimally only in the context of low-order discretizations and smooth wave speed distributions, the method of polarized traces has been shown to retain optimal scaling for high-order discretizations, such as hybridizable discontinuous Galerkin methods and for highly heterogeneous (and even discontinuous) wave speeds. The resulting fast and accurate solver is consequently highly attractive for geophysical applications. To date, this method relies on a layered domain decomposition together with a preconditioner applied in a sweeping fashion, which has limited straight-forward parallelization. In this work, we introduce a new version of the method of polarized traces which reveals more parallel structure than previous versions while preserving all of its other advantages. We achieve this by further decomposing each layer and applying the preconditioner to these new components separately and in parallel. We demonstrate that this produces an even more effective and parallelizable preconditioner for a single right-hand side. As before, additional speed can be gained by pipelining several right-hand-sides.

Cause and Cure-Deterioration in Accuracy of CFD Simulations with Use of High-Aspect-Ratio Triangular/Tetrahedral Grids

NASA Technical Reports Server (NTRS)

Chang, Sin-Chung; Chang, Chau-Lyan; Venkatachari, Balaji

2017-01-01

In the multi-dimensional space-time conservation element and solution element16 (CESE) method, triangles and tetrahedral mesh elements turn out to be the most natural building blocks for 2D and 3D spatial grids, respectively. As such, the CESE method is naturally compatible with the simplest 2D and 3D unstructured grids and thus can be easily applied to solve problems with complex geometries. However, because (a) accurate solution of a high-Reynolds number flow field near a solid wall requires that the grid intervals along the direction normal to the wall be much finer than those in a direction parallel to the wall and, as such, the use of grid cells with extremely high aspect ratio (103 to 106) may become mandatory, and (b) unlike quadrilateral hexahedral grids, it is well-known that accuracy of gradient computations involving triangular tetrahedral grids tends to deteriorate rapidly as cell aspect ratio increases. As a result, the use of triangular tetrahedral grid cells near a solid wall has long been deemed impractical by CFD researchers. In view of (a) the critical role played by triangular tetrahedral grids in the CESE development, and (b) the importance of accurate resolution of high-Reynolds number flow field near a solid wall, as will be presented in the main paper, a comprehensive and rigorous mathematical framework that clearly identifies the reasons behind the accuracy deterioration as described above has been developed for the 2D case involving triangular cells. By avoiding the pitfalls identified by the 2D framework, and its 3D extension, it has been shown numerically.

Calculating corner singularities by boundary integral equations.

PubMed

Shi, Hualiang; Lu, Ya Yan; Du, Qiang

2017-06-01

Accurate numerical solutions for electromagnetic fields near sharp corners and edges are important for nanophotonics applications that rely on strong near fields to enhance light-matter interactions. For cylindrical structures, the singularity exponents of electromagnetic fields near sharp edges can be solved analytically, but in general the actual fields can only be calculated numerically. In this paper, we use a boundary integral equation method to compute electromagnetic fields near sharp edges, and construct the leading terms in asymptotic expansions based on numerical solutions. Our integral equations are formulated for rescaled unknown functions to avoid unbounded field components, and are discretized with a graded mesh and properly chosen quadrature schemes. The numerically found singularity exponents agree well with the exact values in all the test cases presented here, indicating that the numerical solutions are accurate.

On the accurate long-time solution of the wave equation in exterior domains: Asymptotic expansions and corrected boundary conditions

NASA Technical Reports Server (NTRS)

Hagstrom, Thomas; Hariharan, S. I.; Maccamy, R. C.

1993-01-01

We consider the solution of scattering problems for the wave equation using approximate boundary conditions at artificial boundaries. These conditions are explicitly viewed as approximations to an exact boundary condition satisfied by the solution on the unbounded domain. We study the short and long term behavior of the error. It is provided that, in two space dimensions, no local in time, constant coefficient boundary operator can lead to accurate results uniformly in time for the class of problems we consider. A variable coefficient operator is developed which attains better accuracy (uniformly in time) than is possible with constant coefficient approximations. The theory is illustrated by numerical examples. We also analyze the proposed boundary conditions using energy methods, leading to asymptotically correct error bounds.

Numerical solution of quadratic matrix equations for free vibration analysis of structures

NASA Technical Reports Server (NTRS)

Gupta, K. K.

1975-01-01

This paper is concerned with the efficient and accurate solution of the eigenvalue problem represented by quadratic matrix equations. Such matrix forms are obtained in connection with the free vibration analysis of structures, discretized by finite 'dynamic' elements, resulting in frequency-dependent stiffness and inertia matrices. The paper presents a new numerical solution procedure of the quadratic matrix equations, based on a combined Sturm sequence and inverse iteration technique enabling economical and accurate determination of a few required eigenvalues and associated vectors. An alternative procedure based on a simultaneous iteration procedure is also described when only the first few modes are the usual requirement. The employment of finite dynamic elements in conjunction with the presently developed eigenvalue routines results in a most significant economy in the dynamic analysis of structures.

High-frequency signal and noise estimates of CSR GRACE RL04

NASA Astrophysics Data System (ADS)

Bonin, Jennifer A.; Bettadpur, Srinivas; Tapley, Byron D.

2012-12-01

A sliding window technique is used to create daily-sampled Gravity Recovery and Climate Experiment (GRACE) solutions with the same background processing as the official CSR RL04 monthly series. By estimating over shorter time spans, more frequent solutions are made using uncorrelated data, allowing for higher frequency resolution in addition to daily sampling. Using these data sets, high-frequency GRACE errors are computed using two different techniques: assuming the GRACE high-frequency signal in a quiet area of the ocean is the true error, and computing the variance of differences between multiple high-frequency GRACE series from different centers. While the signal-to-noise ratios prove to be sufficiently high for confidence at annual and lower frequencies, at frequencies above 3 cycles/year the signal-to-noise ratios in the large hydrological basins looked at here are near 1.0. Comparisons with the GLDAS hydrological model and high frequency GRACE series developed at other centers confirm CSR GRACE RL04's poor ability to accurately and reliably measure hydrological signal above 3-9 cycles/year, due to the low power of the large-scale hydrological signal typical at those frequencies compared to the GRACE errors.

Numerical solution of sixth-order boundary-value problems using Legendre wavelet collocation method

NASA Astrophysics Data System (ADS)

Sohaib, Muhammad; Haq, Sirajul; Mukhtar, Safyan; Khan, Imad

2018-03-01

An efficient method is proposed to approximate sixth order boundary value problems. The proposed method is based on Legendre wavelet in which Legendre polynomial is used. The mechanism of the method is to use collocation points that converts the differential equation into a system of algebraic equations. For validation two test problems are discussed. The results obtained from proposed method are quite accurate, also close to exact solution, and other different methods. The proposed method is computationally more effective and leads to more accurate results as compared to other methods from literature.

Approximate Solutions for Flow with a Stretching Boundary due to Partial Slip

PubMed Central

Filobello-Nino, U.; Vazquez-Leal, H.; Sarmiento-Reyes, A.; Benhammouda, B.; Jimenez-Fernandez, V. M.; Pereyra-Diaz, D.; Perez-Sesma, A.; Cervantes-Perez, J.; Huerta-Chua, J.; Sanchez-Orea, J.; Contreras-Hernandez, A. D.

2014-01-01

The homotopy perturbation method (HPM) is coupled with versions of Laplace-Padé and Padé methods to provide an approximate solution to the nonlinear differential equation that describes the behaviour of a flow with a stretching flat boundary due to partial slip. Comparing results between approximate and numerical solutions, we concluded that our results are capable of providing an accurate solution and are extremely efficient. PMID:27433526

Physically-Retrieving Cloud and Thermodynamic Parameters from Ultraspectral IR Measurements

NASA Technical Reports Server (NTRS)

Zhou, Daniel K.; Smith, William L., Sr.; Liu, Xu; Larar, Allen M.; Mango, Stephen A.; Huang, Hung-Lung

2007-01-01

A physical inversion scheme has been developed, dealing with cloudy as well as cloud-free radiance observed with ultraspectral infrared sounders, to simultaneously retrieve surface, atmospheric thermodynamic, and cloud microphysical parameters. A fast radiative transfer model, which applies to the clouded atmosphere, is used for atmospheric profile and cloud parameter retrieval. A one-dimensional (1-d) variational multi-variable inversion solution is used to improve an iterative background state defined by an eigenvector-regression-retrieval. The solution is iterated in order to account for non-linearity in the 1-d variational solution. It is shown that relatively accurate temperature and moisture retrievals can be achieved below optically thin clouds. For optically thick clouds, accurate temperature and moisture profiles down to cloud top level are obtained. For both optically thin and thick cloud situations, the cloud top height can be retrieved with relatively high accuracy (i.e., error < 1 km). NPOESS Airborne Sounder Testbed Interferometer (NAST-I) retrievals from the Atlantic-THORPEX Regional Campaign are compared with coincident observations obtained from dropsondes and the nadir-pointing Cloud Physics Lidar (CPL). This work was motivated by the need to obtain solutions for atmospheric soundings from infrared radiances observed for every individual field of view, regardless of cloud cover, from future ultraspectral geostationary satellite sounding instruments, such as the Geosynchronous Imaging Fourier Transform Spectrometer (GIFTS) and the Hyperspectral Environmental Suite (HES). However, this retrieval approach can also be applied to the ultraspectral sounding instruments to fly on Polar satellites, such as the Infrared Atmospheric Sounding Interferometer (IASI) on the European MetOp satellite, the Cross-track Infrared Sounder (CrIS) on the NPOESS Preparatory Project and the following NPOESS series of satellites.

Modifying PASVART to solve singular nonlinear 2-point boundary problems

NASA Technical Reports Server (NTRS)

Fulton, James P.

1988-01-01

To study the buckling and post-buckling behavior of shells and various other structures, one must solve a nonlinear 2-point boundary problem. Since closed-form analytic solutions for such problems are virtually nonexistent, numerical approximations are inevitable. This makes the availability of accurate and reliable software indispensable. In a series of papers Lentini and Pereyra, expanding on the work of Keller, developed PASVART: an adaptive finite difference solver for nonlinear 2-point boundary problems. While the program does produce extremely accurate solutions with great efficiency, it is hindered by a major limitation. PASVART will only locate isolated solutions of the problem. In buckling problems, the solution set is not unique. It will contain singular or bifurcation points, where different branches of the solution set may intersect. Thus, PASVART is useless precisely when the problem becomes interesting. To resolve this deficiency we propose a modification of PASVART that will enable the user to perform a more complete bifurcation analysis. PASVART would be combined with the Thurston bifurcation solution: as adaptation of Newton's method that was motivated by the work of Koiter 3 are reinterpreted in terms of an iterative computational method by Thurston.

High-Order Hyperbolic Residual-Distribution Schemes on Arbitrary Triangular Grids

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza; Nishikawa, Hiroaki

2015-01-01

In this paper, we construct high-order hyperbolic residual-distribution schemes for general advection-diffusion problems on arbitrary triangular grids. We demonstrate that the second-order accuracy of the hyperbolic schemes can be greatly improved by requiring the scheme to preserve exact quadratic solutions. We also show that the improved second-order scheme can be easily extended to third-order by further requiring the exactness for cubic solutions. We construct these schemes based on the LDA and the SUPG methodology formulated in the framework of the residual-distribution method. For both second- and third-order-schemes, we construct a fully implicit solver by the exact residual Jacobian of the second-order scheme, and demonstrate rapid convergence of 10-15 iterations to reduce the residuals by 10 orders of magnitude. We demonstrate also that these schemes can be constructed based on a separate treatment of the advective and diffusive terms, which paves the way for the construction of hyperbolic residual-distribution schemes for the compressible Navier-Stokes equations. Numerical results show that these schemes produce exceptionally accurate and smooth solution gradients on highly skewed and anisotropic triangular grids, including curved boundary problems, using linear elements. We also present Fourier analysis performed on the constructed linear system and show that an under-relaxation parameter is needed for stabilization of Gauss-Seidel relaxation.

3D Tensorial Elastodynamics for Isotropic Media on Vertically Deformed Meshes

NASA Astrophysics Data System (ADS)

Shragge, J. C.

2017-12-01

Solutions of the 3D elastodynamic wave equation are sometimes required in industrial and academic applications of elastic reverse-time migration (E-RTM) and full waveform inversion (E-FWI) that involve vertically deformed meshes. Examples include incorporating irregular free-surface topography and handling internal boundaries (e.g., water bottom) directly into the computational meshes. In 3D E-RTM and E-FWI applications, the number of forward modeling simulations can number in the tens of thousands (per iteration), which necessitates the development of stable, accurate and efficient 3D elastodynamics solvers. For topographic scenarios, most finite-difference solution approaches use a change-of-variable strategy that has a number of associated computational challenges, including difficulties in handling of the free-surface boundary condition. In this study, I follow a tensorial approach and use a generalized family of analytic transforms to develop a set of analytic equations for 3D elastodynamics that directly incorporates vertical grid deformations. Importantly, this analytic approach allows for the specification of an analytic free-surface boundary condition appropriate for vertically deformed meshes. These equations are both straightforward and efficient to solve using a velocity-stress formulation with finite-difference (MFD) operators implemented on a fully staggered grid. Moreover, I demonstrate that the use of mimetic finite difference (MFD) methods allows stable, accurate, and efficient numerical solutions to be simulated for typical topographic scenarios. Examples demonstrate that high-quality elastic wavefields can be generated for topographic surfaces exhibiting significant topographic relief.

Numerical Issues for Circulation Control Calculations

NASA Technical Reports Server (NTRS)

Swanson, Roy C., Jr.; Rumsey, Christopher L.

2006-01-01

Steady-state and time-accurate two-dimensional solutions of the compressible Reynolds-averaged Navier- Stokes equations are obtained for flow over the Lockheed circulation control (CC) airfoil and the General Aviation CC (GACC) airfoil. Numerical issues in computing circulation control flows such as the effects of grid resolution, boundary and initial conditions, and unsteadiness are addressed. For the Lockheed CC airfoil computed solutions are compared with detailed experimental data, which include velocity and Reynolds stress profiles. Three turbulence models, having either one or two transport equations, are considered. Solutions are obtained on a sequence of meshes, with mesh refinement primarily concentrated on the airfoil circular trailing edge. Several effects related to mesh refinement are identified. For example, sometimes sufficient mesh resolution can exclude nonphysical solutions, which can occur in CC airfoil calculations. Also, sensitivities of the turbulence models with mesh refinement are discussed. In the case of the GACC airfoil the focus is on the difference between steady-state and time-accurate solutions. A specific objective is to determine if there is self-excited vortex shedding from the jet slot lip.

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

NASA Astrophysics Data System (ADS)

Ratcliff, Laura E.; Degomme, A.; Flores-Livas, José A.; Goedecker, Stefan; Genovese, Luigi

2018-03-01

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding or even out of reach if high quality basis sets are used. We present a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms. With this method hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution that is of the same order of magnitude as traditional semilocal-GGA functionals. The method is implemented in a portable open-source library.

Compact high order schemes with gradient-direction derivatives for absorbing boundary conditions

NASA Astrophysics Data System (ADS)

Gordon, Dan; Gordon, Rachel; Turkel, Eli

2015-09-01

We consider several compact high order absorbing boundary conditions (ABCs) for the Helmholtz equation in three dimensions. A technique called "the gradient method" (GM) for ABCs is also introduced and combined with the high order ABCs. GM is based on the principle of using directional derivatives in the direction of the wavefront propagation. The new ABCs are used together with the recently introduced compact sixth order finite difference scheme for variable wave numbers. Experiments on problems with known analytic solutions produced very accurate results, demonstrating the efficacy of the high order schemes, particularly when combined with GM. The new ABCs are then applied to the SEG/EAGE Salt model, showing the advantages of the new schemes.

Nonuniform grid implicit spatial finite difference method for acoustic wave modeling in tilted transversely isotropic media

NASA Astrophysics Data System (ADS)

Chu, Chunlei; Stoffa, Paul L.

2012-01-01

Discrete earth models are commonly represented by uniform structured grids. In order to ensure accurate numerical description of all wave components propagating through these uniform grids, the grid size must be determined by the slowest velocity of the entire model. Consequently, high velocity areas are always oversampled, which inevitably increases the computational cost. A practical solution to this problem is to use nonuniform grids. We propose a nonuniform grid implicit spatial finite difference method which utilizes nonuniform grids to obtain high efficiency and relies on implicit operators to achieve high accuracy. We present a simple way of deriving implicit finite difference operators of arbitrary stencil widths on general nonuniform grids for the first and second derivatives and, as a demonstration example, apply these operators to the pseudo-acoustic wave equation in tilted transversely isotropic (TTI) media. We propose an efficient gridding algorithm that can be used to convert uniformly sampled models onto vertically nonuniform grids. We use a 2D TTI salt model to demonstrate its effectiveness and show that the nonuniform grid implicit spatial finite difference method can produce highly accurate seismic modeling results with enhanced efficiency, compared to uniform grid explicit finite difference implementations.

Assessing the value of different data sets and modeling schemes for flow and transport simulations

NASA Astrophysics Data System (ADS)

Hyndman, D. W.; Dogan, M.; Van Dam, R. L.; Meerschaert, M. M.; Butler, J. J., Jr.; Benson, D. A.

2014-12-01

Accurate modeling of contaminant transport has been hampered by an inability to characterize subsurface flow and transport properties at a sufficiently high resolution. However mathematical extrapolation combined with different measurement methods can provide realistic three-dimensional fields of highly heterogeneous hydraulic conductivity (K). This study demonstrates an approach to evaluate the time, cost, and efficiency of subsurface K characterization. We quantify the value of different data sets at the highly heterogeneous Macro Dispersion Experiment (MADE) Site in Mississippi, which is a flagship test site that has been used for several macro- and small-scale tracer tests that revealed non-Gaussian tracer behavior. Tracer data collected at the site are compared to models that are based on different types and resolution of geophysical and hydrologic data. We present a cost-benefit analysis of several techniques including: 1) flowmeter K data, 2) direct-push K data, 3) ground penetrating radar, and 4) two stochastic methods to generate K fields. This research provides an initial assessment of the level of data necessary to accurately simulate solute transport with the traditional advection dispersion equation; it also provides a basis to design lower cost and more efficient remediation schemes at highly heterogeneous sites.

Recursion equations in predicting band width under gradient elution.

PubMed

Liang, Heng; Liu, Ying

2004-06-18

The evolution of solute zone under gradient elution is a typical problem of non-linear continuity equation since the local diffusion coefficient and local migration velocity of the mass cells of solute zones are the functions of position and time due to space- and time-variable mobile phase composition. In this paper, based on the mesoscopic approaches (Lagrangian description, the continuity theory and the local equilibrium assumption), the evolution of solute zones in space- and time-dependent fields is described by the iterative addition of local probability density of the mass cells of solute zones. Furthermore, on macroscopic levels, the recursion equations have been proposed to simulate zone migration and spreading in reversed-phase high-performance liquid chromatography (RP-HPLC) through directly relating local retention factor and local diffusion coefficient to local mobile phase concentration. This new approach differs entirely from the traditional theories on plate concept with Eulerian description, since band width recursion equation is actually the accumulation of local diffusion coefficients of solute zones to discrete-time slices. Recursion equations and literature equations were used in dealing with same experimental data in RP-HPLC, and the comparison results show that the recursion equations can accurately predict band width under gradient elution.

Computational screening of biomolecular adsorption and self-assembly on nanoscale surfaces.

PubMed

Heinz, Hendrik

2010-05-01

The quantification of binding properties of ions, surfactants, biopolymers, and other macromolecules to nanometer-scale surfaces is often difficult experimentally and a recurring challenge in molecular simulation. A simple and computationally efficient method is introduced to compute quantitatively the energy of adsorption of solute molecules on a given surface. Highly accurate summation of Coulomb energies as well as precise control of temperature and pressure is required to extract the small energy differences in complex environments characterized by a large total energy. The method involves the simulation of four systems, the surface-solute-solvent system, the solute-solvent system, the solvent system, and the surface-solvent system under consideration of equal molecular volumes of each component under NVT conditions using standard molecular dynamics or Monte Carlo algorithms. Particularly in chemically detailed systems including thousands of explicit solvent molecules and specific concentrations of ions and organic solutes, the method takes into account the effect of complex nonbond interactions and rotational isomeric states on the adsorption behavior on surfaces. As a numerical example, the adsorption of a dodecapeptide on the Au {111} and mica {001} surfaces is described in aqueous solution. Copyright 2009 Wiley Periodicals, Inc.

Solute source depletion control of forward and back diffusion through low-permeability zones

NASA Astrophysics Data System (ADS)

Yang, Minjune; Annable, Michael D.; Jawitz, James W.

