Power transformations improve interpolation of grids for molecular mechanics interaction energies.

PubMed

Minh, David D L

2018-02-18

A common strategy for speeding up molecular docking calculations is to precompute nonbonded interaction energies between a receptor molecule and a set of three-dimensional grids. The grids are then interpolated to compute energies for ligand atoms in many different binding poses. Here, I evaluate a smoothing strategy of taking a power transformation of grid point energies and inverse transformation of the result from trilinear interpolation. For molecular docking poses from 85 protein-ligand complexes, this smoothing procedure leads to significant accuracy improvements, including an approximately twofold reduction in the root mean square error at a grid spacing of 0.4 Å and retaining the ability to rank docking poses even at a grid spacing of 0.7 Å. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Homogeneity and EPR metrics for assessment of regular grids used in CW EPR powder simulations.

PubMed

Crăciun, Cora

2014-08-01

CW EPR powder spectra may be approximated numerically using a spherical grid and a Voronoi tessellation-based cubature. For a given spin system, the quality of simulated EPR spectra depends on the grid type, size, and orientation in the molecular frame. In previous work, the grids used in CW EPR powder simulations have been compared mainly from geometric perspective. However, some grids with similar homogeneity degree generate different quality simulated spectra. This paper evaluates the grids from EPR perspective, by defining two metrics depending on the spin system characteristics and the grid Voronoi tessellation. The first metric determines if the grid points are EPR-centred in their Voronoi cells, based on the resonance magnetic field variations inside these cells. The second metric verifies if the adjacent Voronoi cells of the tessellation are EPR-overlapping, by computing the common range of their resonance magnetic field intervals. Beside a series of well known regular grids, the paper investigates a modified ZCW grid and a Fibonacci spherical code, which are new in the context of EPR simulations. For the investigated grids, the EPR metrics bring more information than the homogeneity quantities and are better related to the grids' EPR behaviour, for different spin system symmetries. The metrics' efficiency and limits are finally verified for grids generated from the initial ones, by using the original or magnetic field-constraint variants of the Spherical Centroidal Voronoi Tessellation method. Copyright © 2014 Elsevier Inc. All rights reserved.

Molecular docking based screening of compounds against VP40 from Ebola virus.

PubMed

M Alam El-Din, Hanaa; A Loutfy, Samah; Fathy, Nasra; H Elberry, Mostafa; M Mayla, Ahmed; Kassem, Sara; Naqvi, Asif

2016-01-01

Ebola virus causes severe and often fatal hemorrhagic fevers in humans. The 2014 Ebola epidemic affected multiple countries. The virus matrix protein (VP40) plays a central role in virus assembly and budding. Since there is no FDA-approved vaccine or medicine against Ebola viral infection, discovering new compounds with different binding patterns against it is required. Therefore, we aim to identify small molecules that target the Arg 134 RNA binding and active site of VP40 protein. 1800 molecules were retrieved from PubChem compound database based on Structure Similarity and Conformers of pyrimidine-2, 4-dione. Molecular docking approach using Lamarckian Genetic Algorithm was carried out to find the potent inhibitors for VP40 based on calculated ligand-protein pairwise interaction energies. The grid maps representing the protein were calculated using auto grid and grid size was set to 60*60*60 points with grid spacing of 0.375 Ǻ. Ten independent docking runs were carried out for each ligand and results were clustered according to the 1.0 Ǻ RMSD criteria. The post-docking analysis showed that binding energies ranged from -8.87 to 0.6 Kcal/mol. We report 7 molecules, which showed promising ADMET results, LD-50, as well as H-bond interaction in the binding pocket. The small molecules discovered could act as potential inhibitors for VP40 and could interfere with virus assembly and budding process.

Molecular docking based screening of compounds against VP40 from Ebola virus

PubMed Central

M Alam El-Din, Hanaa; A. Loutfy, Samah; Fathy, Nasra; H Elberry, Mostafa; M Mayla, Ahmed; Kassem, Sara; Naqvi, Asif

2016-01-01

Ebola virus causes severe and often fatal hemorrhagic fevers in humans. The 2014 Ebola epidemic affected multiple countries. The virus matrix protein (VP40) plays a central role in virus assembly and budding. Since there is no FDA-approved vaccine or medicine against Ebola viral infection, discovering new compounds with different binding patterns against it is required. Therefore, we aim to identify small molecules that target the Arg 134 RNA binding and active site of VP40 protein. 1800 molecules were retrieved from PubChem compound database based on Structure Similarity and Conformers of pyrimidine-2, 4-dione. Molecular docking approach using Lamarckian Genetic Algorithm was carried out to find the potent inhibitors for VP40 based on calculated ligand-protein pairwise interaction energies. The grid maps representing the protein were calculated using auto grid and grid size was set to 60*60*60 points with grid spacing of 0.375 Ǻ. Ten independent docking runs were carried out for each ligand and results were clustered according to the 1.0 Ǻ RMSD criteria. The post-docking analysis showed that binding energies ranged from -8.87 to 0.6 Kcal/mol. We report 7 molecules, which showed promising ADMET results, LD-50, as well as H-bond interaction in the binding pocket. The small molecules discovered could act as potential inhibitors for VP40 and could interfere with virus assembly and budding process. PMID:28149054

A DICOM-based 2nd generation Molecular Imaging Data Grid implementing the IHE XDS-i integration profile.