2016-10-01

Solute diffusive exchange between low-permeability aquitards and high-permeability aquifers acts as a significant mediator of long-term contaminant fate. Aquifer contaminants diffuse into aquitards, but as contaminant sources are depleted, aquifer concentrations decline, triggering back diffusion from aquitards. The dynamics of the contaminant source depletion, or the source strength function, controls the timing of the transition of aquitards from sinks to sources. Here, we experimentally evaluate three archetypical transient source depletion models (step-change, linear, and exponential), and we use novel analytical solutions to accurately account for dynamic aquitard-aquifer diffusive transfer. Laboratory diffusion experiments were conducted using a well-controlled flow chamber to assess solute exchange between sand aquifer and kaolinite aquitard layers. Solute concentration profiles in the aquitard were measured in situ using electrical conductivity. Back diffusion was shown to begin earlier and produce larger mass flux for rapidly depleting sources. The analytical models showed very good correspondence with measured aquifer breakthrough curves and aquitard concentration profiles. The modeling approach links source dissolution and back diffusion, enabling assessment of human exposure risk and calculation of the back diffusion initiation time, as well as the resulting plume persistence.

An extended UTD analysis for the scattering and diffraction from cubic polynomial strips

NASA Technical Reports Server (NTRS)

Constantinides, E. D.; Marhefka, R. J.

1993-01-01

Spline and polynomial type surfaces are commonly used in high frequency modeling of complex structures such as aircraft, ships, reflectors, etc. It is therefore of interest to develop an efficient and accurate solution to describe the scattered fields from such surfaces. An extended Uniform Geometrical Theory of Diffraction (UTD) solution for the scattering and diffraction from perfectly conducting cubic polynomial strips is derived and involves the incomplete Airy integrals as canonical functions. This new solution is universal in nature and can be used to effectively describe the scattered fields from flat, strictly concave or convex, and concave convex boundaries containing edges. The classic UTD solution fails to describe the more complicated field behavior associated with higher order phase catastrophes and therefore a new set of uniform reflection and first-order edge diffraction coefficients is derived. Also, an additional diffraction coefficient associated with a zero-curvature (inflection) point is presented. Higher order effects such as double edge diffraction, creeping waves, and whispering gallery modes are not examined. The extended UTD solution is independent of the scatterer size and also provides useful physical insight into the various scattering and diffraction processes. Its accuracy is confirmed via comparison with some reference moment method results.

Solute source depletion control of forward and back diffusion through low-permeability zones.

PubMed

Yang, Minjune; Annable, Michael D; Jawitz, James W

2016-10-01

Solute diffusive exchange between low-permeability aquitards and high-permeability aquifers acts as a significant mediator of long-term contaminant fate. Aquifer contaminants diffuse into aquitards, but as contaminant sources are depleted, aquifer concentrations decline, triggering back diffusion from aquitards. The dynamics of the contaminant source depletion, or the source strength function, controls the timing of the transition of aquitards from sinks to sources. Here, we experimentally evaluate three archetypical transient source depletion models (step-change, linear, and exponential), and we use novel analytical solutions to accurately account for dynamic aquitard-aquifer diffusive transfer. Laboratory diffusion experiments were conducted using a well-controlled flow chamber to assess solute exchange between sand aquifer and kaolinite aquitard layers. Solute concentration profiles in the aquitard were measured in situ using electrical conductivity. Back diffusion was shown to begin earlier and produce larger mass flux for rapidly depleting sources. The analytical models showed very good correspondence with measured aquifer breakthrough curves and aquitard concentration profiles. The modeling approach links source dissolution and back diffusion, enabling assessment of human exposure risk and calculation of the back diffusion initiation time, as well as the resulting plume persistence. Copyright © 2016 Elsevier B.V. All rights reserved.

Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures.

PubMed

Cochrane, T T; Cochrane, T A

2016-01-01

To demonstrate that the authors' new "aqueous solution vs pure water" equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. The authors experimented with their new equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of "free" water molecules per unit volume of solution, "Nf," and (c) the "t" factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate Nf was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors' equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. The provisional equations formulated to calculate Nf, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of Nf using recorded relative density data at 20 °C. They were subsequently used to estimate Nf values at temperatures up to and excess of body temperatures. Those values, together with t values at temperatures up to and in excess of body temperatures recorded in the literature, were substituted in the authors' equation for the provisional calculation of osmotic potentials. The calculations indicated that solution temperatures and solute concentrations have a marked effect on osmotic potentials. Following work to measure the relative densities of aqueous solutions for the calculation of Nf values and the determination of definitive t values up to and beyond bodily temperatures, the authors' equation would enable the accurate estimations of the osmotic potentials of wide concentrations of aqueous solutions of inorganic and organic solutes over the temperature range. The study illustrates that not only solute concentrations but also temperatures have a marked effect on osmotic potentials, an observation of medical and biological significance.

Gravity model improvement using GEOS 3 /GEM 9 and 10/. [and Seasat altimetry data

NASA Technical Reports Server (NTRS)

Lerch, F. J.; Wagner, C. A.; Klosko, S. M.; Laubscher, R. E.

1979-01-01

Although errors in previous gravity models have produced large uncertainties in the orbital position of GEOS 3, significant improvement has been obtained with new geopotential solutions, Goddard Earth Model (GEM) 9 and 10. The GEM 9 and 10 solutions for the potential coefficients and station coordinates are presented along with a discussion of the new techniques employed. Also presented and discussed are solutions for three fundamental geodetic reference parameters, viz. the mean radius of the earth, the gravitational constant, and mean equatorial gravity. Evaluation of the gravity field is examined together with evaluation of GEM 9 and 10 for orbit determination accuracy. The major objectives of GEM 9 and 10 are achieved. GEOS 3 orbital accuracies from these models are about 1 m in their radial components for 5-day arc lengths. Both models yield significantly improved results over GEM solutions when compared to surface gravimetry, Skylab and GEOS 3 altimetry, and highly accurate BE-C (Beacon Explorer-C) laser ranges. The new values of the parameters discussed are given.

Gas chromatographic quantitation of underivatized amines in the determination of their octanol-0.1 M sodium hydroxide partition coefficients by the shake-flask method.

PubMed

Grunewald, G L; Pleiss, M A; Gatchell, C L; Pazhenchevsky, R; Rafferty, M F

1984-06-01

The use of gas chromatography (GC) for the determination of 0.1 M sodium hydroxide-octanol partition coefficients (log P) for a wide variety of ethylamines is demonstrated. The conventional shake-flask procedure (SFP) is utilized, with the addition of an internal reference, which is cleanly separated from the desired solute and solvents on a 10% Apiezon L, 2% potassium hydroxide on 80-100 mesh Chromosorb W AW column. The partitioned solute is extracted from the aqueous phase with chloroform and analyzed by GC. The method provides an accurate and highly reproducible means of determining log P values, as demonstrated by the low relative standard errors. The technique is both rapid and extremely versatile. The use of the internal standard method of analysis introduces consistency, since variables like the exact weight of solute are not necessary (unlike the traditional SFP) and the volume of sample injected is not critical. The technique is readily accessible to microgram quantities of solutes, making it ideal for a wide range of volatile, amine-bearing compounds.

Verification of cardiac mechanics software: benchmark problems and solutions for testing active and passive material behaviour.

PubMed

Land, Sander; Gurev, Viatcheslav; Arens, Sander; Augustin, Christoph M; Baron, Lukas; Blake, Robert; Bradley, Chris; Castro, Sebastian; Crozier, Andrew; Favino, Marco; Fastl, Thomas E; Fritz, Thomas; Gao, Hao; Gizzi, Alessio; Griffith, Boyce E; Hurtado, Daniel E; Krause, Rolf; Luo, Xiaoyu; Nash, Martyn P; Pezzuto, Simone; Plank, Gernot; Rossi, Simone; Ruprecht, Daniel; Seemann, Gunnar; Smith, Nicolas P; Sundnes, Joakim; Rice, J Jeremy; Trayanova, Natalia; Wang, Dafang; Jenny Wang, Zhinuo; Niederer, Steven A

2015-12-08

Models of cardiac mechanics are increasingly used to investigate cardiac physiology. These models are characterized by a high level of complexity, including the particular anisotropic material properties of biological tissue and the actively contracting material. A large number of independent simulation codes have been developed, but a consistent way of verifying the accuracy and replicability of simulations is lacking. To aid in the verification of current and future cardiac mechanics solvers, this study provides three benchmark problems for cardiac mechanics. These benchmark problems test the ability to accurately simulate pressure-type forces that depend on the deformed objects geometry, anisotropic and spatially varying material properties similar to those seen in the left ventricle and active contractile forces. The benchmark was solved by 11 different groups to generate consensus solutions, with typical differences in higher-resolution solutions at approximately 0.5%, and consistent results between linear, quadratic and cubic finite elements as well as different approaches to simulating incompressible materials. Online tools and solutions are made available to allow these tests to be effectively used in verification of future cardiac mechanics software.

A pertinent approach to solve nonlinear fuzzy integro-differential equations.

PubMed

Narayanamoorthy, S; Sathiyapriya, S P

2016-01-01

Fuzzy integro-differential equations is one of the important parts of fuzzy analysis theory that holds theoretical as well as applicable values in analytical dynamics and so an appropriate computational algorithm to solve them is in essence. In this article, we use parametric forms of fuzzy numbers and suggest an applicable approach for solving nonlinear fuzzy integro-differential equations using homotopy perturbation method. A clear and detailed description of the proposed method is provided. Our main objective is to illustrate that the construction of appropriate convex homotopy in a proper way leads to highly accurate solutions with less computational work. The efficiency of the approximation technique is expressed via stability and convergence analysis so as to guarantee the efficiency and performance of the methodology. Numerical examples are demonstrated to verify the convergence and it reveals the validity of the presented numerical technique. Numerical results are tabulated and examined by comparing the obtained approximate solutions with the known exact solutions. Graphical representations of the exact and acquired approximate fuzzy solutions clarify the accuracy of the approach.

Numerical analysis of the asymptotic two-point boundary value solution for N-body trajectories.

NASA Technical Reports Server (NTRS)

Lancaster, J. E.; Allemann, R. A.

1972-01-01

Previously published asymptotic solutions for lunar and interplanetary trajectories have been modified and combined to formulate a general analytical boundary value solution applicable to a broad class of trajectory problems. In addition, the earlier first-order solutions have been extended to second-order to determine if improved accuracy is possible. Comparisons between the asymptotic solution and numerical integration for several lunar and interplanetary trajectories show that the asymptotic solution is generally quite accurate. Also, since no iterations are required, a solution to the boundary value problem is obtained in a fraction of the time required for numerically integrated solutions.

Experimental Validation of a Coupled Fluid-Multibody Dynamics Model for Tanker Trucks

DTIC Science & Technology

2007-11-08

order to accurately predict the dynamic response of tanker trucks, the model must accurately account for the following effects : • Incompressible...computational code which uses a time- accurate explicit solution procedure is used to solve both the solid and fluid equations of motion. Many commercial...position vector, τ is the deviatoric stress tensor, D is the rate of deformation tensor, f r is the body force vector, r is the artificial

A cable-driven parallel manipulator with force sensing capabilities for high-accuracy tissue endomicroscopy.

PubMed

Miyashita, Kiyoteru; Oude Vrielink, Timo; Mylonas, George

2018-05-01

Endomicroscopy (EM) provides high resolution, non-invasive histological tissue information and can be used for scanning of large areas of tissue to assess cancerous and pre-cancerous lesions and their margins. However, current robotic solutions do not provide the accuracy and force sensitivity required to perform safe and accurate tissue scanning. A new surgical instrument has been developed that uses a cable-driven parallel mechanism (CPDM) to manipulate an EM probe. End-effector forces are determined by measuring the tensions in each cable. As a result, the instrument allows to accurately apply a contact force on a tissue, while at the same time offering high resolution and highly repeatable probe movement. 0.2 and 0.6 N force sensitivities were found for 1 and 2 DoF image acquisition methods, respectively. A back-stepping technique can be used when a higher force sensitivity is required for the acquisition of high quality tissue images. This method was successful in acquiring images on ex vivo liver tissue. The proposed approach offers high force sensitivity and precise control, which is essential for robotic EM. The technical benefits of the current system can also be used for other surgical robotic applications, including safe autonomous control, haptic feedback and palpation.

Combination of structured illumination and single molecule localization microscopy in one setup

NASA Astrophysics Data System (ADS)

Rossberger, Sabrina; Best, Gerrit; Baddeley, David; Heintzmann, Rainer; Birk, Udo; Dithmar, Stefan; Cremer, Christoph

2013-09-01

Understanding the positional and structural aspects of biological nanostructures simultaneously is as much a challenge as a desideratum. In recent years, highly accurate (20 nm) positional information of optically isolated targets down to the nanometer range has been obtained using single molecule localization microscopy (SMLM), while highly resolved (100 nm) spatial information has been achieved using structured illumination microscopy (SIM). In this paper, we present a high-resolution fluorescence microscope setup which combines the advantages of SMLM with SIM in order to provide high-precision localization and structural information in a single setup. Furthermore, the combination of the wide-field SIM image with the SMLM data allows us to identify artifacts produced during the visualization process of SMLM data, and potentially also during the reconstruction process of SIM images. We describe the SMLM-SIM combo and software, and apply the instrument in a first proof-of-principle to the same region of H3K293 cells to achieve SIM images with high structural resolution (in the 100 nm range) in overlay with the highly accurate position information of localized single fluorophores. Thus, with its robust control software, efficient switching between the SMLM and SIM mode, fully automated and user-friendly acquisition and evaluation software, the SMLM-SIM combo is superior over existing solutions.

Technical Report: Unmanned Helicopter Solution for Survey-Grade Lidar and Hyperspectral Mapping

NASA Astrophysics Data System (ADS)

Kaňuk, Ján; Gallay, Michal; Eck, Christoph; Zgraggen, Carlo; Dvorný, Eduard

2018-05-01

Recent development of light-weight unmanned airborne vehicles (UAV) and miniaturization of sensors provide new possibilities for remote sensing and high-resolution mapping. Mini-UAV platforms are emerging, but powerful UAV platforms of higher payload capacity are required to carry the sensors for survey-grade mapping. In this paper, we demonstrate a technological solution and application of two different payloads for highly accurate and detailed mapping. The unmanned airborne system (UAS) comprises a Scout B1-100 autonomously operating UAV helicopter powered by a gasoline two-stroke engine with maximum take-off weight of 75 kg. The UAV allows for integrating of up to 18 kg of a customized payload. Our technological solution comprises two types of payload completely independent of the platform. The first payload contains a VUX-1 laser scanner (Riegl, Austria) and a Sony A6000 E-Mount photo camera. The second payload integrates a hyperspectral push-broom scanner AISA Kestrel 10 (Specim, Finland). The two payloads need to be alternated if mapping with both is required. Both payloads include an inertial navigation system xNAV550 (Oxford Technical Solutions Ltd., United Kingdom), a separate data link, and a power supply unit. Such a constellation allowed for achieving high accuracy of the flight line post-processing in two test missions. The standard deviation was 0.02 m (XY) and 0.025 m (Z), respectively. The intended application of the UAS was for high-resolution mapping and monitoring of landscape dynamics (landslides, erosion, flooding, or crops growth). The legal regulations for such UAV applications in Switzerland and Slovakia are also discussed.

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

NASA Astrophysics Data System (ADS)

Schran, Christoph; Uhl, Felix; Behler, Jörg; Marx, Dominik

2018-03-01

The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the interactions. We show that this challenge can be met by using a combination of an effective pair potential for the He-He interactions and a flexible high-dimensional neural network potential (NNP) for describing the complex interaction between helium and the solute in a pairwise additive manner. This approach yields an excellent agreement with a mean absolute deviation as small as 0.04 kJ mol-1 for the interaction energy between helium and both hydronium and Zundel cations compared with coupled cluster reference calculations with an energetically converged basis set. The construction and improvement of the potential can be performed in a highly automated way, which opens the door for applications to a variety of reactive molecules to study the effect of solvation on the solute as well as the solute-induced structuring of the solvent. Furthermore, we show that this NNP approach yields very convincing agreement with the coupled cluster reference for properties like many-body spatial and radial distribution functions. This holds for the microsolvation of the protonated water monomer and dimer by a few helium atoms up to their solvation in bulk helium as obtained from path integral simulations at about 1 K.

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium.

PubMed

Schran, Christoph; Uhl, Felix; Behler, Jörg; Marx, Dominik

2018-03-14

The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the interactions. We show that this challenge can be met by using a combination of an effective pair potential for the He-He interactions and a flexible high-dimensional neural network potential (NNP) for describing the complex interaction between helium and the solute in a pairwise additive manner. This approach yields an excellent agreement with a mean absolute deviation as small as 0.04 kJ mol -1 for the interaction energy between helium and both hydronium and Zundel cations compared with coupled cluster reference calculations with an energetically converged basis set. The construction and improvement of the potential can be performed in a highly automated way, which opens the door for applications to a variety of reactive molecules to study the effect of solvation on the solute as well as the solute-induced structuring of the solvent. Furthermore, we show that this NNP approach yields very convincing agreement with the coupled cluster reference for properties like many-body spatial and radial distribution functions. This holds for the microsolvation of the protonated water monomer and dimer by a few helium atoms up to their solvation in bulk helium as obtained from path integral simulations at about 1 K.

Validation of a multi-layer Green's function code for ion beam transport

NASA Astrophysics Data System (ADS)

Walker, Steven; Tweed, John; Tripathi, Ram; Badavi, Francis F.; Miller, Jack; Zeitlin, Cary; Heilbronn, Lawrence

To meet the challenge of future deep space programs, an accurate and efficient engineering code for analyzing the shielding requirements against high-energy galactic heavy radiations is needed. In consequence, a new version of the HZETRN code capable of simulating high charge and energy (HZE) ions with either laboratory or space boundary conditions is currently under development. The new code, GRNTRN, is based on a Green's function approach to the solution of Boltzmann's transport equation and like its predecessor is deterministic in nature. The computational model consists of the lowest order asymptotic approximation followed by a Neumann series expansion with non-perturbative corrections. The physical description includes energy loss with straggling, nuclear attenuation, nuclear fragmentation with energy dispersion and down shift. Code validation in the laboratory environment is addressed by showing that GRNTRN accurately predicts energy loss spectra as measured by solid-state detectors in ion beam experiments with multi-layer targets. In order to validate the code with space boundary conditions, measured particle fluences are propagated through several thicknesses of shielding using both GRNTRN and the current version of HZETRN. The excellent agreement obtained indicates that GRNTRN accurately models the propagation of HZE ions in the space environment as well as in laboratory settings and also provides verification of the HZETRN propagator.

A second-order accurate finite volume scheme with the discrete maximum principle for solving Richards’ equation on unstructured meshes

DOE PAGES

Svyatsky, Daniil; Lipnikov, Konstantin

2017-03-18

Richards’s equation describes steady-state or transient flow in a variably saturated medium. For a medium having multiple layers of soils that are not aligned with coordinate axes, a mesh fitted to these layers is no longer orthogonal and the classical two-point flux approximation finite volume scheme is no longer accurate. Here, we propose new second-order accurate nonlinear finite volume (NFV) schemes for the head and pressure formulations of Richards’ equation. We prove that the discrete maximum principles hold for both formulations at steady-state which mimics similar properties of the continuum solution. The second-order accuracy is achieved using high-order upwind algorithmsmore » for the relative permeability. Numerical simulations of water infiltration into a dry soil show significant advantage of the second-order NFV schemes over the first-order NFV schemes even on coarse meshes. Since explicit calculation of the Jacobian matrix becomes prohibitively expensive for high-order schemes due to build-in reconstruction and slope limiting algorithms, we study numerically the preconditioning strategy introduced recently in Lipnikov et al. (2016) that uses a stable approximation of the continuum Jacobian. Lastly, numerical simulations show that the new preconditioner reduces computational cost up to 2–3 times in comparison with the conventional preconditioners.« less

A second-order accurate finite volume scheme with the discrete maximum principle for solving Richards’ equation on unstructured meshes

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

Svyatsky, Daniil; Lipnikov, Konstantin

Richards’s equation describes steady-state or transient flow in a variably saturated medium. For a medium having multiple layers of soils that are not aligned with coordinate axes, a mesh fitted to these layers is no longer orthogonal and the classical two-point flux approximation finite volume scheme is no longer accurate. Here, we propose new second-order accurate nonlinear finite volume (NFV) schemes for the head and pressure formulations of Richards’ equation. We prove that the discrete maximum principles hold for both formulations at steady-state which mimics similar properties of the continuum solution. The second-order accuracy is achieved using high-order upwind algorithmsmore » for the relative permeability. Numerical simulations of water infiltration into a dry soil show significant advantage of the second-order NFV schemes over the first-order NFV schemes even on coarse meshes. Since explicit calculation of the Jacobian matrix becomes prohibitively expensive for high-order schemes due to build-in reconstruction and slope limiting algorithms, we study numerically the preconditioning strategy introduced recently in Lipnikov et al. (2016) that uses a stable approximation of the continuum Jacobian. Lastly, numerical simulations show that the new preconditioner reduces computational cost up to 2–3 times in comparison with the conventional preconditioners.« less

hp-Adaptive time integration based on the BDF for viscous flows

NASA Astrophysics Data System (ADS)

Hay, A.; Etienne, S.; Pelletier, D.; Garon, A.

2015-06-01

This paper presents a procedure based on the Backward Differentiation Formulas of order 1 to 5 to obtain efficient time integration of the incompressible Navier-Stokes equations. The adaptive algorithm performs both stepsize and order selections to control respectively the solution accuracy and the computational efficiency of the time integration process. The stepsize selection (h-adaptivity) is based on a local error estimate and an error controller to guarantee that the numerical solution accuracy is within a user prescribed tolerance. The order selection (p-adaptivity) relies on the idea that low-accuracy solutions can be computed efficiently by low order time integrators while accurate solutions require high order time integrators to keep computational time low. The selection is based on a stability test that detects growing numerical noise and deems a method of order p stable if there is no method of lower order that delivers the same solution accuracy for a larger stepsize. Hence, it guarantees both that (1) the used method of integration operates inside of its stability region and (2) the time integration procedure is computationally efficient. The proposed time integration procedure also features a time-step rejection and quarantine mechanisms, a modified Newton method with a predictor and dense output techniques to compute solution at off-step points.

A texture-based framework for improving CFD data visualization in a virtual environment

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

Bivins, Gerrick O'Ron

2005-01-01

In the field of computational fluid dynamics (CFD) accurate representations of fluid phenomena can be simulated hut require large amounts of data to represent the flow domain. Most datasets generated from a CFD simulation can be coarse, ~10,000 nodes or cells, or very fine with node counts on the order of 1,000,000. A typical dataset solution can also contain multiple solutions for each node, pertaining to various properties of the flow at a particular node. Scalar properties such as density, temperature, pressure, and velocity magnitude are properties that are typically calculated and stored in a dataset solution. Solutions are notmore » limited to just scalar properties. Vector quantities, such as velocity, are also often calculated and stored for a CFD simulation. Accessing all of this data efficiently during runtime is a key problem for visualization in an interactive application. Understanding simulation solutions requires a post-processing tool to convert the data into something more meaningful. Ideally, the application would present an interactive visual representation of the numerical data for any dataset that was simulated while maintaining the accuracy of the calculated solution. Most CFD applications currently sacrifice interactivity for accuracy, yielding highly detailed flow descriptions hut limiting interaction for investigating the field.« less

A texture-based frameowrk for improving CFD data visualization in a virtual environment

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

Bivins, Gerrick O'Ron

2005-01-01

In the field of computational fluid dynamics (CFD) accurate representations of fluid phenomena can be simulated but require large amounts of data to represent the flow domain. Most datasets generated from a CFD simulation can be coarse, ~ 10,000 nodes or cells, or very fine with node counts on the order of 1,000,000. A typical dataset solution can also contain multiple solutions for each node, pertaining to various properties of the flow at a particular node. Scalar properties such as density, temperature, pressure, and velocity magnitude are properties that are typically calculated and stored in a dataset solution. Solutions aremore » not limited to just scalar properties. Vector quantities, such as velocity, are also often calculated and stored for a CFD simulation. Accessing all of this data efficiently during runtime is a key problem for visualization in an interactive application. Understanding simulation solutions requires a post-processing tool to convert the data into something more meaningful. Ideally, the application would present an interactive visual representation of the numerical data for any dataset that was simulated while maintaining the accuracy of the calculated solution. Most CFD applications currently sacrifice interactivity for accuracy, yielding highly detailed flow descriptions but limiting interaction for investigating the field.« less

Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs

NASA Astrophysics Data System (ADS)

Nitschke, Naomi; Atkovska, Kalina; Hub, Jochen S.

2016-09-01

Molecular dynamics simulations are capable of predicting the permeability of lipid membranes for drug-like solutes, but the calculations have remained prohibitively expensive for high-throughput studies. Here, we analyze simple measures for accelerating potential of mean force (PMF) calculations of membrane permeation, namely, (i) using smaller simulation systems, (ii) simulating multiple solutes per system, and (iii) using shorter cutoffs for the Lennard-Jones interactions. We find that PMFs for membrane permeation are remarkably robust against alterations of such parameters, suggesting that accurate PMF calculations are possible at strongly reduced computational cost. In addition, we evaluated the influence of the definition of the membrane center of mass (COM), used to define the transmembrane reaction coordinate. Membrane-COM definitions based on all lipid atoms lead to artifacts due to undulations and, consequently, to PMFs dependent on membrane size. In contrast, COM definitions based on a cylinder around the solute lead to size-independent PMFs, down to systems of only 16 lipids per monolayer. In summary, compared to popular setups that simulate a single solute in a membrane of 128 lipids with a Lennard-Jones cutoff of 1.2 nm, the measures applied here yield a speedup in sampling by factor of ˜40, without reducing the accuracy of the calculated PMF.

Influence of dissolved organic matter and manganese oxides on metal speciation in soil solution: A modelling approach.

PubMed

Schneider, Arnaud R; Ponthieu, Marie; Cancès, Benjamin; Conreux, Alexandra; Morvan, Xavier; Gommeaux, Maxime; Marin, Béatrice; Benedetti, Marc F

2016-06-01

Trace element (TE) speciation modelling in soil solution is controlled by the assumptions made about the soil solution composition. To evaluate this influence, different assumptions using Visual MINTEQ were tested and compared to measurements of free TE concentrations. The soil column Donnan membrane technique (SC-DMT) was used to estimate the free TE (Cd, Cu, Ni, Pb and Zn) concentrations in six acidic soil solutions. A batch technique using DAX-8 resin was used to fractionate the dissolved organic matter (DOM) into four fractions: humic acids (HA), fulvic acids (FA), hydrophilic acids (Hy) and hydrophobic neutral organic matter (HON). To model TE speciation, particular attention was focused on the hydrous manganese oxides (HMO) and the Hy fraction, ligands not considered in most of the TE speciation modelling studies in soil solution. In this work, the model predictions of free ion activities agree with the experimental results. The knowledge of the FA fraction seems to be very useful, especially in the case of high DOM content, for more accurately representing experimental data. Finally, the role of the manganese oxides and of the Hy fraction on TE speciation was identified and, depending on the physicochemical conditions of the soil solution, should be considered in future studies. Copyright © 2016 Elsevier Ltd. All rights reserved.

Forecasting Plant Productivity and Health Using Diffuse-to-Global Irradiance Ratios Extracted from the OMI Aerosol Product

NASA Technical Reports Server (NTRS)

Knowlton, Kelly; Andrews, Jane C.; Ryan, Robert E.

2007-01-01

Atmospheric aerosols are a major contributor to diffuse irradiance. This Candidate Solution suggests using the OMI (Ozone Monitoring Instrument) aerosol product as input into a radiative transfer model, which would calculate the ratio of diffuse to global irradiance at the Earth s surface. This ratio can significantly influence the rate of photosynthesis in plants; increasing the ratio of diffuse to global irradiance can accelerate photosynthesis, resulting in greater plant productivity. Accurate values of this ratio could be useful in predicting crop productivity, thereby improving forecasts of regional food resources. However, disagreements exist between diffuse-to-global irradiance values measured by different satellites and ground sensors. OMI, with its unique combination of spectral bands, high resolution, and daily global coverage, may be able to provide more accurate aerosol measurements than other comparable sensors.

Better Aircraft Positioning for Airborne Gravimetry: Results from GRAV-D's "Kinematic GPS Challenge" Issued to the GPS Community

NASA Astrophysics Data System (ADS)

Diehl, T. M.; Mader, G. L.; Preaux, S. A.; Weil, C.

2011-12-01

The National Geodetic Survey's (NGS's) Gravity for the Redefinition of the American Vertical Datum (GRAV-D) program plans to collect airborne gravity data across the entire U.S. and its holdings over the next decade. The goal is to build a geoid accurate to 1-2 cm, for which the airborne gravity data is key. The first phase is underway, with > 13% of data collection already completed across the U.S. To achieve the best airborne gravity data accuracy possible, the GPS position solutions must provide not just accurate positions, but also accurate velocities and accelerations to be used in calculating the gravity corrections. However, to our knowledge, no comparison has been done of available kinematic GPS processing techniques as they pertain to producing accurate airborne gravity results. So, in Fall 2010, NGS issued the "Kinematic GPS Challenge" to the GPS processing community, soliciting position solutions for GPS data of two GRAV-D airborne gravity flights done in Louisiana in 2008. Of the four lines on these two flights, one of the lines on the first flight was noisy (due to excessive turbulence) and was reflown on the second flight. These two flights of data allow the Challenge results to be tested on both good-quality and noisy data, as well as to be compared for repeatability along the reflown line, the assumption being that the solution producing the best fit between the reflown gravity data is the best. Fifteen position results from nine contributors were submitted from the GPS community for each of the two flights. We will present the results of the Kinematic GPS Challenge in an anonymous manner, to provide information to the airborne gravity community while protecting the identities of the GPS contributors while they incorporate the results into their research projects. Initial analyses show that the submitted position solutions are somewhat different, usually by +/- 0.25 m or less in X, Y, and Z. The shape and structure of these differences indicate significant differences in the derived velocities and accelerations. Those differences are easily identifiable in the gravity anomalies calculated with those solutions. Several gravity solutions computed produce differences from the ensemble average of 2-3 mGal in places, though most were within +/- 1 mGal. An additional comparison was done with the current preferred NGS GPS+IMU solution (a loosely-coupled differential GPS+IMU solution from commercial software) versus the Challenge GPS-only solutions. The loosely coupled solution fared better in the noisy flight than the GPS only, but there was less significant difference in the calm weather flight. Our presentation will provide a comprehensive analysis of the Challenge results.

SLTCAP: A Simple Method for Calculating the Number of Ions Needed for MD Simulation.

PubMed

Schmit, Jeremy D; Kariyawasam, Nilusha L; Needham, Vince; Smith, Paul E

2018-04-10

An accurate depiction of electrostatic interactions in molecular dynamics requires the correct number of ions in the simulation box to capture screening effects. However, the number of ions that should be added to the box is seldom given by the bulk salt concentration because a charged biomolecule solute will perturb the local solvent environment. We present a simple method for calculating the number of ions that requires only the total solute charge, solvent volume, and bulk salt concentration as inputs. We show that the most commonly used method for adding salt to a simulation results in an effective salt concentration that is too high. These findings are confirmed using simulations of lysozyme. We have established a web server where these calculations can be readily performed to aid simulation setup.

Simulation of Benchmark Cases with the Terminal Area Simulation System (TASS)

NASA Technical Reports Server (NTRS)

Ahmad, Nash'at; Proctor, Fred

2011-01-01

The hydrodynamic core of the Terminal Area Simulation System (TASS) is evaluated against different benchmark cases. In the absence of closed form solutions for the equations governing atmospheric flows, the models are usually evaluated against idealized test cases. Over the years, various authors have suggested a suite of these idealized cases which have become standards for testing and evaluating the dynamics and thermodynamics of atmospheric flow models. In this paper, simulations of three such cases are described. In addition, the TASS model is evaluated against a test case that uses an exact solution of the Navier-Stokes equations. The TASS results are compared against previously reported simulations of these banchmark cases in the literature. It is demonstrated that the TASS model is highly accurate, stable and robust.

Optimal control of a variable spin speed CMG system for space vehicles. [Control Moment Gyros

NASA Technical Reports Server (NTRS)

Liu, T. C.; Chubb, W. B.; Seltzer, S. M.; Thompson, Z.

1973-01-01

Many future NASA programs require very high accurate pointing stability. These pointing requirements are well beyond anything attempted to date. This paper suggests a control system which has the capability of meeting these requirements. An optimal control law for the suggested system is specified. However, since no direct method of solution is known for this complicated system, a computation technique using successive approximations is used to develop the required solution. The method of calculus of variations is applied for estimating the changes of index of performance as well as those constraints of inequality of state variables and terminal conditions. Thus, an algorithm is obtained by the steepest descent method and/or conjugate gradient method. Numerical examples are given to show the optimal controls.

Determination of Betaine in Jujube by Capillary Electrophoresis

NASA Astrophysics Data System (ADS)

Han, Likun; Liu, Haixing; Peng, Xuewei

2017-12-01

This paper presents the determination of betaine content in jujube by high performance capillary electrophoresis (HPCE) method. The borax solution was chosen as buffer solution, and its concentration was 40 mmol at a constant voltage of 20kV and injecting pressure time of 10s at 14°C. Linearity was kept in the concent ration range of 0.0113∼1.45mg of betaine with correlation coefficient of 0.9. The content of betaine in jujube was 85.91 mg/g (RSD = 16.6%) (n = 6). The recovery of betaine in jujube sample was in the range of 86.2% - 116.6% (n=3). This method is specific, simple and rapid and accurate, which is suitable for the detection of the content of betaine in jujube.

Determination of Betaine in Lycii Cortex by Capillary Electrophoresis

NASA Astrophysics Data System (ADS)

Peng, Xuewei; Liu, Haixing

2017-12-01

This paper presents the determination of betaine content in Lycii Cortex by high performance capillary electrophoresis (HPCE) method. The borax solution was chosen as buffer solution, and its concentration was 40 mmol at a constant voltage of 20kV and injecting pressure time of 10s at 14°C. Linearity was kept in the concent ration range of 0.0113∼1.45mg of betaine with correlation coefficient of 0.9. The content of betaine in Lycii Cortex was 61.9 mg/g (RSD = 13.4%) (n = 7). The recovery was in the range of 86.6% - 118.1% (n=4). This method is specific, simple and rapid and accurate, which is suitable for the detection of the content of betaine in Lycii Cortex.

Simulation of Benchmark Cases with the Terminal Area Simulation System (TASS)

NASA Technical Reports Server (NTRS)

Ahmad, Nashat N.; Proctor, Fred H.

2011-01-01

The hydrodynamic core of the Terminal Area Simulation System (TASS) is evaluated against different benchmark cases. In the absence of closed form solutions for the equations governing atmospheric flows, the models are usually evaluated against idealized test cases. Over the years, various authors have suggested a suite of these idealized cases which have become standards for testing and evaluating the dynamics and thermodynamics of atmospheric flow models. In this paper, simulations of three such cases are described. In addition, the TASS model is evaluated against a test case that uses an exact solution of the Navier-Stokes equations. The TASS results are compared against previously reported simulations of these benchmark cases in the literature. It is demonstrated that the TASS model is highly accurate, stable and robust.

Neural Network for Positioning Space Station Solar Arrays

NASA Technical Reports Server (NTRS)

Graham, Ronald E.; Lin, Paul P.

1994-01-01

As a shuttle approaches the Space Station Freedom for a rendezvous, the shuttle's reaction control jet firings pose a risk of excessive plume impingement loads on Freedom solar arrays. The current solution to this problem, in which the arrays are locked in a feathered position prior to the approach, may be neither accurate nor robust, and is also expensive. An alternative solution is proposed here: the active control of Freedom's beta gimbals during the approach, positioning the arrays dynamically in such a way that they remain feathered relative to the shuttle jet most likely to cause an impingement load. An artificial neural network is proposed as a means of determining the gimbal angles that would drive plume angle of attack to zero. Such a network would be both accurate and robust, and could be less expensive to implement than the current solution. A network was trained via backpropagation, and results, which compare favorably to the current solution as well as to some other alternatives, are presented. Other training options are currently being evaluated.

Scaling laws and accurate small-amplitude stationary solution for the motion of a planar vortex filament in the Cartesian form of the local induction approximation.

PubMed

Van Gorder, Robert A

2013-04-01

We provide a formulation of the local induction approximation (LIA) for the motion of a vortex filament in the Cartesian reference frame (the extrinsic coordinate system) which allows for scaling of the reference coordinate. For general monotone scalings of the reference coordinate, we derive an equation for the planar solution to the derivative nonlinear Schrödinger equation governing the LIA. We proceed to solve this equation perturbatively in small amplitude through an application of multiple-scales analysis, which allows for accurate computation of the period of the planar vortex filament. The perturbation result is shown to agree strongly with numerical simulations, and we also relate this solution back to the solution obtained in the arclength reference frame (the intrinsic coordinate system). Finally, we discuss nonmonotone coordinate scalings and their application for finding self-intersections of vortex filaments. These self-intersecting vortex filaments are likely unstable and collapse into other structures or dissipate completely.

Long-time asymptotic solution structure of Camassa-Holm equation subject to an initial condition with non-zero reflection coefficient of the scattering data

NASA Astrophysics Data System (ADS)

Chang, Chueh-Hsin; Yu, Ching-Hao; Sheu, Tony Wen-Hann

2016-10-01

In this article, we numerically revisit the long-time solution behavior of the Camassa-Holm equation ut - uxxt + 2ux + 3uux = 2uxuxx + uuxxx. The finite difference solution of this integrable equation is sought subject to the newly derived initial condition with Delta-function potential. Our underlying strategy of deriving a numerical phase accurate finite difference scheme in time domain is to reduce the numerical dispersion error through minimization of the derived discrepancy between the numerical and exact modified wavenumbers. Additionally, to achieve the goal of conserving Hamiltonians in the completely integrable equation of current interest, a symplecticity-preserving time-stepping scheme is developed. Based on the solutions computed from the temporally symplecticity-preserving and the spatially wavenumber-preserving schemes, the long-time asymptotic CH solution characters can be accurately depicted in distinct regions of the space-time domain featuring with their own quantitatively very different solution behaviors. We also aim to numerically confirm that in the two transition zones their long-time asymptotics can indeed be described in terms of the theoretically derived Painlevé transcendents. Another attempt of this study is to numerically exhibit a close connection between the presently predicted finite-difference solution and the solution of the Painlevé ordinary differential equation of type II in two different transition zones.

Instrumentation in molecular imaging.

PubMed

Wells, R Glenn

2016-12-01

In vivo molecular imaging is a challenging task and no single type of imaging system provides an ideal solution. Nuclear medicine techniques like SPECT and PET provide excellent sensitivity but have poor spatial resolution. Optical imaging has excellent sensitivity and spatial resolution, but light photons interact strongly with tissues and so only small animals and targets near the surface can be accurately visualized. CT and MRI have exquisite spatial resolution, but greatly reduced sensitivity. To overcome the limitations of individual modalities, molecular imaging systems often combine individual cameras together, for example, merging nuclear medicine cameras with CT or MRI to allow the visualization of molecular processes with both high sensitivity and high spatial resolution.

High-Fidelity Micromechanics Model Developed for the Response of Multiphase Materials

NASA Technical Reports Server (NTRS)

Aboudi, Jacob; Pindera, Marek-Jerzy; Arnold, Steven M.

2002-01-01

A new high-fidelity micromechanics model has been developed under funding from the NASA Glenn Research Center for predicting the response of multiphase materials with arbitrary periodic microstructures. The model's analytical framework is based on the homogenization technique, but the method of solution for the local displacement and stress fields borrows concepts previously employed in constructing the higher order theory for functionally graded materials. The resulting closed-form macroscopic and microscopic constitutive equations, valid for both uniaxial and multiaxial loading of periodic materials with elastic and inelastic constitutive phases, can be incorporated into a structural analysis computer code. Consequently, this model now provides an alternative, accurate method.

Multi-wavelength dye concentration determination for enzymatic assays: evaluation of chromogenic para-nitrophenol over a wide pH range.

PubMed

Max, Jean-Joseph; Meddeb-Mouelhi, Fatma; Beauregard, Marc; Chapados, Camille

2012-12-01

Enzymatic assays need robust, rapid colorimetric methods that can follow ongoing reactions. For this, we developed a highly accurate, multi-wavelength detection method that could be used for several systems. Here, it was applied to the detection of para-nitrophenol (pNP) in basic and acidic solutions. First, we confirmed by factor analysis that pNP has two forms, with unique spectral characteristics in the 240 to 600 nm range: Phenol in acidic conditions absorbs in the lower range, whereas phenolate in basic conditions absorbs in the higher range. Thereafter, the method was used for the determination of species concentration. For this, the intensity measurements were made at only two wavelengths with a microtiter plate reader. This yielded total dye concentration, species relative abundance, and solution pH value. The method was applied to an enzymatic assay. For this, a chromogenic substrate that generates pNP after hydrolysis catalyzed by a lipase from the fungus Yarrowia lipolytica was used. Over the pH range of 3-11, accurate amounts of acidic and basic pNP were determined at 340 and 405 nm, respectively. This method surpasses the commonly used single-wavelength assay at 405 nm, which does not detect pNP acidic species, leading to activity underestimations. Moreover, alleviation of this pH-related problem by neutralization is not necessary. On the whole, the method developed is readily applicable to rapid high-throughput of enzymatic activity measurements over a wide pH range.

Living cell manipulation, manageable sampling, and shotgun picoliter electrospray mass spectrometry for profiling metabolites.

PubMed

Gholipour, Yousef; Erra-Balsells, Rosa; Hiraoka, Kenzo; Nonami, Hiroshi

2013-02-01

A modified cell pressure probe and an online Orbitrap mass spectrometer were used to sample in situ plant single cells without any additional manipulation. The cell pressure probe, a quartz capillary tip filled with an oil mixture, was penetrated to various depths into parenchyma cells of tulip bulb scale, followed by a hydraulic continuity test to determine the exact location of the tip inside target cells. The operation was conducted under a digital microscope, and the capillary tip was photographed to calculate the volume of the cell sap sucked. The cell sap sample was then directly nebulized/ionized under high-voltage conditions at the entrance of the mass spectrometer. Several sugars, amino acids, organic acids, vitamins, fatty acids, and secondary metabolites were detected. Because picoliter solutions can be accurately handled and measured, known volumes of standard solutions can be added to cell sap samples inside the capillary tip to be used as references for metabolite characterization and relative quantitation. The high precision and sensitivity of the cell pressure probe and Orbitrap mass spectrometer allow for the manipulation and analysis of both femtoliter cell sap samples and standard solutions. Copyright © 2012 Elsevier Inc. All rights reserved.

Fully Nonlinear Modeling and Analysis of Precision Membranes

NASA Technical Reports Server (NTRS)

Pai, P. Frank; Young, Leyland G.

2003-01-01

High precision membranes are used in many current space applications. This paper presents a fully nonlinear membrane theory with forward and inverse analyses of high precision membrane structures. The fully nonlinear membrane theory is derived from Jaumann strains and stresses, exact coordinate transformations, the concept of local relative displacements, and orthogonal virtual rotations. In this theory, energy and Newtonian formulations are fully correlated, and every structural term can be interpreted in terms of vectors. Fully nonlinear ordinary differential equations (ODES) governing the large static deformations of known axisymmetric membranes under known axisymmetric loading (i.e., forward problems) are presented as first-order ODES, and a method for obtaining numerically exact solutions using the multiple shooting procedure is shown. A method for obtaining the undeformed geometry of any axisymmetric membrane with a known inflated geometry and a known internal pressure (i.e., inverse problems) is also derived. Numerical results from forward analysis are verified using results in the literature, and results from inverse analysis are verified using known exact solutions and solutions from the forward analysis. Results show that the membrane theory and the proposed numerical methods for solving nonlinear forward and inverse membrane problems are accurate.

ACCURATE SOLUTION AND GRADIENT COMPUTATION FOR ELLIPTIC INTERFACE PROBLEMS WITH VARIABLE COEFFICIENTS

PubMed Central

LI, ZHILIN; JI, HAIFENG; CHEN, XIAOHONG

2016-01-01

A new augmented method is proposed for elliptic interface problems with a piecewise variable coefficient that has a finite jump across a smooth interface. The main motivation is not only to get a second order accurate solution but also a second order accurate gradient from each side of the interface. The key of the new method is to introduce the jump in the normal derivative of the solution as an augmented variable and re-write the interface problem as a new PDE that consists of a leading Laplacian operator plus lower order derivative terms near the interface. In this way, the leading second order derivatives jump relations are independent of the jump in the coefficient that appears only in the lower order terms after the scaling. An upwind type discretization is used for the finite difference discretization at the irregular grid points near or on the interface so that the resulting coefficient matrix is an M-matrix. A multi-grid solver is used to solve the linear system of equations and the GMRES iterative method is used to solve the augmented variable. Second order convergence for the solution and the gradient from each side of the interface has also been proved in this paper. Numerical examples for general elliptic interface problems have confirmed the theoretical analysis and efficiency of the new method. PMID:28983130

A Novel Method of Measuring the Phase Behavior and Rheology of Polyethylene Solutions Using a Multi-Pass Rheometer

NASA Astrophysics Data System (ADS)

Lee, Karen; Lacombe, Y.; Cheluget, E.

2008-07-01

The Advanced SCLAIRTECH™ Technology process is used to manufacture Linear Low Density Polyethylene using solution polymerization. In this process ethylene is polymerized in an inert solvent, which is subsequently evaporated and recycled. The reactor effluent in the process is a polymer solution containing the polyethylene product, which is separated from the solvent and unconverted ethylene/co-monomer before being extruded and pelletized. The design of unit operations in this process requires a detailed understanding of the thermophysical properties, phase behaviour and rheology of polymer containing streams at high temperature and pressure, and over a wide range of composition. This paper describes a device used to thermo-rheologically characterize polymer solutions under conditions prevailing in polymerization reactors, downstream heat exchangers and attendant phase separation vessels. The downstream processing of the Advanced SCLAIRTECH™ Technology reactor effluent occurs at temperatures and pressures near the critical point of the solvent and co-monomer mixture. In addition, the process trajectory encompasses regions of liquid-liquid and liquid-liquid-vapour co-existence, which are demarcated by a `cloud point' curve. Knowing the location of this phase boundary is essential for the design of downstream devolatilization processes and for optimizing operating conditions in existing plants. In addition, accurate solution rheology data are required for reliable equipment sizing and design. At NOVA Chemicals, a robust high-temperature and high-pressure-capable version of the Multi-Pass Rheometer (MPR) is used to provide data on solution rheology and phase boundary location. This sophisticated piece of equipment is used to quantify the effects of solvent types, comonomer, and free ethylene concentration on the properties of the reactor effluent. An example of the experimental methodology to characterize a polyethylene solution with hexane solvent, and the ethylene dosing technique developed for the MPR will be described. ™Advanced SCLAIRTECH is a trademark of NOVA Chemicals.

Use of solid phase extraction (SPE) to evaluate in vitro skin permeation of aescin.

PubMed

Montenegro, L; Carbone, C; Giannone, I; Puglisi, G

2007-05-01

The aim of this work was to evaluate the feasibility of assessing aescin in vitro permeation through human skin by determining the amount of aescin permeated using conventional HPLC procedures after extraction of skin permeation samples by means of solid phase extraction (SPE). Aescin in vitro skin permeation was assessed from aqueous solutions and gels using both Franz-type diffusion cells and flow-through diffusion cells. The SPE method used was highly accurate (mean accuracy 99.66%), highly reproducible (intra-day and inter-day variations lower than 2.3% and 2.2%, respectively) and aescin recovery from normal saline was greater than 99%. The use of Franz-type diffusion cells did not allow us to determine aescin flux values through excised human skin, therefore aescin skin permeation parameters could be calculated only using flow-through diffusion cells. Plotting the cumulative amount of aescin permeated as a function of time, linear relationships were obtained from both aqueous solution and gel using flow-through diffusion cells. Aescin flux values through excised human skin from aqueous gel were significantly lower than those observed from aqueous solution (p < 0.05). Calculating aescin percutaneous absorption parameters we evidenced that aescin partition coefficient was lower from the aqueous gel with respect to the aqueous solution. Therefore, the SPE method used in this study was suitable to determine aescin in vitro skin permeation parameters from aqueous solutions and gels using a conventional HPLC method for the analysis of the skin permeation samples.

Accurate spectral solutions for the parabolic and elliptic partial differential equations by the ultraspherical tau method

NASA Astrophysics Data System (ADS)

Doha, E. H.; Abd-Elhameed, W. M.

2005-09-01

We present a double ultraspherical spectral methods that allow the efficient approximate solution for the parabolic partial differential equations in a square subject to the most general inhomogeneous mixed boundary conditions. The differential equations with their boundary and initial conditions are reduced to systems of ordinary differential equations for the time-dependent expansion coefficients. These systems are greatly simplified by using tensor matrix algebra, and are solved by using the step-by-step method. Numerical applications of how to use these methods are described. Numerical results obtained compare favorably with those of the analytical solutions. Accurate double ultraspherical spectral approximations for Poisson's and Helmholtz's equations are also noted. Numerical experiments show that spectral approximation based on Chebyshev polynomials of the first kind is not always better than others based on ultraspherical polynomials.

Alternative formulations of the Laplace transform boundary element (LTBE) numerical method for the solution of diffusion-type equations

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

Moridis, G.

1992-03-01

The Laplace Transform Boundary Element (LTBE) method is a recently introduced numerical method, and has been used for the solution of diffusion-type PDEs. It completely eliminates the time dependency of the problem and the need for time discretization, yielding solutions numerical in space and semi-analytical in time. In LTBE solutions are obtained in the Laplace spare, and are then inverted numerically to yield the solution in time. The Stehfest and the DeHoog formulations of LTBE, based on two different inversion algorithms, are investigated. Both formulations produce comparable, extremely accurate solutions.

Sediment Ecosystem Assessment Protocol (SEAP): An Accurate and Integrated Weight-of-Evidence Based System

DTIC Science & Technology

2011-01-01

polychaete Neanthes arenaceodentata from exposures to copper in aqueous solutions ...involved 96 h exposures in aqueous solutions , followed by a 1-2 hour (depending on size) feeding period on Artemia (brine shrimp) nauplii in clean seawater...EC50) based on post- exposure feeding of the polychaete Neanthes arenaceodentata from exposures to copper in aqueous solutions . Metric (µg/L) Worm age

A family of high-order gas-kinetic schemes and its comparison with Riemann solver based high-order methods

NASA Astrophysics Data System (ADS)

Ji, Xing; Zhao, Fengxiang; Shyy, Wei; Xu, Kun

2018-03-01

Most high order computational fluid dynamics (CFD) methods for compressible flows are based on Riemann solver for the flux evaluation and Runge-Kutta (RK) time stepping technique for temporal accuracy. The advantage of this kind of space-time separation approach is the easy implementation and stability enhancement by introducing more middle stages. However, the nth-order time accuracy needs no less than n stages for the RK method, which can be very time and memory consuming due to the reconstruction at each stage for a high order method. On the other hand, the multi-stage multi-derivative (MSMD) method can be used to achieve the same order of time accuracy using less middle stages with the use of the time derivatives of the flux function. For traditional Riemann solver based CFD methods, the lack of time derivatives in the flux function prevents its direct implementation of the MSMD method. However, the gas kinetic scheme (GKS) provides such a time accurate evolution model. By combining the second-order or third-order GKS flux functions with the MSMD technique, a family of high order gas kinetic methods can be constructed. As an extension of the previous 2-stage 4th-order GKS, the 5th-order schemes with 2 and 3 stages will be developed in this paper. Based on the same 5th-order WENO reconstruction, the performance of gas kinetic schemes from the 2nd- to the 5th-order time accurate methods will be evaluated. The results show that the 5th-order scheme can achieve the theoretical order of accuracy for the Euler equations, and present accurate Navier-Stokes solutions as well due to the coupling of inviscid and viscous terms in the GKS formulation. In comparison with Riemann solver based 5th-order RK method, the high order GKS has advantages in terms of efficiency, accuracy, and robustness, for all test cases. The 4th- and 5th-order GKS have the same robustness as the 2nd-order scheme for the capturing of discontinuous solutions. The current high order MSMD GKS is a multi-dimensional scheme with incorporation of both normal and tangential spatial derivatives of flow variables at a cell interface in the flux evaluation. The scheme can be extended straightforwardly to viscous flow computation in unstructured mesh. It provides a promising direction for the development of high-order CFD methods for the computation of complex flows, such as turbulence and acoustics with shock interactions.

Complete mechanical behavior analysis of FG Nano Beam under non-uniform loading using non-local theory

NASA Astrophysics Data System (ADS)

Ghaffari, I.; Parhizkar Yaghoobi, M.; Ghannad, M.

2018-01-01

The purpose of this study is to offer a complete solution to analyze the mechanical behavior (bending, buckling and vibration) of Nano-beam under non-uniform loading. Furthermore, the effects of size (nonlocal parameters), non-homogeneity constants, and different boundary conditions are investigated by using this method. The exact solution presented here reduces costs incurred by experiments. In this research, the displacement field obeys the kinematics of the Euler-Bernoulli beam theory and non-local elasticity theory has been used. The governing equations and general boundary conditions are derived for a beam by using energy method. The presented solution enables us to analyze any kind of loading profile and boundary conditions with no limitations. Furthermore, this solution, unlike previous studies, is not a series-solution; hence, there is no limitation prior to existing with the series-solution, nor does it need to check convergence. Based on the developed analytical solution, the influence of size, non-homogeneity and non-uniform loads on bending, buckling and vibration behaviors is discussed. Also, the obtained result is highly accurate and in good agreement with previous research. In theoretical method, the allowable range for non-local parameters can be determined so as to make a major contribution to the reduction of the cost of experiments determining the value of non-local parameters.

Determination of the cement content of hardened concrete by selective solution : final report.

DOT National Transportation Integrated Search

1972-01-01

The method of selective solution by methanolic maleic acid, developed by Tabikh et. al for the determination of cement content in hardened concrete, was evaluated. It was found to be relatively simple and inexpensive, and is accurate to within 1 pe...

Nonlinear Modeling by Assembling Piecewise Linear Models

NASA Technical Reports Server (NTRS)

Yao, Weigang; Liou, Meng-Sing

2013-01-01

To preserve nonlinearity of a full order system over a parameters range of interest, we propose a simple modeling approach by assembling a set of piecewise local solutions, including the first-order Taylor series terms expanded about some sampling states. The work by Rewienski and White inspired our use of piecewise linear local solutions. The assembly of these local approximations is accomplished by assigning nonlinear weights, through radial basis functions in this study. The efficacy of the proposed procedure is validated for a two-dimensional airfoil moving at different Mach numbers and pitching motions, under which the flow exhibits prominent nonlinear behaviors. All results confirm that our nonlinear model is accurate and stable for predicting not only aerodynamic forces but also detailed flowfields. Moreover, the model is robustness-accurate for inputs considerably different from the base trajectory in form and magnitude. This modeling preserves nonlinearity of the problems considered in a rather simple and accurate manner.

Computation of three-dimensional compressible boundary layers to fourth-order accuracy on wings and fuselages

NASA Technical Reports Server (NTRS)

Iyer, Venkit

1990-01-01

A solution method, fourth-order accurate in the body-normal direction and second-order accurate in the stream surface directions, to solve the compressible 3-D boundary layer equations is presented. The transformation used, the discretization details, and the solution procedure are described. Ten validation cases of varying complexity are presented and results of calculation given. The results range from subsonic flow to supersonic flow and involve 2-D or 3-D geometries. Applications to laminar flow past wing and fuselage-type bodies are discussed. An interface procedure is used to solve the surface Euler equations with the inviscid flow pressure field as the input to assure accurate boundary conditions at the boundary layer edge. Complete details of the computer program used and information necessary to run each of the test cases are given in the Appendix.

Finite difference and Runge-Kutta methods for solving vibration problems

NASA Astrophysics Data System (ADS)

Lintang Renganis Radityani, Scolastika; Mungkasi, Sudi

2017-11-01

The vibration of a storey building can be modelled into a system of second order ordinary differential equations. If the number of floors of a building is large, then the result is a large scale system of second order ordinary differential equations. The large scale system is difficult to solve, and if it can be solved, the solution may not be accurate. Therefore, in this paper, we seek for accurate methods for solving vibration problems. We compare the performance of numerical finite difference and Runge-Kutta methods for solving large scale systems of second order ordinary differential equations. The finite difference methods include the forward and central differences. The Runge-Kutta methods include the Euler and Heun methods. Our research results show that the central finite difference and the Heun methods produce more accurate solutions than the forward finite difference and the Euler methods do.

Sub-millisecond ligand probing of cell receptors with multiple solution exchange

PubMed Central

Sylantyev, Sergiy; Rusakov, Dmitri A

2013-01-01

The accurate knowledge of receptor kinetics is crucial to our understanding of cell signal transduction in general and neural function in particular. The classical technique of probing membrane receptors on a millisecond scale involves placing a recording micropipette with a membrane patch in front of a double-barrel (θ-glass) application pipette mounted on a piezo actuator. Driven by electric pulses, the actuator can rapidly shift the θ-glass pipette tip, thus exposing the target receptors to alternating ligand solutions. However, membrane patches survive for only a few minutes, thus normally restricting such experiments to a single-application protocol. In order to overcome this deficiency, we have introduced pressurized supply microcircuits in the θ-glass channels, thus enabling repeated replacement of application solutions within 10–15 s. this protocol, which has been validated in our recent studies and takes 20–60 min to implement, allows the characterization of ligand-receptor interactions with high sensitivity, thereby also enabling a powerful paired-sample statistical design. PMID:23744290

Assessment of Recovery of Milk Protein Allergens from Processed Food for Mass Spectrometry Quantification.

PubMed

Groves, Kate; Cryar, Adam; Walker, Michael; Quaglia, Milena

2018-01-01

Assessing the recovery of food allergens from solid processed matrixes is one of the most difficult steps that needs to be overcome to enable the accurate quantification of protein allergens by immunoassay and MS. A feasibility study is described herein applying International System of Units (SI)-traceably quantified milk protein solutions to assess recovery by an improved extraction method. Untargeted MS analysis suggests that this novel extraction method can be further developed to provide high recoveries for a broad range of food allergens. A solution of α-casein was traceably quantified to the SI for the content of α-S1 casein. Cookie dough was prepared by spiking a known amount of the SI-traceable quantified solution into a mixture of flour, sugar, and soya spread, followed by baking. A novel method for the extraction of protein food allergens from solid matrixes based on proteolytic digestion was developed, and its performance was compared with the performance of methods reported in the literature.

Chromatographic Separation of Cd from Plants via Anion-Exchange Resin for an Isotope Determination by Multiple Collector ICP-MS.

PubMed

Wei, Rongfei; Guo, Qingjun; Wen, Hanjie; Peters, Marc; Yang, Junxing; Tian, Liyan; Han, Xiaokun

2017-01-01

In this study, key factors affecting the chromatographic separation of Cd from plants, such as the resin column, digestion and purification procedures, were experimentally investigated. A technique for separating Cd from plant samples based on single ion-exchange chromatography has been developed, which is suitable for the high-precision analysis of Cd isotopes by multiple-collector inductively coupled plasma mass spectrometry (MC-ICP-MS). The robustness of the technique was assessed by replicate analyses of Cd standard solutions and plant samples. The Cd yields of the whole separation process were higher than 95%, and the 114/110 Cd values of three Cd second standard solutions (Münster Cd, Spex Cd, Spex-1 Cd solutions) relative to the NIST SRM 3108 were measured accurately, which enabled the comparisons of Cd isotope results obtained in other laboratories. Hence, stable Cd isotope analyses represent a powerful tool for fingerprinting specific Cd sources and/or examining biogeochemical reactions in ecological and environmental systems.

Active landslide monitoring using remote sensing data, GPS measurements and cameras on board UAV

NASA Astrophysics Data System (ADS)

Nikolakopoulos, Konstantinos G.; Kavoura, Katerina; Depountis, Nikolaos; Argyropoulos, Nikolaos; Koukouvelas, Ioannis; Sabatakakis, Nikolaos

2015-10-01

An active landslide can be monitored using many different methods: Classical geotechnical measurements like inclinometer, topographical survey measurements with total stations or GPS and photogrammetric techniques using airphotos or high resolution satellite images. As the cost of the aerial photo campaign and the acquisition of very high resolution satellite data is quite expensive the use of cameras on board UAV could be an identical solution. Small UAVs (Unmanned Aerial Vehicles) have started their development as expensive toys but they currently became a very valuable tool in remote sensing monitoring of small areas. The purpose of this work is to demonstrate a cheap but effective solution for an active landslide monitoring. We present the first experimental results of the synergistic use of UAV, GPS measurements and remote sensing data. A six-rotor aircraft with a total weight of 6 kg carrying two small cameras has been used. Very accurate digital airphotos, high accuracy DSM, DGPS measurements and the data captured from the UAV are combined and the results are presented in the current study.

Embedded infrared fiber-optic sensor for thermometry in a high temperature/pressure environment

NASA Astrophysics Data System (ADS)

Yoo, Wook Jae; Jang, Kyoung Won; Moon, Jinsoo; Han, Ki-Tek; Jeon, Dayeong; Lee, Bongsoo; Park, Byung Gi

2012-11-01

In this study, we developed an embedded infrared fiber-optic temperature sensor for thermometry in high temperature/pressure and water-chemistry environments by using two identical silver-halide optical fibers. The performance of the fabricated temperature sensor was assessed in an autoclave filled with an aqueous coolant solution containing boric acid and lithium hydroxide. We carried out real-time monitoring of the infrared radiation emitted from the signal and reference probes for various temperatures over a temperature range from 95 to 225 °C. In order to decide the temperature of the synthetic coolant solution, we measured the difference between the infrared radiation emitted from the two temperature-sensing probes. Thermometry with the proposed sensor is immune to any changes in the physical conditions and the emissivity of the heat source. From the experimental results, the embedded infrared fiber-optic temperature sensor can withstand, and normally operate in a high temperature/pressure test loop system corresponding to the coolant system used for nuclear power plant simulation. We expect that the proposed sensor can be developed to accurately monitor temperatures in harsh environments.

High Energy Continuum of High Redshift Quasars

NASA Technical Reports Server (NTRS)

Elvis, Martin

2000-01-01

Discussion with the RXTE team at GSFC showed that a sufficiently accurate background subtraction procedure had now, been derived for sources at the flux level of PKS 2126-158. However this solution does not apply to observations carried out before April 1997, including our observation. The prospect of an improved solution becoming available soon is slim. As a result the RXTE team agreed to re-observe PKS2126-158. The new observation was carried out in April 1999. Quasi-simultaneous optical observations were obtained, as Service observing., at the 4-meter Anglo-Australian Telescope, and ftp-ed from the AAT on 22April. The RXTE data was processed in late June, arriving at SAO in early July. Coincidentally, our collaborative Beppo-SAX observation of PKS2126-158 was made later in 1999, and a GTO Chandra observation (with which we are involved) was made on November 16. Since this gives us a unique monitoring data for a high redshift quasar over a broad pass-band we are now combining all three observations into a single comprehensive study Final publication of the RXTE data will thus take place under another grant.

An analytical model with flexible accuracy for deep submicron DCVSL cells

NASA Astrophysics Data System (ADS)

Valiollahi, Sepideh; Ardeshir, Gholamreza

2018-07-01

Differential cascoded voltage switch logic (DCVSL) cells are among the best candidates of circuit designers for a wide range of applications due to advantages such as low input capacitance, high switching speed, small area and noise-immunity; nevertheless, a proper model has not yet been developed to analyse them. This paper analyses deep submicron DCVSL cells based on a flexible accuracy-simplicity trade-off including the following key features: (1) the model is capable of producing closed-form expressions with an acceptable accuracy; (2) model equations can be solved numerically to offer higher accuracy; (3) the short-circuit currents occurring in high-low/low-high transitions are accounted in analysis and (4) the changes in the operating modes of transistors during transitions together with an efficient submicron I-V model, which incorporates the most important non-ideal short-channel effects, are considered. The accuracy of the proposed model is validated in IBM 0.13 µm CMOS technology through comparisons with the accurate physically based BSIM3 model. The maximum error caused by analytical solutions is below 10%, while this amount is below 7% for numerical solutions.

Design of Rail Instrumentation for Wind Tunnel Sonic Boom Measurements and Computational-Experimental Comparisons

NASA Technical Reports Server (NTRS)

Cliff, Susan E.; Elmiligui, A.; Aftosmis, M.; Morgenstern, J.; Durston, D.; Thomas, S.

2012-01-01

An innovative pressure rail concept for wind tunnel sonic boom testing of modern aircraft configurations with very low overpressures was designed with an adjoint-based solution-adapted Cartesian grid method. The computational method requires accurate free-air calculations of a test article as well as solutions modeling the influence of rail and tunnel walls. Specialized grids for accurate Euler and Navier-Stokes sonic boom computations were used on several test articles including complete aircraft models with flow-through nacelles. The computed pressure signatures are compared with recent results from the NASA 9- x 7-foot Supersonic Wind Tunnel using the advanced rail design.

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.

Improving distance estimates to nearby bright stars: Combining astrometric data from Hipparcos, Nano-JASMINE and Gaia

NASA Astrophysics Data System (ADS)

Michalik, Daniel; Lindegren, Lennart; Hobbs, David; Lammers, Uwe; Yamada, Yoshiyuki

2013-02-01

Starting in 2013, Gaia will deliver highly accurate astrometric data, which eventually will supersede most other stellar catalogues in accuracy and completeness. It is, however, limited to observations from magnitude 6 to 20 and will therefore not include the brightest stars. Nano-JASMINE, an ultrasmall Japanese astrometry satellite, will observe these bright stars, but with much lower accuracy. Hence, the Hipparcos catalogue from 1997 will likely remain the main source of accurate distances to bright nearby stars. We are investigating how this might be improved by optimally combining data from all three missions through a joint astrometric solution. This would take advantage of the unique features of each mission: the historic bright-star measurements of Hipparcos, the updated bright-star observations of Nano-JASMINE, and the very accurate reference frame of Gaia. The long temporal baseline between the missions provides additional benefits for the determination of proper motions and binary detection, which indirectly improve the parallax determination further. We present a quantitative analysis of the expected gains based on simulated data for all three missions.

Branch and bound algorithm for accurate estimation of analytical isotropic bidirectional reflectance distribution function models.

PubMed

Yu, Chanki; Lee, Sang Wook

2016-05-20

We present a reliable and accurate global optimization framework for estimating parameters of isotropic analytical bidirectional reflectance distribution function (BRDF) models. This approach is based on a branch and bound strategy with linear programming and interval analysis. Conventional local optimization is often very inefficient for BRDF estimation since its fitting quality is highly dependent on initial guesses due to the nonlinearity of analytical BRDF models. The algorithm presented in this paper employs L₁-norm error minimization to estimate BRDF parameters in a globally optimal way and interval arithmetic to derive our feasibility problem and lower bounding function. Our method is developed for the Cook-Torrance model but with several normal distribution functions such as the Beckmann, Berry, and GGX functions. Experiments have been carried out to validate the presented method using 100 isotropic materials from the MERL BRDF database, and our experimental results demonstrate that the L₁-norm minimization provides a more accurate and reliable solution than the L₂-norm minimization.

Rethinking Indoor Localization Solutions Towards the Future of Mobile Location-Based Services

NASA Astrophysics Data System (ADS)

Guney, C.

2017-11-01

Satellite navigation systems with GNSS-enabled devices, such as smartphones, car navigation systems, have changed the way users travel in outdoor environment. GNSS is generally not well suited for indoor location and navigation because of two reasons: First, GNSS does not provide a high level of accuracy although indoor applications need higher accuracies. Secondly, poor coverage of satellite signals for indoor environments decreases its accuracy. So rather than using GNSS satellites within closed environments, existing indoor navigation solutions rely heavily on installed sensor networks. There is a high demand for accurate positioning in wireless networks in GNSS-denied environments. However, current wireless indoor positioning systems cannot satisfy the challenging needs of indoor location-aware applications. Nevertheless, access to a user's location indoors is increasingly important in the development of context-aware applications that increases business efficiency. In this study, how can the current wireless location sensing systems be tailored and integrated for specific applications, like smart cities/grids/buildings/cars and IoT applications, in GNSS-deprived areas.

On-the-fly Locata/inertial navigation system integration for precise maritime application

NASA Astrophysics Data System (ADS)

Jiang, Wei; Li, Yong; Rizos, Chris

2013-10-01

The application of Global Navigation Satellite System (GNSS) technology has meant that marine navigators have greater access to a more consistent and accurate positioning capability than ever before. However, GNSS may not be able to meet all emerging navigation performance requirements for maritime applications with respect to service robustness, accuracy, integrity and availability. In particular, applications in port areas (for example automated docking) and in constricted waterways, have very stringent performance requirements. Even when an integrated inertial navigation system (INS)/GNSS device is used there may still be performance gaps. GNSS signals are easily blocked or interfered with, and sometimes the satellite geometry may not be good enough for high accuracy and high reliability applications. Furthermore, the INS accuracy degrades rapidly during GNSS outages. This paper investigates the use of a portable ground-based positioning system, known as ‘Locata’, which was integrated with an INS, to provide accurate navigation in a marine environment without reliance on GNSS signals. An ‘on-the-fly’ Locata resolution algorithm that takes advantage of geometry change via an extended Kalman filter is proposed in this paper. Single-differenced Locata carrier phase measurements are utilized to achieve accurate and reliable solutions. A ‘loosely coupled’ decentralized Locata/INS integration architecture based on the Kalman filter is used for data processing. In order to evaluate the system performance, a field trial was conducted on Sydney Harbour. A Locata network consisting of eight Locata transmitters was set up near the Sydney Harbour Bridge. The experiment demonstrated that the Locata on-the-fly (OTF) algorithm is effective and can improve the system accuracy in comparison with the conventional ‘known point initialization’ (KPI) method. After the OTF and KPI comparison, the OTF Locata/INS integration is then assessed further and its performance improvement on both stand-alone OTF Locata and INS is shown. The Locata/INS integration can achieve centimetre-level accuracy for position solutions, and centimetre-per-second accuracy for velocity determination.

Emergency response to landslide using GNSS measurements and UAV

NASA Astrophysics Data System (ADS)

Nikolakopoulos, Konstantinos G.; Koukouvelas, Ioannis K.

2017-10-01

Landslide monitoring can be performed using many different methods: Classical geotechnical measurements like inclinometer, topographical survey measurements with total stations or GNSS sensors and photogrammetric techniques using airphotos or high resolution satellite images. However all these methods are expensive or difficult to be developed immediately after the landslide triggering. In contrast airborne technology and especially the use of Unmanned Aerial Vehicles (UAVs) make response to landslide disaster easier as UAVs can be launched quickly in dangerous terrains and send data about the sliding areas to responders on the ground either as RGB images or as videos. In addition, the emergency response to landslide is critical for the further monitoring. For proper displacement identification all the above mentioned monitoring methods need a high resolution and a very accurate representation of the relief. The ideal solution for the accurate and quick mapping of a landslide is the combined use of UAV's photogrammetry and GNSS measurements. UAVs have started their development as expensive toys but they currently became a very valuable tool in large scale mapping of sliding areas. The purpose of this work is to demonstrate an effective solution for the initial landslide mapping immediately after the occurrence of the phenomenon and the possibility of the periodical assessment of the landslide. Three different landslide cases from Greece are presented in the current study. All three landslides have different characteristics: occurred in different geomorphologic environments, triggered by different causes and had different geologic bedrock. In all three cases we performed detailed GNSS measurements of the landslide area, we generated orthophotos as well as Digital Surface Models (DSMs) at an accuracy of less than +/-10 cm. Slide direction and velocity, mass balances as well as protection and mitigation measurements can be derived from the application of the UAVs. Those data in addition are accurate, cost- and time-effective.

Approximate Analytical Solutions for Hypersonic Flow Over Slender Power Law Bodies

NASA Technical Reports Server (NTRS)

Mirels, Harold

1959-01-01

Approximate analytical solutions are presented for two-dimensional and axisymmetric hypersonic flow over slender power law bodies. Both zero order (M approaches infinity) and first order (small but nonvanishing values of 1/(M(Delta)(sup 2) solutions are presented, where M is free-stream Mach number and Delta is a characteristic slope. These solutions are compared with exact numerical integration of the equations of motion and appear to be accurate particularly when the shock is relatively close to the body.

Finite element solution of optimal control problems with state-control inequality constraints

NASA Technical Reports Server (NTRS)

Bless, Robert R.; Hodges, Dewey H.

1992-01-01

It is demonstrated that the weak Hamiltonian finite-element formulation is amenable to the solution of optimal control problems with inequality constraints which are functions of both state and control variables. Difficult problems can be treated on account of the ease with which algebraic equations can be generated before having to specify the problem. These equations yield very accurate solutions. Owing to the sparse structure of the resulting Jacobian, computer solutions can be obtained quickly when the sparsity is exploited.

Numerical solutions for heat flow in adhesive lap joints

NASA Technical Reports Server (NTRS)

Howell, P. A.; Winfree, William P.

1992-01-01

The present formulation for the modeling of heat transfer in thin, adhesively bonded lap joints precludes difficulties associated with large aspect ratio grids required by standard FEM formulations. This quasi-static formulation also reduces the problem dimensionality (by one), thereby minimizing computational requirements. The solutions obtained are found to be in good agreement with both analytical solutions and solutions from standard FEM programs. The approach is noted to yield a more accurate representation of heat-flux changes between layers due to a disbond.

Effect of ionic strength and presence of serum on lipoplexes structure monitorized by FRET

PubMed Central

Madeira, Catarina; Loura, Luís MS; Prieto, Manuel; Fedorov, Aleksander; Aires-Barros, M Raquel

2008-01-01

Background Serum and high ionic strength solutions constitute important barriers to cationic lipid-mediated intravenous gene transfer. Preparation or incubation of lipoplexes in these media results in alteration of their biophysical properties, generally leading to a decrease in transfection efficiency. Accurate quantification of these changes is of paramount importance for the success of lipoplex-mediated gene transfer in vivo. Results In this work, a novel time-resolved fluorescence resonance energy transfer (FRET) methodology was used to monitor lipoplex structural changes in the presence of phosphate-buffered saline solution (PBS) and fetal bovine serum. 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP)/pDNA lipoplexes, prepared in high and low ionic strength solutions, are compared in terms of complexation efficiency. Lipoplexes prepared in PBS show lower complexation efficiencies when compared to lipoplexes prepared in low ionic strength buffer followed by addition of PBS. Moreover, when serum is added to the referred formulation no significant effect on the complexation efficiency was observed. In physiological saline solutions and serum, a multilamellar arrangement of the lipoplexes is maintained, with reduced spacing distances between the FRET probes, relative to those in low ionic strength medium. Conclusion The time-resolved FRET methodology described in this work allowed us to monitor stability and characterize quantitatively the structural changes (variations in interchromophore spacing distances and complexation efficiencies) undergone by DOTAP/DNA complexes in high ionic strength solutions and in presence of serum, as well as to determine the minimum amount of potentially cytotoxic cationic lipid necessary for complete coverage of DNA. This constitutes essential information regarding thoughtful design of future in vivo applications. PMID:18302788

Position and Acceleration for Airborne Gravity; the Impact of IMU Data

NASA Astrophysics Data System (ADS)

Preaux, S. A.; Diehl, T. M.; Holmes, S. A.; Weil, C.

2012-12-01

Accurate measurements in airborne gravimetry require high quality position and acceleration information in order to remove the effects of aircraft motion from the gravimeter signal. This study examines the impact of including Inertial Measurement Unit (IMU) data in position and acceleration determination for high altitude gravimetry as part of NGS's GRAV-D project. Processing with the IMU data provides a higher rate position solution that includes aircraft attitude information. The IMU can also be a source for velocity and acceleration information but these must be used with care as they contain the aircraft motion and the gravity signal. Results from the GRAV-D project's 2008 survey season in Alaska are used as a test case for this study. The use of a tightly coupled IMU+GPS solution reduced the survey RMS and standard deviation with respect to EGM08 by an average of 0.23 mGal per data track and improved the correlation between the data tracks and EGM08 by 0.04%. While these improvements appear small they represent approximately 10% of the discrepancy. Turbulent tracks showed the biggest improvement with localized improvements larger than 5 mGal in some cases. The measured gravity processed with either a GPS only position solution or a tightly coupled GPS+IMU position solution compared with EGM08 for one data track from the GRAV-D AK08 survey.

Integration of electrical resistivity imaging and ground penetrating radar to investigate solution features in the Biscayne Aquifer

NASA Astrophysics Data System (ADS)

Yeboah-Forson, Albert; Comas, Xavier; Whitman, Dean

2014-07-01

The limestone composing the Biscayne Aquifer in southeast Florida is characterized by cavities and solution features that are difficult to detect and quantify accurately because of their heterogeneous spatial distribution. Such heterogeneities have been shown by previous studies to exert a strong influence in the direction of groundwater flow. In this study we use an integrated array of geophysical methods to detect the lateral extent and distribution of solution features as indicative of anisotropy in the Biscayne Aquifer. Geophysical methods included azimuthal resistivity measurements, electrical resistivity imaging (ERI) and ground penetrating radar (GPR) and were constrained with direct borehole information from nearby wells. The geophysical measurements suggest the presence of a zone of low electrical resistivity (from ERI) and low electromagnetic wave velocity (from GPR) below the water table at depths of 4-9 m that corresponds to the depth of solution conduits seen in digital borehole images. Azimuthal electrical measurements at the site reported coefficients of electrical anisotropy as high as 1.36 suggesting the presence of an area of high porosity (most likely comprising different types of porosity) oriented in the E-W direction. This study shows how integrated geophysical methods can help detect the presence of areas of enhanced porosity which may influence the direction of groundwater flow in a complex anisotropic and heterogeneous karst system like the Biscayne Aquifer.

Capitalizing Resolving Power of Density Gradient Ultracentrifugation by Freezing and Precisely Slicing Centrifuged Solution: Enabling Identification of Complex Proteins from Mitochondria by Matrix Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry

PubMed Central

Yu, Haiqing; Lu, Joann J.; Rao, Wei

2016-01-01

Density gradient centrifugation is widely utilized for various high purity sample preparations, and density gradient ultracentrifugation (DGU) is often used for more resolution-demanding purification of organelles and protein complexes. Accurately locating different isopycnic layers and precisely extracting solutions from these layers play a critical role in achieving high-resolution DGU separations. In this technique note, we develop a DGU procedure by freezing the solution rapidly (but gently) after centrifugation to fix the resolved layers and by slicing the frozen solution to fractionate the sample. Because the thickness of each slice can be controlled to be as thin as 10 micrometers, we retain virtually all the resolution produced by DGU. To demonstrate the effectiveness of this method, we fractionate complex V from HeLa mitochondria using a conventional technique and this freezing-slicing (F-S) method. The comparison indicates that our F-S method can reduce complex V layer thicknesses by ~40%. After fractionation, we analyze complex V proteins directly on a matrix assisted laser desorption/ionization, time-of-flight mass spectrometer. Twelve out of fifteen subunits of complex V are positively identified. Our method provides a practical protocol to identify proteins from complexes, which is useful to investigate biomolecular complexes and pathways in various conditions and cell types. PMID:27668122

Assessment of computational issues associated with analysis of high-lift systems

NASA Technical Reports Server (NTRS)

Balasubramanian, R.; Jones, Kenneth M.; Waggoner, Edgar G.

1992-01-01

Thin-layer Navier-Stokes calculations for wing-fuselage configurations from subsonic to hypersonic flow regimes are now possible. However, efficient, accurate solutions for using these codes for two- and three-dimensional high-lift systems have yet to be realized. A brief overview of salient experimental and computational research is presented. An assessment of the state-of-the-art relative to high-lift system analysis and identification of issues related to grid generation and flow physics which are crucial for computational success in this area are also provided. Research in support of the high-lift elements of NASA's High Speed Research and Advanced Subsonic Transport Programs which addresses some of the computational issues is presented. Finally, fruitful areas of concentrated research are identified to accelerate overall progress for high lift system analysis and design.

Parallel goal-oriented adaptive finite element modeling for 3D electromagnetic exploration

NASA Astrophysics Data System (ADS)

Zhang, Y.; Key, K.; Ovall, J.; Holst, M.

2014-12-01

We present a parallel goal-oriented adaptive finite element method for accurate and efficient electromagnetic (EM) modeling of complex 3D structures. An unstructured tetrahedral mesh allows this approach to accommodate arbitrarily complex 3D conductivity variations and a priori known boundaries. The total electric field is approximated by the lowest order linear curl-conforming shape functions and the discretized finite element equations are solved by a sparse LU factorization. Accuracy of the finite element solution is achieved through adaptive mesh refinement that is performed iteratively until the solution converges to the desired accuracy tolerance. Refinement is guided by a goal-oriented error estimator that uses a dual-weighted residual method to optimize the mesh for accurate EM responses at the locations of the EM receivers. As a result, the mesh refinement is highly efficient since it only targets the elements where the inaccuracy of the solution corrupts the response at the possibly distant locations of the EM receivers. We compare the accuracy and efficiency of two approaches for estimating the primary residual error required at the core of this method: one uses local element and inter-element residuals and the other relies on solving a global residual system using a hierarchical basis. For computational efficiency our method follows the Bank-Holst algorithm for parallelization, where solutions are computed in subdomains of the original model. To resolve the load-balancing problem, this approach applies a spectral bisection method to divide the entire model into subdomains that have approximately equal error and the same number of receivers. The finite element solutions are then computed in parallel with each subdomain carrying out goal-oriented adaptive mesh refinement independently. We validate the newly developed algorithm by comparison with controlled-source EM solutions for 1D layered models and with 2D results from our earlier 2D goal oriented adaptive refinement code named MARE2DEM. We demonstrate the performance and parallel scaling of this algorithm on a medium-scale computing cluster with a marine controlled-source EM example that includes a 3D array of receivers located over a 3D model that includes significant seafloor bathymetry variations and a heterogeneous subsurface.

Singular perturbation of smoothly evolving Hele-Shaw solutions

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

Siegel, M.; Tanveer, S.

1996-01-01

We present analytical scaling results, confirmed by accurate numerics, to show that there exists a class of smoothly evolving zero surface tension solutions to the Hele-Shaw problem that are significantly perturbed by an arbitrarily small amount of surface tension in order one time. {copyright} {ital 1996 The American Physical Society.}

A New Continuous Cooling Transformation Diagram for AISI M4 High-Speed Tool Steel

NASA Astrophysics Data System (ADS)

Briki, Jalel; Ben Slima, Souad

2008-12-01

The increasing evolution of dilatometric techniques now allows for the identification of structural transformations with very low signal. The use of dilatometric techniques coupled with more common techniques, such as metallographic, hardness testing, and x-ray diffraction allows to plot a new CCT diagram for AISI M4 high-speed tool steel. This diagram is useful for a better selection of alternate solutions, hardening, and tempering heat treatments. More accurate determination of the various fields of transformation of austenite during its cooling was made. The precipitation of carbides highlighted at high temperature is at the origin of the martrensitic transformation into two stages (splitting phenomena). For slow cooling rates, it was possible to highlight the ferritic, pearlitic, and bainitic transformation.

Protein-ligand interactions investigated by thermal shift assays (TSA) and dual polarization interferometry (DPI).

PubMed

Grøftehauge, Morten K; Hajizadeh, Nelly R; Swann, Marcus J; Pohl, Ehmke

2015-01-01

Over the last decades, a wide range of biophysical techniques investigating protein-ligand interactions have become indispensable tools to complement high-resolution crystal structure determinations. Current approaches in solution range from high-throughput-capable methods such as thermal shift assays (TSA) to highly accurate techniques including microscale thermophoresis (MST) and isothermal titration calorimetry (ITC) that can provide a full thermodynamic description of binding events. Surface-based methods such as surface plasmon resonance (SPR) and dual polarization interferometry (DPI) allow real-time measurements and can provide kinetic parameters as well as binding constants. DPI provides additional spatial information about the binding event. Here, an account is presented of new developments and recent applications of TSA and DPI connected to crystallography.

Protein–ligand interactions investigated by thermal shift assays (TSA) and dual polarization interferometry (DPI)

PubMed Central

Grøftehauge, Morten K.; Hajizadeh, Nelly R.; Swann, Marcus J.; Pohl, Ehmke

2015-01-01

Over the last decades, a wide range of biophysical techniques investigating protein–ligand interactions have become indispensable tools to complement high-resolution crystal structure determinations. Current approaches in solution range from high-throughput-capable methods such as thermal shift assays (TSA) to highly accurate techniques including microscale thermophoresis (MST) and isothermal titration calorimetry (ITC) that can provide a full thermodynamic description of binding events. Surface-based methods such as surface plasmon resonance (SPR) and dual polarization interferometry (DPI) allow real-time measurements and can provide kinetic parameters as well as binding constants. DPI provides additional spatial information about the binding event. Here, an account is presented of new developments and recent applications of TSA and DPI connected to crystallography. PMID:25615858

Approximate solutions of acoustic 3D integral equation and their application to seismic modeling and full-waveform inversion

NASA Astrophysics Data System (ADS)

Malovichko, M.; Khokhlov, N.; Yavich, N.; Zhdanov, M.

2017-10-01

Over the recent decades, a number of fast approximate solutions of Lippmann-Schwinger equation, which are more accurate than classic Born and Rytov approximations, were proposed in the field of electromagnetic modeling. Those developments could be naturally extended to acoustic and elastic fields; however, until recently, they were almost unknown in seismology. This paper presents several solutions of this kind applied to acoustic modeling for both lossy and lossless media. We evaluated the numerical merits of those methods and provide an estimation of their numerical complexity. In our numerical realization we use the matrix-free implementation of the corresponding integral operator. We study the accuracy of those approximate solutions and demonstrate, that the quasi-analytical approximation is more accurate, than the Born approximation. Further, we apply the quasi-analytical approximation to the solution of the inverse problem. It is demonstrated that, this approach improves the estimation of the data gradient, comparing to the Born approximation. The developed inversion algorithm is based on the conjugate-gradient type optimization. Numerical model study demonstrates that the quasi-analytical solution significantly reduces computation time of the seismic full-waveform inversion. We also show how the quasi-analytical approximation can be extended to the case of elastic wavefield.

Accurate modelling of unsteady flows in collapsible tubes.

PubMed

Marchandise, Emilie; Flaud, Patrice

2010-01-01

The context of this paper is the development of a general and efficient numerical haemodynamic tool to help clinicians and researchers in understanding of physiological flow phenomena. We propose an accurate one-dimensional Runge-Kutta discontinuous Galerkin (RK-DG) method coupled with lumped parameter models for the boundary conditions. The suggested model has already been successfully applied to haemodynamics in arteries and is now extended for the flow in collapsible tubes such as veins. The main difference with cardiovascular simulations is that the flow may become supercritical and elastic jumps may appear with the numerical consequence that scheme may not remain monotone if no limiting procedure is introduced. We show that our second-order RK-DG method equipped with an approximate Roe's Riemann solver and a slope-limiting procedure allows us to capture elastic jumps accurately. Moreover, this paper demonstrates that the complex physics associated with such flows is more accurately modelled than with traditional methods such as finite difference methods or finite volumes. We present various benchmark problems that show the flexibility and applicability of the numerical method. Our solutions are compared with analytical solutions when they are available and with solutions obtained using other numerical methods. Finally, to illustrate the clinical interest, we study the emptying process in a calf vein squeezed by contracting skeletal muscle in a normal and pathological subject. We compare our results with experimental simulations and discuss the sensitivity to parameters of our model.

Computer simulations of alkali-acetate solutions: Accuracy of the forcefields in difference concentrations

NASA Astrophysics Data System (ADS)

Ahlstrand, Emma; Zukerman Schpector, Julio; Friedman, Ran

2017-11-01

When proteins are solvated in electrolyte solutions that contain alkali ions, the ions interact mostly with carboxylates on the protein surface. Correctly accounting for alkali-carboxylate interactions is thus important for realistic simulations of proteins. Acetates are the simplest carboxylates that are amphipathic, and experimental data for alkali acetate solutions are available and can be compared with observables obtained from simulations. We carried out molecular dynamics simulations of alkali acetate solutions using polarizable and non-polarizable forcefields and examined the ion-acetate interactions. In particular, activity coefficients and association constants were studied in a range of concentrations (0.03, 0.1, and 1M). In addition, quantum-mechanics (QM) based energy decomposition analysis was performed in order to estimate the contribution of polarization, electrostatics, dispersion, and QM (non-classical) effects on the cation-acetate and cation-water interactions. Simulations of Li-acetate solutions in general overestimated the binding of Li+ and acetates. In lower concentrations, the activity coefficients of alkali-acetate solutions were too high, which is suggested to be due to the simulation protocol and not the forcefields. Energy decomposition analysis suggested that improvement of the forcefield parameters to enable accurate simulations of Li-acetate solutions can be achieved but may require the use of a polarizable forcefield. Importantly, simulations with some ion parameters could not reproduce the correct ion-oxygen distances, which calls for caution in the choice of ion parameters when protein simulations are performed in electrolyte solutions.

Trace element analysis of extraterrestrial metal samples by inductively coupled plasma mass spectrometry: the standard solutions and digesting acids.

PubMed

Wang, Guiqin; Wu, Yangsiqian; Lin, Yangting

2016-02-28

Nearly 99% of the total content of extraterrestrial metals is composed of Fe and Ni, but with greatly variable trace element contents. The accuracy obtained in the inductively coupled plasma mass spectrometry (ICP-MS) analysis of solutions of these samples can be significantly influenced by matrix contents, polyatomic ion interference, and the concentrations of external standard solutions. An ICP-MS instrument (X Series 2) was used to determine 30 standard solutions with different concentrations of trace elements, and different matrix contents. Based on these measurements, the matrix effects were determined. Three iron meteorites were dissolved separately in aqua regia and HNO3. Deviations due to variation of matrix contents in the external standard solutions were evaluated and the analysis results of the two digestion methods for iron meteorites were assessed. Our results show obvious deviations due to unmatched matrix contents in the external standard solutions. Furthermore, discrepancy in the measurement of some elements was found between the sample solutions prepared with aqua regia and HNO3, due to loss of chloride during sample preparation and/or incomplete digestion of highly siderophile elements in iron meteorites. An accurate ICP-MS analysis method for extraterrestrial metal samples has been established using external standard solutions with matched matrix contents and digesting the samples with HNO3 and aqua regia. Using the data from this work, the Mundrabilla iron meteorite previously classified as IAB-ung is reclassified as IAB-MG. Copyright © 2016 John Wiley & Sons, Ltd.

Accurate documentation in cultural heritage by merging TLS and high-resolution photogrammetric data

NASA Astrophysics Data System (ADS)

Grussenmeyer, Pierre; Alby, Emmanuel; Assali, Pierre; Poitevin, Valentin; Hullo, Jean-François; Smigiel, Eddie

2011-07-01

Several recording techniques are used together in Cultural Heritage Documentation projects. The main purpose of the documentation and conservation works is usually to generate geometric and photorealistic 3D models for both accurate reconstruction and visualization purposes. The recording approach discussed in this paper is based on the combination of photogrammetric dense matching and Terrestrial Laser Scanning (TLS) techniques. Both techniques have pros and cons, and criteria as geometry, texture, accuracy, resolution, recording and processing time are often compared. TLS techniques (time of flight or phase shift systems) are often used for the recording of large and complex objects or sites. Point cloud generation from images by dense stereo or multi-image matching can be used as an alternative or a complementary method to TLS. Compared to TLS, the photogrammetric solution is a low cost one as the acquisition system is limited to a digital camera and a few accessories only. Indeed, the stereo matching process offers a cheap, flexible and accurate solution to get 3D point clouds and textured models. The calibration of the camera allows the processing of distortion free images, accurate orientation of the images, and matching at the subpixel level. The main advantage of this photogrammetric methodology is to get at the same time a point cloud (the resolution depends on the size of the pixel on the object), and therefore an accurate meshed object with its texture. After the matching and processing steps, we can use the resulting data in much the same way as a TLS point cloud, but with really better raster information for textures. The paper will address the automation of recording and processing steps, the assessment of the results, and the deliverables (e.g. PDF-3D files). Visualization aspects of the final 3D models are presented. Two case studies with merged photogrammetric and TLS data are finally presented: - The Gallo-roman Theatre of Mandeure, France); - The Medieval Fortress of Châtel-sur-Moselle, France), where a network of underground galleries and vaults has been recorded.

Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures

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

Cochrane, T. T., E-mail: agteca@hotmail.com; Cochrane, T. A., E-mail: tom.cochrane@canterbury.ac.nz

Purpose: To demonstrate that the authors’ new “aqueous solution vs pure water” equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. Methods: The authors experimented with their newmore » equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of “free” water molecules per unit volume of solution, “N{sub f},” and (c) the “t” factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate N{sub f} was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors’ equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. Results: The provisional equations formulated to calculate N{sub f}, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of N{sub f} using recorded relative density data at 20 °C. They were subsequently used to estimate N{sub f} values at temperatures up to and excess of body temperatures. Those values, together with t values at temperatures up to and in excess of body temperatures recorded in the literature, were substituted in the authors’ equation for the provisional calculation of osmotic potentials. The calculations indicated that solution temperatures and solute concentrations have a marked effect on osmotic potentials. Conclusions: Following work to measure the relative densities of aqueous solutions for the calculation of N{sub f} values and the determination of definitive t values up to and beyond bodily temperatures, the authors’ equation would enable the accurate estimations of the osmotic potentials of wide concentrations of aqueous solutions of inorganic and organic solutes over the temperature range. The study illustrates that not only solute concentrations but also temperatures have a marked effect on osmotic potentials, an observation of medical and biological significance.« less

Parallel Cartesian grid refinement for 3D complex flow simulations

NASA Astrophysics Data System (ADS)

Angelidis, Dionysios; Sotiropoulos, Fotis

2013-11-01

A second order accurate method for discretizing the Navier-Stokes equations on 3D unstructured Cartesian grids is presented. Although the grid generator is based on the oct-tree hierarchical method, fully unstructured data-structure is adopted enabling robust calculations for incompressible flows, avoiding both the need of synchronization of the solution between different levels of refinement and usage of prolongation/restriction operators. The current solver implements a hybrid staggered/non-staggered grid layout, employing the implicit fractional step method to satisfy the continuity equation. The pressure-Poisson equation is discretized by using a novel second order fully implicit scheme for unstructured Cartesian grids and solved using an efficient Krylov subspace solver. The momentum equation is also discretized with second order accuracy and the high performance Newton-Krylov method is used for integrating them in time. Neumann and Dirichlet conditions are used to validate the Poisson solver against analytical functions and grid refinement results to a significant reduction of the solution error. The effectiveness of the fractional step method results in the stability of the overall algorithm and enables the performance of accurate multi-resolution real life simulations. This material is based upon work supported by the Department of Energy under Award Number DE-EE0005482.

Finite difference time domain (FDTD) method for modeling the effect of switched gradients on the human body in MRI.

PubMed

Zhao, Huawei; Crozier, Stuart; Liu, Feng

2002-12-01

Numerical modeling of the eddy currents induced in the human body by the pulsed field gradients in MRI presents a difficult computational problem. It requires an efficient and accurate computational method for high spatial resolution analyses with a relatively low input frequency. In this article, a new technique is described which allows the finite difference time domain (FDTD) method to be efficiently applied over a very large frequency range, including low frequencies. This is not the case in conventional FDTD-based methods. A method of implementing streamline gradients in FDTD is presented, as well as comparative analyses which show that the correct source injection in the FDTD simulation plays a crucial rule in obtaining accurate solutions. In particular, making use of the derivative of the input source waveform is shown to provide distinct benefits in accuracy over direct source injection. In the method, no alterations to the properties of either the source or the transmission media are required. The method is essentially frequency independent and the source injection method has been verified against examples with analytical solutions. Results are presented showing the spatial distribution of gradient-induced electric fields and eddy currents in a complete body model. Copyright 2002 Wiley-Liss, Inc.

Extremely accurate sequential verification of RELAP5-3D

DOE PAGES

Mesina, George L.; Aumiller, David L.; Buschman, Francis X.

2015-11-19

Large computer programs like RELAP5-3D solve complex systems of governing, closure and special process equations to model the underlying physics of nuclear power plants. Further, these programs incorporate many other features for physics, input, output, data management, user-interaction, and post-processing. For software quality assurance, the code must be verified and validated before being released to users. For RELAP5-3D, verification and validation are restricted to nuclear power plant applications. Verification means ensuring that the program is built right by checking that it meets its design specifications, comparing coding to algorithms and equations and comparing calculations against analytical solutions and method ofmore » manufactured solutions. Sequential verification performs these comparisons initially, but thereafter only compares code calculations between consecutive code versions to demonstrate that no unintended changes have been introduced. Recently, an automated, highly accurate sequential verification method has been developed for RELAP5-3D. The method also provides to test that no unintended consequences result from code development in the following code capabilities: repeating a timestep advancement, continuing a run from a restart file, multiple cases in a single code execution, and modes of coupled/uncoupled operation. In conclusion, mathematical analyses of the adequacy of the checks used in the comparisons are provided.« less

Supporting Indonesia's National Forest Monitoring System with LiDAR Observations

NASA Astrophysics Data System (ADS)

Hagen, S. C.

2015-12-01

Scientists at Applied GeoSolutions, Jet Propulsion Laboratory, Winrock International, and the University of New Hampshire are working with the government of Indonesia to enhance the National Forest Monitoring System in Kalimantan, Indonesia. The establishment of a reliable, transparent, and comprehensive NFMS has been limited by a dearth of relevant data that are accurate, low-cost, and spatially resolved at subnational scales. In this NASA funded project, we are developing, evaluating, and validating several critical components of a NFMS in Kalimantan, Indonesia, focusing on the use of LiDAR and radar imagery for improved carbon stock and forest degradation information. Applied GeoSolutions and the University of New Hampshire have developed an Open Source Software package to process large amounts LiDAR data quickly, easily, and accurately. The Open Source project is called lidar2dems and includes the classification of raw LAS point clouds and the creation of Digital Terrain Models (DTMs), Digital Surface Models (DSMs), and Canopy Height Models (CHMs). Preliminary estimates of forest structure and forest damage from logging from these data sets support the idea that comprehensive, well documented, freely available software for processing LiDAR data can enable countries such as Indonesia to cost effectively monitor their forests with high precision.

Determination of the second virial coefficient of bovine serum albumin under varying pH and ionic strength by composition-gradient multi-angle static light scattering.

PubMed

Ma, Yingfang; Acosta, Diana M; Whitney, Jon R; Podgornik, Rudolf; Steinmetz, Nicole F; French, Roger H; Parsegian, V Adrian

2015-01-01

Composition-gradient multi-angle static light scattering (CG-MALS) is an emerging technique for the determination of intermolecular interactions via the second virial coefficient B22. With CG-MALS, detailed studies of the second virial coefficient can be carried out more accurately and effectively than with traditional methods. In addition, automated mixing, delivery and measurement enable high speed, continuous, fluctuation-free sample delivery and accurate results. Using CG-MALS we measure the second virial coefficient of bovine serum albumin (BSA) in aqueous solutions at various values of pH and ionic strength of a univalent salt (NaCl). The systematic variation of the second virial coefficient as a function of pH and NaCl strength reveals the net charge change and the isoelectric point of BSA under different solution conditions. The magnitude of the second virial coefficient decreases to 1.13 x 10(-5) ml*mol/g(2) near the isoelectric point of pH 4.6 and 25 mM NaCl. These results illuminate the role of fundamental long-range electrostatic and van der Waals forces in protein-protein interactions, specifically their dependence on pH and ionic strength.

New developments in the method of space-time conservation element and solution element: Applications to the Euler and Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Chang, Sin-Chung

1993-01-01

A new numerical framework for solving conservation laws is being developed. This new approach differs substantially in both concept and methodology from the well-established methods--i.e., finite difference, finite volume, finite element, and spectral methods. It is conceptually simple and designed to avoid several key limitations to the above traditional methods. An explicit model scheme for solving a simple 1-D unsteady convection-diffusion equation is constructed and used to illuminate major differences between the current method and those mentioned above. Unexpectedly, its amplification factors for the pure convection and pure diffusion cases are identical to those of the Leapfrog and the DuFort-Frankel schemes, respectively. Also, this explicit scheme and its Navier-Stokes extension have the unusual property that their stabilities are limited only by the CFL condition. Moreover, despite the fact that it does not use any flux-limiter or slope-limiter, the Navier-Stokes solver is capable of generating highly accurate shock tube solutions with shock discontinuities being resolved within one mesh interval. An accurate Euler solver also is constructed through another extension. It has many unusual properties, e.g., numerical diffusion at all mesh points can be controlled by a set of local parameters.

A mixed finite difference/Galerkin method for three-dimensional Rayleigh-Benard convection

NASA Technical Reports Server (NTRS)

Buell, Jeffrey C.

1988-01-01

A fast and accurate numerical method, for nonlinear conservation equation systems whose solutions are periodic in two of the three spatial dimensions, is presently implemented for the case of Rayleigh-Benard convection between two rigid parallel plates in the parameter region where steady, three-dimensional convection is known to be stable. High-order streamfunctions secure the reduction of the system of five partial differential equations to a system of only three. Numerical experiments are presented which verify both the expected convergence rates and the absolute accuracy of the method.

Fully compressible solutions for early stage Richtmyer–Meshkov instability

DOE PAGES

Margolin, Len G.; Reisner, Jon Michael

2016-10-27

Here, we will consider the effects of compressibility and viscosity on the early dynamics of the Richtmyer–Meshkov instability (RMI). In particular, we will combine theory, scaling, and high resolution simulation of RMI to probe the details of the initial compression and the subsequent viscous damping as a shock interacts with a density discontinuity. We will propose a refinement of the classic 1D model for the linear regime of RMI that, for small initial perturbation wavelengths, more accurately reproduces the 2D dynamics of a fully resolved numerical simulation.

Modeling and simulation of high dimensional stochastic multiscale PDE systems at the exascale

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

Zabaras, Nicolas J.

2016-11-08

Predictive Modeling of multiscale and Multiphysics systems requires accurate data driven characterization of the input uncertainties, and understanding of how they propagate across scales and alter the final solution. This project develops a rigorous mathematical framework and scalable uncertainty quantification algorithms to efficiently construct realistic low dimensional input models, and surrogate low complexity systems for the analysis, design, and control of physical systems represented by multiscale stochastic PDEs. The work can be applied to many areas including physical and biological processes, from climate modeling to systems biology.

Numerical implementation of equations for photon motion in Kerr spacetime

NASA Astrophysics Data System (ADS)

Bursa, Michal

2017-12-01

Raytracing is one of the essential tools for accurate modeling of spectra and variability of various astrophysical objects. It has a major importance in relativistic environments, where light endures to a number of relativistic effects. Because the trajectories of light rays in curved spacetimes, and in Kerr spacetime in particular, are highly non-trivial, we summarize the equations governing the motion of photon (or any other zero rest mass particle) and give analytic solution of the equations that can be further used in practical computer implementations.

Adaptive finite element method for turbulent flow near a propeller

NASA Astrophysics Data System (ADS)

Pelletier, Dominique; Ilinca, Florin; Hetu, Jean-Francois

1994-11-01

This paper presents an adaptive finite element method based on remeshing to solve incompressible turbulent free shear flow near a propeller. Solutions are obtained in primitive variables using a highly accurate finite element approximation on unstructured grids. Turbulence is modeled by a mixing length formulation. Two general purpose error estimators, which take into account swirl and the variation of the eddy viscosity, are presented and applied to the turbulent wake of a propeller. Predictions compare well with experimental measurements. The proposed adaptive scheme is robust, reliable and cost effective.

Robust Speaker Authentication Based on Combined Speech and Voiceprint Recognition

NASA Astrophysics Data System (ADS)

Malcangi, Mario

2009-08-01

Personal authentication is becoming increasingly important in many applications that have to protect proprietary data. Passwords and personal identification numbers (PINs) prove not to be robust enough to ensure that unauthorized people do not use them. Biometric authentication technology may offer a secure, convenient, accurate solution but sometimes fails due to its intrinsically fuzzy nature. This research aims to demonstrate that combining two basic speech processing methods, voiceprint identification and speech recognition, can provide a very high degree of robustness, especially if fuzzy decision logic is used.

Numerical solution of the Saint-Venant equations by an efficient hybrid finite-volume/finite-difference method

NASA Astrophysics Data System (ADS)

Lai, Wencong; Khan, Abdul A.

2018-04-01

A computationally efficient hybrid finite-volume/finite-difference method is proposed for the numerical solution of Saint-Venant equations in one-dimensional open channel flows. The method adopts a mass-conservative finite volume discretization for the continuity equation and a semi-implicit finite difference discretization for the dynamic-wave momentum equation. The spatial discretization of the convective flux term in the momentum equation employs an upwind scheme and the water-surface gradient term is discretized using three different schemes. The performance of the numerical method is investigated in terms of efficiency and accuracy using various examples, including steady flow over a bump, dam-break flow over wet and dry downstream channels, wetting and drying in a parabolic bowl, and dam-break floods in laboratory physical models. Numerical solutions from the hybrid method are compared with solutions from a finite volume method along with analytic solutions or experimental measurements. Comparisons demonstrates that the hybrid method is efficient, accurate, and robust in modeling various flow scenarios, including subcritical, supercritical, and transcritical flows. In this method, the QUICK scheme for the surface slope discretization is more accurate and less diffusive than the center difference and the weighted average schemes.

Intuitive (in)coherence judgments are guided by processing fluency, mood and affect.

PubMed

Sweklej, Joanna; Balas, Robert; Pochwatko, Grzegorz; Godlewska, Małgorzata

2014-01-01

Recently proposed accounts of intuitive judgments of semantic coherence assume that processing fluency results in a positive affective response leading to successful assessment of semantic coherence. The present paper investigates whether processing fluency may indicate semantic incoherence as well. In two studies, we employ a new paradigm in which participants have to detect an incoherent item among semantically coherent words. In Study 1, we show participants accurately indicating an incoherent item despite not being able to provide an accurate solution to coherent words. Further, this effect is modified by affective valence of solution words that are not retrieved from memory. Study 2 replicates those results and extend them by showing that mood moderates incoherence judgments independently of affective valence of solutions. The results support processing fluency account of intuitive semantic coherence judgments and show that it is not fluency per se but fluency variations that drive judgments.

A Multiobjective Interval Programming Model for Wind-Hydrothermal Power System Dispatching Using 2-Step Optimization Algorithm

PubMed Central

Jihong, Qu

2014-01-01

Wind-hydrothermal power system dispatching has received intensive attention in recent years because it can help develop various reasonable plans to schedule the power generation efficiency. But future data such as wind power output and power load would not be accurately predicted and the nonlinear nature involved in the complex multiobjective scheduling model; therefore, to achieve accurate solution to such complex problem is a very difficult task. This paper presents an interval programming model with 2-step optimization algorithm to solve multiobjective dispatching. Initially, we represented the future data into interval numbers and simplified the object function to a linear programming problem to search the feasible and preliminary solutions to construct the Pareto set. Then the simulated annealing method was used to search the optimal solution of initial model. Thorough experimental results suggest that the proposed method performed reasonably well in terms of both operating efficiency and precision. PMID:24895663

A multiobjective interval programming model for wind-hydrothermal power system dispatching using 2-step optimization algorithm.

PubMed

Ren, Kun; Jihong, Qu

2014-01-01

Wind-hydrothermal power system dispatching has received intensive attention in recent years because it can help develop various reasonable plans to schedule the power generation efficiency. But future data such as wind power output and power load would not be accurately predicted and the nonlinear nature involved in the complex multiobjective scheduling model; therefore, to achieve accurate solution to such complex problem is a very difficult task. This paper presents an interval programming model with 2-step optimization algorithm to solve multiobjective dispatching. Initially, we represented the future data into interval numbers and simplified the object function to a linear programming problem to search the feasible and preliminary solutions to construct the Pareto set. Then the simulated annealing method was used to search the optimal solution of initial model. Thorough experimental results suggest that the proposed method performed reasonably well in terms of both operating efficiency and precision.

Cartesian Off-Body Grid Adaption for Viscous Time- Accurate Flow Simulation

NASA Technical Reports Server (NTRS)

Buning, Pieter G.; Pulliam, Thomas H.

2011-01-01

An improved solution adaption capability has been implemented in the OVERFLOW overset grid CFD code. Building on the Cartesian off-body approach inherent in OVERFLOW and the original adaptive refinement method developed by Meakin, the new scheme provides for automated creation of multiple levels of finer Cartesian grids. Refinement can be based on the undivided second-difference of the flow solution variables, or on a specific flow quantity such as vorticity. Coupled with load-balancing and an inmemory solution interpolation procedure, the adaption process provides very good performance for time-accurate simulations on parallel compute platforms. A method of using refined, thin body-fitted grids combined with adaption in the off-body grids is presented, which maximizes the part of the domain subject to adaption. Two- and three-dimensional examples are used to illustrate the effectiveness and performance of the adaption scheme.

A numerical tool for the calculation of non-equilibrium ionisation states in the solar corona and other astrophysical plasma environments

NASA Astrophysics Data System (ADS)

Bradshaw, S. J.

2009-07-01

Context: The effects of non-equilibrium processes on the ionisation state of strongly emitting elements in the solar corona can be extremely difficult to assess and yet they are critically important. For example, there is much interest in dynamic heating events localised in the solar corona because they are believed to be responsible for its high temperature and yet recent work has shown that the hottest (≥107 K) emission predicted to be associated with these events can be observationally elusive due to the difficulty of creating the highly ionised states from which the expected emission arises. This leads to the possibility of observing instruments missing such heating events entirely. Aims: The equations describing the evolution of the ionisaton state are a very stiff system of coupled, partial differential equations whose solution can be numerically challenging and time-consuming. Without access to specialised codes and significant computational resources it is extremely difficult to avoid the assumption of an equilibrium ionisation state even when it clearly cannot be justified. The aim of the current work is to develop a computational tool to allow straightforward calculation of the time-dependent ionisation state for a wide variety of physical circumstances. Methods: A numerical model comprising the system of time-dependent ionisation equations for a particular element and tabulated values of plasma temperature as a function of time is developed. The tabulated values can be the solutions of an analytical model, the output from a numerical code or a set of observational measurements. An efficient numerical method to solve the ionisation equations is implemented. Results: A suite of tests is designed and run to demonstrate that the code provides reliable and accurate solutions for a number of scenarios including equilibration of the ion population and rapid heating followed by thermal conductive cooling. It is found that the solver can evolve the ionisation state to recover exactly the equilibrium state found by an independent, steady-state solver for all temperatures, resolve the extremely small ionisation/recombination timescales associated with rapid temperature changes at high densities, and provide stable and accurate solutions for both dominant and minor ion population fractions. Rapid heating and cooling of low to moderate density plasma is characterised by significant non-equilibrium ionisation conditions. The effective ionisation temperatures are significantly lower than the electron temperature and the values found are in close agreement with the previous work of others. At the very highest densities included in the present study an assumption of equilibrium ionisation is found to be robust. Conclusions: The computational tool presented here provides a straightforward and reliable way to calculate ionisation states for a wide variety of physical circumstances. The numerical code gives results that are accurate and consistent with previous studies, has relatively undemanding computational requirements and is freely available from the author.

Inflection point caustic problems and solutions for high-gain dual-shaped reflectors

NASA Technical Reports Server (NTRS)

Galindo-Israel, Victor; Veruttipong, Thavath; Imbriale, William; Rengarajan, Sembiam

1990-01-01

The singular nature of the uniform geometrical theory of diffraction (UTD) subreflector scattered field at the vicinity of the main reflector edge (for a high-gain antenna design) is investigated. It is shown that the singularity in the UTD edge-diffracted and slope-diffracted fields is due to the reflection distance parameter approaching infinity in the transition functions. While the geometrical optics (GO) and UTD edge-diffracted fields exhibit singularities of the same order, the edge slope-diffracted field singularity is more significant and is substantial for greater subreflector edge tapers. The diffraction analysis of such a subreflector in the vicinity of the main reflector edge has been carried out efficiently and accurately by a stationary phase evaluation of the phi-integral, whereas the theta-integral is carried out numerically. Computational results from UTD and physical optics (PO) analysis of a 34-m ground station dual-shaped reflector confirm the analytical formulations for both circularly symmetric and offset asymmetric subreflectors. It is concluded that the proposed PO(theta)GO(phi) technique can be used to study the spillover or noise temperature characteristics of a high-gain reflector antenna efficiently and accurately.

Squeeze-Film Air Damping of a Five-Axis Electrostatic Bearing for Rotary Micromotors

PubMed Central

Wang, Shunyue; Han, Fengtian; Sun, Boqian; Li, Haixia

2017-01-01

Air-film damping, which dominates over other losses, plays a significant role in the dynamic response of many micro-fabricated devices with a movable mass suspended by various bearing mechanisms. Modeling the damping characteristics accurately will be greatly helpful to the bearing design, control, and test in various micromotor devices. This paper presents the simulated and experimental squeeze-film air damping results of an electrostatic bearing for use in a rotary high-speed micromotor. It is shown that the boundary condition to solve the three-dimensional Reynolds equation, which governs the squeeze-film damping in the air gap between the rotor and its surrounding stator sealed in a three-layer evacuated cavity, behaves with strong cross-axis coupling characteristics. To accurately characterize the damping effect, a set of multiphysics finite-element simulations are performed by computing both the rotor velocity and the distribution of the viscous damping force acting on the rotor. The damping characteristics varying with several key structure parameters are simulated and discussed to optimize the device structure for desirable rotor dynamics. An electrical measurement method is also proposed and applied to validate the numerical results of the damping coefficients experimentally. Given that the frequency response of the electric bearing is critically dependent on the damping coefficients at atmospheric pressure, a solution to the air-film damping measurement problem is presented by taking approximate curve fitting of multi-axis experimental frequency responses. The measured squeeze-film damping coefficients for the five-axis electric bearing agrees well with the numerical solutions. This indicates that numerical multiphysics simulation is an effective method to accurately examine the air-film damping effect for complex device geometry and arbitrary boundary condition. The accurate damping coefficients obtained by FEM simulation will greatly simplify the design of the five-axis bearing control system and facilitate the initial suspension test of the rotor for various micromotor devices. PMID:28505089

Effects of including electrojet turbulence in LFM-RCM simulations of geospace storms

NASA Astrophysics Data System (ADS)

Oppenheim, M. M.; Wiltberger, M. J.; Merkin, V. G.; Zhang, B.; Toffoletto, F.; Wang, W.; Lyon, J.; Liu, J.; Dimant, Y. S.

2016-12-01

Global geospace system simulations need to incorporate nonlinear and small-scale physical processes in order to accurately model storms and other intense events. During times of strong magnetospheric disturbances, large-amplitude electric fields penetrate from the Earth's magnetosphere to the E-region ionosphere where they drive Farley-Buneman instabilities (FBI) that create small-scale plasma density turbulence. This induces nonlinear currents and leads to anomalous electron heating. Current global Magnetosphere-Ionosphere-Thermosphere (MIT) models disregard these effects by assuming simple laminar ionospheric currents. This paper discusses the effects of incorporating accurate turbulent conductivities into MIT models. Recently, we showed in Liu et al. (2016) that during storm-time, turbulence increases the electron temperatures and conductivities more than precipitation. In this talk, we present the effect of adding these effects to the combined Lyon-Fedder-Mobarry (LFM) global MHD magnetosphere simulator and the Rice Convection Model (RCM). The LFM combines a magnetohydrodynamic (MHD) simulation of the magnetosphere with a 2D electrostatic solution of the ionosphere. The RCM uses drift physics to accurately model the inner magnetosphere, including a storm enhanced ring current. The LFM and coupled LFM-RCM simulations have previously shown unrealistically high cross-polar-cap potentials during strong solar wind driving conditions. We have recently implemented an LFM module that modifies the ionospheric conductivity to account for FBI driven anomalous electron heating and non-linear cross-field current enhancements as a function of the predicted ionospheric electric field. We have also improved the LFM-RCM code by making it capable of handling dipole tilts and asymmetric ionospheric solutions. We have tested this new LFM version by simulating the March 17, 2013 geomagnetic storm. These simulations showed a significant reduction in the cross-polar-cap potential during the strongest driving conditions, significant increases in the ionospheric conductivity in the auroral oval, and better agreement with DMSP observations of sub-auroral polarization streams. We conclude that accurate MIT simulations of geospace storms require the inclusion of turbulent conductivities.

Squeeze-Film Air Damping of a Five-Axis Electrostatic Bearing for Rotary Micromotors.

PubMed

Wang, Shunyue; Han, Fengtian; Sun, Boqian; Li, Haixia

2017-05-13

Air-film damping, which dominates over other losses, plays a significant role in the dynamic response of many micro-fabricated devices with a movable mass suspended by various bearing mechanisms. Modeling the damping characteristics accurately will be greatly helpful to the bearing design, control, and test in various micromotor devices. This paper presents the simulated and experimental squeeze-film air damping results of an electrostatic bearing for use in a rotary high-speed micromotor. It is shown that the boundary condition to solve the three-dimensional Reynolds equation, which governs the squeeze-film damping in the air gap between the rotor and its surrounding stator sealed in a three-layer evacuated cavity, behaves with strong cross-axis coupling characteristics. To accurately characterize the damping effect, a set of multiphysics finite-element simulations are performed by computing both the rotor velocity and the distribution of the viscous damping force acting on the rotor. The damping characteristics varying with several key structure parameters are simulated and discussed to optimize the device structure for desirable rotor dynamics. An electrical measurement method is also proposed and applied to validate the numerical results of the damping coefficients experimentally. Given that the frequency response of the electric bearing is critically dependent on the damping coefficients at atmospheric pressure, a solution to the air-film damping measurement problem is presented by taking approximate curve fitting of multi-axis experimental frequency responses. The measured squeeze-film damping coefficients for the five-axis electric bearing agrees well with the numerical solutions. This indicates that numerical multiphysics simulation is an effective method to accurately examine the air-film damping effect for complex device geometry and arbitrary boundary condition. The accurate damping coefficients obtained by FEM simulation will greatly simplify the design of the five-axis bearing control system and facilitate the initial suspension test of the rotor for various micromotor devices.

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.

Extracting Time-Accurate Acceleration Vectors From Nontrivial Accelerometer Arrangements.

PubMed

Franck, Jennifer A; Blume, Janet; Crisco, Joseph J; Franck, Christian

2015-09-01

Sports-related concussions are of significant concern in many impact sports, and their detection relies on accurate measurements of the head kinematics during impact. Among the most prevalent recording technologies are videography, and more recently, the use of single-axis accelerometers mounted in a helmet, such as the HIT system. Successful extraction of the linear and angular impact accelerations depends on an accurate analysis methodology governed by the equations of motion. Current algorithms are able to estimate the magnitude of acceleration and hit location, but make assumptions about the hit orientation and are often limited in the position and/or orientation of the accelerometers. The newly formulated algorithm presented in this manuscript accurately extracts the full linear and rotational acceleration vectors from a broad arrangement of six single-axis accelerometers directly from the governing set of kinematic equations. The new formulation linearizes the nonlinear centripetal acceleration term with a finite-difference approximation and provides a fast and accurate solution for all six components of acceleration over long time periods (>250 ms). The approximation of the nonlinear centripetal acceleration term provides an accurate computation of the rotational velocity as a function of time and allows for reconstruction of a multiple-impact signal. Furthermore, the algorithm determines the impact location and orientation and can distinguish between glancing, high rotational velocity impacts, or direct impacts through the center of mass. Results are shown for ten simulated impact locations on a headform geometry computed with three different accelerometer configurations in varying degrees of signal noise. Since the algorithm does not require simplifications of the actual impacted geometry, the impact vector, or a specific arrangement of accelerometer orientations, it can be easily applied to many impact investigations in which accurate kinematics need to be extracted from single-axis accelerometer data.

A Legendre tau-spectral method for solving time-fractional heat equation with nonlocal conditions.

PubMed

Bhrawy, A H; Alghamdi, M A

2014-01-01

We develop the tau-spectral method to solve the time-fractional heat equation (T-FHE) with nonlocal condition. In order to achieve highly accurate solution of this problem, the operational matrix of fractional integration (described in the Riemann-Liouville sense) for shifted Legendre polynomials is investigated in conjunction with tau-spectral scheme and the Legendre operational polynomials are used as the base function. The main advantage in using the presented scheme is that it converts the T-FHE with nonlocal condition to a system of algebraic equations that simplifies the problem. For demonstrating the validity and applicability of the developed spectral scheme, two numerical examples are presented. The logarithmic graphs of the maximum absolute errors is presented to achieve the exponential convergence of the proposed method. Comparing between our spectral method and other methods ensures that our method is more accurate than those solved similar problem.

A Legendre tau-Spectral Method for Solving Time-Fractional Heat Equation with Nonlocal Conditions

PubMed Central

Bhrawy, A. H.; Alghamdi, M. A.

2014-01-01

We develop the tau-spectral method to solve the time-fractional heat equation (T-FHE) with nonlocal condition. In order to achieve highly accurate solution of this problem, the operational matrix of fractional integration (described in the Riemann-Liouville sense) for shifted Legendre polynomials is investigated in conjunction with tau-spectral scheme and the Legendre operational polynomials are used as the base function. The main advantage in using the presented scheme is that it converts the T-FHE with nonlocal condition to a system of algebraic equations that simplifies the problem. For demonstrating the validity and applicability of the developed spectral scheme, two numerical examples are presented. The logarithmic graphs of the maximum absolute errors is presented to achieve the exponential convergence of the proposed method. Comparing between our spectral method and other methods ensures that our method is more accurate than those solved similar problem. PMID:25057507

A New Indoor Positioning System Architecture Using GPS Signals.

PubMed

Xu, Rui; Chen, Wu; Xu, Ying; Ji, Shengyue

2015-04-29

The pseudolite system is a good alternative for indoor positioning systems due to its large coverage area and accurate positioning solution. However, for common Global Positioning System (GPS) receivers, the pseudolite system requires some modifications of the user terminals. To solve the problem, this paper proposes a new pseudolite-based indoor positioning system architecture. The main idea is to receive real-world GPS signals, repeat each satellite signal and transmit those using indoor transmitting antennas. The transmitted GPS-like signal can be processed (signal acquisition and tracking, navigation data decoding) by the general receiver and thus no hardware-level modification on the receiver is required. In addition, all Tx can be synchronized with each other since one single clock is used in Rx/Tx. The proposed system is simulated using a software GPS receiver. The simulation results show the indoor positioning system is able to provide high accurate horizontal positioning in both static and dynamic situations.

MODFLOW equipped with a new method for the accurate simulation of axisymmetric flow

NASA Astrophysics Data System (ADS)

Samani, N.; Kompani-Zare, M.; Barry, D. A.

2004-01-01

Axisymmetric flow to a well is an important topic of groundwater hydraulics, the simulation of which depends on accurate computation of head gradients. Groundwater numerical models with conventional rectilinear grid geometry such as MODFLOW (in contrast to analytical models) generally have not been used to simulate aquifer test results at a pumping well because they are not designed or expected to closely simulate the head gradient near the well. A scaling method is proposed based on mapping the governing flow equation from cylindrical to Cartesian coordinates, and vice versa. A set of relationships and scales is derived to implement the conversion. The proposed scaling method is then embedded in MODFLOW 2000. To verify the accuracy of the method steady and unsteady flows in confined and unconfined aquifers with fully or partially penetrating pumping wells are simulated and compared with the corresponding analytical solutions. In all cases a high degree of accuracy is achieved.

The analysis of a nonsimilar laminar boundary layer

NASA Technical Reports Server (NTRS)

Stalmach, D. D.; Bertin, J. J.

1978-01-01

A computer code is described which yields accurate solutions for a broad range of laminar, nonsimilar boundary layers, providing the inviscid flow field is known. The boundary layer may be subject to mass injection for perfect-gas, nonreacting flows. If no mass injection is present, the code can be used with either perfect-gas or real-gas thermodynamic models. Solutions, ranging from two-dimensional similarity solutions to solutions for the boundary layer on the Space Shuttle Orbiter during reentry conditions, have been obtained with the code. Comparisons of these solutions, and others, with solutions presented in the literature; and with solutions obtained from other codes, demonstrate the accuracy of the present code.

Predicting hydration free energies with a hybrid QM/MM approach

PubMed Central

König, Gerhard; Pickard, Frank C.; Mei, Ye; Brooks, Bernard R.

2014-01-01

The correct representation of solute-water interactions is essential for the accurate simulation of most biological phenomena. Several highly accurate quantum methods are available to deal with solvation by using both implicit and explicit solvents. So far, however, most evaluations of those methods were based on a single conformation, which neglects solute entropy. Here, we present the first test of a novel approach to determine hydration free energies that uses molecular mechanics (MM) to sample phase space and quantum mechanics (QM) to evaluate the potential energies. Free energies are determined by using re-weighting with the Non-Boltzmann Bennett (NBB) method. In this context, the method is referred to as QM-NBB. Based on snapshots from MM sampling and accounting for their correct Boltzmann weight, it is possible to obtain hydration free energies that incorporate the effect of solute entropy. We evaluate the performance of several QM implicit solvent models, as well as explicit solvent QM/MM for the blind subset of the SAMPL4 hydration free energy challenge. While classical free energy simulations with molecular dynamics give root mean square deviations (RMSD) of 2.8 and 2.3 kcal/mol, the hybrid approach yields an improved RMSD of 1.6 kcal/mol. By selecting an appropriate functional and basis set, the RMSD can be reduced to 1 kcal/mol for calculations based on a single conformation. Results for a selected set of challenging molecules imply that this RMSD can be further reduced by using NBB to reweight MM trajectories with the SMD implicit solvent model. PMID:24504703

Does an electronic continuum correction improve effective short-range ion-ion interactions in aqueous solution?

NASA Astrophysics Data System (ADS)

Bruce, Ellen E.; van der Vegt, Nico F. A.

2018-06-01

Non-polarizable force fields for hydrated ions not always accurately describe short-range ion-ion interactions, frequently leading to artificial ion clustering in bulk aqueous solutions. This can be avoided by adjusting the nonbonded anion-cation or cation-water Lennard-Jones parameters. This approach has been successfully applied to different systems, but the parameterization is demanding owing to the necessity of separate investigations of each ion pair. Alternatively, polarization effects may effectively be accounted for using the electronic continuum correction (ECC) of Leontyev et al. [J. Chem. Phys. 119, 8024 (2003)], which involves scaling the ionic charges with the inverse square-root of the water high-frequency dielectric permittivity. ECC has proven to perform well for monovalent salts as well as for divalent salts in water. Its performance, however, for multivalent salts with higher valency remains unexplored. The present work illustrates the applicability of the ECC model to trivalent K3PO4 and divalent K2HPO4 in water. We demonstrate that the ECC models, without additional tuning of force field parameters, provide an accurate description of water-mediated interactions between salt ions. This results in predictions of the osmotic coefficients of aqueous K3PO4 and K2HPO4 solutions in good agreement with experimental data. Analysis of ion pairing thermodynamics in terms of contact ion pair (CIP), solvent-separated ion pair, and double solvent-separated ion pair contributions shows that potassium-phosphate CIP formation is stronger with trivalent than with divalent phosphate ions.

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

NASA Astrophysics Data System (ADS)

König, Gerhard; Pickard, Frank C.; Mei, Ye; Brooks, Bernard R.

2014-03-01

The correct representation of solute-water interactions is essential for the accurate simulation of most biological phenomena. Several highly accurate quantum methods are available to deal with solvation by using both implicit and explicit solvents. So far, however, most evaluations of those methods were based on a single conformation, which neglects solute entropy. Here, we present the first test of a novel approach to determine hydration free energies that uses molecular mechanics (MM) to sample phase space and quantum mechanics (QM) to evaluate the potential energies. Free energies are determined by using re-weighting with the Non-Boltzmann Bennett (NBB) method. In this context, the method is referred to as QM-NBB. Based on snapshots from MM sampling and accounting for their correct Boltzmann weight, it is possible to obtain hydration free energies that incorporate the effect of solute entropy. We evaluate the performance of several QM implicit solvent models, as well as explicit solvent QM/MM for the blind subset of the SAMPL4 hydration free energy challenge. While classical free energy simulations with molecular dynamics give root mean square deviations (RMSD) of 2.8 and 2.3 kcal/mol, the hybrid approach yields an improved RMSD of 1.6 kcal/mol. By selecting an appropriate functional and basis set, the RMSD can be reduced to 1 kcal/mol for calculations based on a single conformation. Results for a selected set of challenging molecules imply that this RMSD can be further reduced by using NBB to reweight MM trajectories with the SMD implicit solvent model.

Apparatus for use in rapid and accurate controlled-potential coulometric analysis

DOEpatents

Frazzini, Thomas L.; Holland, Michael K.; Pietri, Charles E.; Weiss, Jon R.

1981-01-01

An apparatus for controlled-potential coulometric analysis of a solution includes a cell to contain the solution to be analyzed and a plurality of electrodes to contact the solution in the cell. Means are provided to stir the solution and to control the atmosphere above it. A potentiostat connected to the electrodes controls potential differences among the electrodes. An electronic circuit connected to the potentiostat provides analog-to-digital conversion and displays a precise count of charge transfer during a desired chemical process. This count provides a measure of the amount of an unknown substance in the solution.

Grid adaption using Chimera composite overlapping meshes

NASA Technical Reports Server (NTRS)

Kao, Kai-Hsiung; Liou, Meng-Sing; Chow, Chuen-Yen

1993-01-01

The objective of this paper is to perform grid adaptation using composite over-lapping meshes in regions of large gradient to capture the salient features accurately during computation. The Chimera grid scheme, a multiple overset mesh technique, is used in combination with a Navier-Stokes solver. The numerical solution is first converged to a steady state based on an initial coarse mesh. Solution-adaptive enhancement is then performed by using a secondary fine grid system which oversets on top of the base grid in the high-gradient region, but without requiring the mesh boundaries to join in any special way. Communications through boundary interfaces between those separated grids are carried out using tri-linear interpolation. Applications to the Euler equations for shock reflections and to a shock wave/boundary layer interaction problem are tested. With the present method, the salient features are well resolved.

Fixed-node quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Anderson, James B.

Quantum Monte Carlo methods cannot at present provide exact solutions of the Schrödinger equation for systems with more than a few electrons. But, quantum Monte Carlo calculations can provide very low energy, highly accurate solutions for many systems ranging up to several hundred electrons. These systems include atoms such as Be and Fe, molecules such as H2O, CH4, and HF, and condensed materials such as solid N2 and solid silicon. The quantum Monte Carlo predictions of their energies and structures may not be `exact', but they are the best available. Most of the Monte Carlo calculations for these systems have been carried out using approximately correct fixed nodal hypersurfaces and they have come to be known as `fixed-node quantum Monte Carlo' calculations. In this paper we review these `fixed node' calculations and the accuracies they yield.

The effect of low velocity impact in the strength characteristics of composite materials laminates

NASA Technical Reports Server (NTRS)

Liebowitz, H.

1983-01-01

The nonlinear vibration response of a double cantilevered beam subjected to pulse loading over a central sector is studied. The initial response is generated in detail to ascertain the energetics of the response. The total energy is used as a gauge of the stability and accuracy of the solution. It is shown that to obtain accurate and stable initial solutions an extremely high spatial and time resolution is required. This requirement was only evident through an examination of the energy of the system. It is proposed, therefore, to use the total energy of the system as a necessary stability and accuracy criterion for the nonlinear response of conservative systems. The results also demonstrate that even for moderate nonlinearities, the effects of membrane forces have a significant influence on the system.

Fiber-integrated refractive index sensor based on a diced Fabry-Perot micro-resonator.

PubMed

Suntsov, Sergiy; Rüter, Christian E; Schipkowski, Tom; Kip, Detlef

2017-11-20

We report on a fiber-integrated refractive index sensor based on a Fabry-Perot micro-resonator fabricated using simple diamond blade dicing of a single-mode step-index fiber. The performance of the device has been tested for the refractive index measurements of sucrose solutions as well as in air. The device shows a sensitivity of 1160 nm/RIU (refractive index unit) at a wavelength of 1.55 μm and a temperature cross-sensitivity of less than 10 -7   RIU/°C. Based on evaluation of the broadband reflection spectra, refractive index steps of 10 -5 of the solutions were accurately measured. The conducted coating of the resonator sidewalls with layers of a high-index material with real-time reflection spectrum monitoring could help to significantly improve the sensor performance.

Grid adaptation using chimera composite overlapping meshes

NASA Technical Reports Server (NTRS)

Kao, Kai-Hsiung; Liou, Meng-Sing; Chow, Chuen-Yen

1994-01-01

The objective of this paper is to perform grid adaptation using composite overlapping meshes in regions of large gradient to accurately capture the salient features during computation. The chimera grid scheme, a multiple overset mesh technique, is used in combination with a Navier-Stokes solver. The numerical solution is first converged to a steady state based on an initial coarse mesh. Solution-adaptive enhancement is then performed by using a secondary fine grid system which oversets on top of the base grid in the high-gradient region, but without requiring the mesh boundaries to join in any special way. Communications through boundary interfaces between those separated grids are carried out using trilinear interpolation. Application to the Euler equations for shock reflections and to shock wave/boundary layer interaction problem are tested. With the present method, the salient features are well-resolved.

Grid adaptation using Chimera composite overlapping meshes

NASA Technical Reports Server (NTRS)

Kao, Kai-Hsiung; Liou, Meng-Sing; Chow, Chuen-Yen

1993-01-01

The objective of this paper is to perform grid adaptation using composite over-lapping meshes in regions of large gradient to capture the salient features accurately during computation. The Chimera grid scheme, a multiple overset mesh technique, is used in combination with a Navier-Stokes solver. The numerical solution is first converged to a steady state based on an initial coarse mesh. Solution-adaptive enhancement is then performed by using a secondary fine grid system which oversets on top of the base grid in the high-gradient region, but without requiring the mesh boundaries to join in any special way. Communications through boundary interfaces between those separated grids are carried out using tri-linear interpolation. Applications to the Euler equations for shock reflections and to a shock wave/boundary layer interaction problem are tested. With the present method, the salient features are well resolved.

A second-order cell-centered Lagrangian ADER-MOOD finite volume scheme on multidimensional unstructured meshes for hydrodynamics

NASA Astrophysics Data System (ADS)

Boscheri, Walter; Dumbser, Michael; Loubère, Raphaël; Maire, Pierre-Henri

2018-04-01

In this paper we develop a conservative cell-centered Lagrangian finite volume scheme for the solution of the hydrodynamics equations on unstructured multidimensional grids. The method is derived from the Eucclhyd scheme discussed in [47,43,45]. It is second-order accurate in space and is combined with the a posteriori Multidimensional Optimal Order Detection (MOOD) limiting strategy to ensure robustness and stability at shock waves. Second-order of accuracy in time is achieved via the ADER (Arbitrary high order schemes using DERivatives) approach. A large set of numerical test cases is proposed to assess the ability of the method to achieve effective second order of accuracy on smooth flows, maintaining an essentially non-oscillatory behavior on discontinuous profiles, general robustness ensuring physical admissibility of the numerical solution, and precision where appropriate.

Miniature wide field-of-view star trackers for spacecraft attitude sensing and navigation

NASA Technical Reports Server (NTRS)

Mccarty, William; Curtis, Eric; Hull, Anthony; Morgan, William

1993-01-01

Introducing a family of miniature, wide field-of-view star trackers for low cost, high performance spacecraft attitude determination and navigation applications. These devices, derivative of the WFOV Star Tracker Camera developed cooperatively by OCA Applied Optics and the Lawrence Livermore National Laboratory for the Brilliant Pebbles program, offer a suite of options addressing a wide range of spacecraft attitude measurement and control requirements. These sensors employ much wider fields than are customary (ranging between 20 and 60 degrees) to assure enough bright stars for quick and accurate attitude determinations without long integration intervals. The key benefit of this approach are light weight, low power, reduced data processing loads and high information carrier rates for wide ACS bandwidths. Devices described range from the proven OCA/LLNL WFOV Star Tracker Camera (a low-cost, space-qualified star-field imager utilizing the spacecraft's own computer and centroiding and position-finding), to a new autonomous subsystem design featuring dual-redundant cameras and completely self-contained star-field data processing with output quaternion solutions accurate to 100 micro-rad, 3 sigma, for stand-alone applications.

Critical infrastructure monitoring using UAV imagery

NASA Astrophysics Data System (ADS)

Maltezos, Evangelos; Skitsas, Michael; Charalambous, Elisavet; Koutras, Nikolaos; Bliziotis, Dimitris; Themistocleous, Kyriacos

2016-08-01

The constant technological evolution in Computer Vision enabled the development of new techniques which in conjunction with the use of Unmanned Aerial Vehicles (UAVs) may extract high quality photogrammetric products for several applications. Dense Image Matching (DIM) is a Computer Vision technique that can generate a dense 3D point cloud of an area or object. The use of UAV systems and DIM techniques is not only a flexible and attractive solution to produce accurate and high qualitative photogrammetric results but also is a major contribution to cost effectiveness. In this context, this study aims to highlight the benefits of the use of the UAVs in critical infrastructure monitoring applying DIM. A Multi-View Stereo (MVS) approach using multiple images (RGB digital aerial and oblique images), to fully cover the area of interest, is implemented. The application area is an Olympic venue in Attica, Greece, at an area of 400 acres. The results of our study indicate that the UAV+DIM approach respond very well to the increasingly greater demands for accurate and cost effective applications when provided with, a 3D point cloud and orthomosaic.

Comparison of cell centered and cell vertex scheme in the calculation of high speed compressible flows

NASA Astrophysics Data System (ADS)

Rahman, Syazila; Yusoff, Mohd. Zamri; Hasini, Hasril

2012-06-01

This paper describes the comparison between the cell centered scheme and cell vertex scheme in the calculation of high speed compressible flow properties. The calculation is carried out using Computational Fluid Dynamic (CFD) in which the mass, momentum and energy equations are solved simultaneously over the flow domain. The geometry under investigation consists of a Binnie and Green convergent-divergent nozzle and structured mesh scheme is implemented throughout the flow domain. The finite volume CFD solver employs second-order accurate central differencing scheme for spatial discretization. In addition, the second-order accurate cell-vertex finite volume spatial discretization is also introduced in this case for comparison. The multi-stage Runge-Kutta time integration is implemented for solving a set of non-linear governing equations with variables stored at the vertices. Artificial dissipations used second and fourth order terms with pressure switch to detect changes in pressure gradient. This is important to control the solution stability and capture shock discontinuity. The result is compared with experimental measurement and good agreement is obtained for both cases.

Highly accurate symplectic element based on two variational principles

NASA Astrophysics Data System (ADS)

Qing, Guanghui; Tian, Jia

2018-02-01

For the stability requirement of numerical resultants, the mathematical theory of classical mixed methods are relatively complex. However, generalized mixed methods are automatically stable, and their building process is simple and straightforward. In this paper, based on the seminal idea of the generalized mixed methods, a simple, stable, and highly accurate 8-node noncompatible symplectic element (NCSE8) was developed by the combination of the modified Hellinger-Reissner mixed variational principle and the minimum energy principle. To ensure the accuracy of in-plane stress results, a simultaneous equation approach was also suggested. Numerical experimentation shows that the accuracy of stress results of NCSE8 are nearly the same as that of displacement methods, and they are in good agreement with the exact solutions when the mesh is relatively fine. NCSE8 has advantages of the clearing concept, easy calculation by a finite element computer program, higher accuracy and wide applicability for various linear elasticity compressible and nearly incompressible material problems. It is possible that NCSE8 becomes even more advantageous for the fracture problems due to its better accuracy of stresses.

Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

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

Hölzl, Christoph; Horinek, Dominik, E-mail: dominik.horinek@ur.de; Kibies, Patrick

Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures – while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatmentmore » of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute’s response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.« less

A strategy for reducing gross errors in the generalized Born models of implicit solvation

PubMed Central

Onufriev, Alexey V.; Sigalov, Grigori

2011-01-01

The “canonical” generalized Born (GB) formula [C. Still, A. Tempczyk, R. C. Hawley, and T. Hendrickson, J. Am. Chem. Soc. 112, 6127 (1990)] is known to provide accurate estimates for total electrostatic solvation energies ΔGel of biomolecules if the corresponding effective Born radii are accurate. Here we show that even if the effective Born radii are perfectly accurate, the canonical formula still exhibits significant number of gross errors (errors larger than 2kBT relative to numerical Poisson equation reference) in pairwise interactions between individual atomic charges. Analysis of exact analytical solutions of the Poisson equation (PE) for several idealized nonspherical geometries reveals two distinct spatial modes of the PE solution; these modes are also found in realistic biomolecular shapes. The canonical GB Green function misses one of two modes seen in the exact PE solution, which explains the observed gross errors. To address the problem and reduce gross errors of the GB formalism, we have used exact PE solutions for idealized nonspherical geometries to suggest an alternative analytical Green function to replace the canonical GB formula. The proposed functional form is mathematically nearly as simple as the original, but depends not only on the effective Born radii but also on their gradients, which allows for better representation of details of nonspherical molecular shapes. In particular, the proposed functional form captures both modes of the PE solution seen in nonspherical geometries. Tests on realistic biomolecular structures ranging from small peptides to medium size proteins show that the proposed functional form reduces gross pairwise errors in all cases, with the amount of reduction varying from more than an order of magnitude for small structures to a factor of 2 for the largest ones. PMID:21528947

Physical properties of aqueous solutions of a thermo-responsive neutral copolymer and an anionic surfactant: turbidity and small-angle neutron scattering studies.

PubMed

Galant, Céline; Kjøniksen, Anna-Lena; Knudsen, Kenneth D; Helgesen, Geir; Lund, Reidar; Laukkanen, Antti; Tenhu, Heikki; Nyström, Bo

2005-08-16

Aqueous mixtures of the anionic sodium dodecyl sulfate (SDS) surfactant and thermo-responsive poly(N-vinylcaprolactam) chains grafted with omega-methoxy poly(ethylene oxide) undecyl alpha-methacrylate (PVCL-g-C11EO42) have been characterized using turbidimetry and small-angle neutron scattering (SANS). Turbidity measurements show that the addition of SDS to a dilute aqueous copolymer solution (1.0 wt %) induces an increase of the cloud point (CP) value and a decrease of the turbidity at high temperatures. In parallel, SANS results show a decrease of both the average distance between chains and the global size of the objects in solution at high temperatures as the SDS concentration is increased. Combination of these findings reveals that the presence of SDS in the PVCL-g-C11EO42 solutions (1.0 wt %) promotes the formation of smaller aggregates and, consequently, leads to a more homogeneous distribution of the chains in solution upon heating of the mixtures. Moreover, the SANS data results show that the internal structure of the formed aggregates becomes more swollen as the SDS concentration increases. On the other hand, the addition of moderate amounts of SDS (up to 4 mm) to a semidilute copolymer solution (5.0 wt %) gives rise to a more pronounced aggregation as the temperature rises; turbidity and SANS studies reveal in this case a decrease of the CP value and an increase of the scattered intensity at low q. The overall picture that emerges from this study is that the degree of aggregation can be accurately tuned by varying parameters such as the temperature, level of surfactant addition, and polymer concentration.

Tissue Adhesives for Battlefield Hemorrhage Control. Phase II.

DTIC Science & Technology

1997-04-01

adhesive, it became necessary to identify and quantify the constituents in the preparation solution to ensure accurate production of the agent...weights. Standard 0.05% concentrated solutions of Blue Dextrin (2000K), g-Globulin (150K), Bovine Serum Albumin (66.3K) and Myoglobin (17.6K). Figure 2...34 of the components. These were used later to identify the constituents when placed together in solution. The HPLC analyses were performed with the

[High performance liquid chromatogram (HPLC) determination of adenosine phosphates in rat myocardium].

PubMed

Miao, Yu; Wang, Cheng-long; Yin, Hui-jun; Shi, Da-zhuo; Chen, Ke-ji

2005-04-18

To establish method for the quantitative determination of adenosine phosphates in rat myocardium by optimized high performance liquid chromatogram (HPLC). ODS HYPERSIL C(18) column and a mobile phase of 50 mmol/L tribasic potassium phosphate buffer solution (pH 6.5), with UV detector at 254 nm were used. The average recovery rates of myocardial adenosine triphosphate (ATP), adenosine diphosphate (ADP) and adenosine monophosphate (AMP) were 99%-107%, 96%-104% and 95%-119%, respectively; relative standard deviations (RSDs) of within-day and between-days were less than 1.5% and 5.1%, respectively. The method is simple, rapid and accurate, and can be used to analyse the adenosine phosphates in myocardium.