PubMed

Lee, Jasper; Zhang, Jianguo; Park, Ryan; Dagliyan, Grant; Liu, Brent; Huang, H K

2012-07-01

A Molecular Imaging Data Grid (MIDG) was developed to address current informatics challenges in archival, sharing, search, and distribution of preclinical imaging studies between animal imaging facilities and investigator sites. This manuscript presents a 2nd generation MIDG replacing the Globus Toolkit with a new system architecture that implements the IHE XDS-i integration profile. Implementation and evaluation were conducted using a 3-site interdisciplinary test-bed at the University of Southern California. The 2nd generation MIDG design architecture replaces the initial design's Globus Toolkit with dedicated web services and XML-based messaging for dedicated management and delivery of multi-modality DICOM imaging datasets. The Cross-enterprise Document Sharing for Imaging (XDS-i) integration profile from the field of enterprise radiology informatics was adopted into the MIDG design because streamlined image registration, management, and distribution dataflow are likewise needed in preclinical imaging informatics systems as in enterprise PACS application. Implementation of the MIDG is demonstrated at the University of Southern California Molecular Imaging Center (MIC) and two other sites with specified hardware, software, and network bandwidth. Evaluation of the MIDG involves data upload, download, and fault-tolerance testing scenarios using multi-modality animal imaging datasets collected at the USC Molecular Imaging Center. The upload, download, and fault-tolerance tests of the MIDG were performed multiple times using 12 collected animal study datasets. Upload and download times demonstrated reproducibility and improved real-world performance. Fault-tolerance tests showed that automated failover between Grid Node Servers has minimal impact on normal download times. Building upon the 1st generation concepts and experiences, the 2nd generation MIDG system improves accessibility of disparate animal-model molecular imaging datasets to users outside a molecular imaging facility's LAN using a new architecture, dataflow, and dedicated DICOM-based management web services. Productivity and efficiency of preclinical research for translational sciences investigators has been further streamlined for multi-center study data registration, management, and distribution.

Sealife: a semantic grid browser for the life sciences applied to the study of infectious diseases.

PubMed

Schroeder, Michael; Burger, Albert; Kostkova, Patty; Stevens, Robert; Habermann, Bianca; Dieng-Kuntz, Rose

2006-01-01

The objective of Sealife is the conception and realisation of a semantic Grid browser for the life sciences, which will link the existing Web to the currently emerging eScience infrastructure. The SeaLife Browser will allow users to automatically link a host of Web servers and Web/Grid services to the Web content he/she is visiting. This will be accomplished using eScience's growing number of Web/Grid Services and its XML-based standards and ontologies. The browser will identify terms in the pages being browsed through the background knowledge held in ontologies. Through the use of Semantic Hyperlinks, which link identified ontology terms to servers and services, the SeaLife Browser will offer a new dimension of context-based information integration. In this paper, we give an overview over the different components of the browser and their interplay. This SeaLife Browser will be demonstrated within three application scenarios in evidence-based medicine, literature & patent mining, and molecular biology, all relating to the study of infectious diseases. The three applications vertically integrate the molecule/cell, the tissue/organ and the patient/population level by covering the analysis of high-throughput screening data for endocytosis (the molecular entry pathway into the cell), the expression of proteins in the spatial context of tissue and organs, and a high-level library on infectious diseases designed for clinicians and their patients. For more information see http://www.biote.ctu-dresden.de/sealife.

Grid-based Molecular Footprint Comparison Method for Docking and De Novo Design: Application to HIVgp41

PubMed Central

Mukherjee, Sudipto; Rizzo, Robert C.

2014-01-01

Scoring functions are a critically important component of computer-aided screening methods for the identification of lead compounds during early stages of drug discovery. Here, we present a new multi-grid implementation of the footprint similarity (FPS) scoring function that was recently developed in our laboratory which has proven useful for identification of compounds which bind to a protein on a per-residue basis in a way that resembles a known reference. The grid-based FPS method is much faster than its Cartesian-space counterpart which makes it computationally tractable for on-the-fly docking, virtual screening, or de novo design. In this work, we establish that: (i) relatively few grids can be used to accurately approximate Cartesian space footprint similarity, (ii) the method yields improved success over the standard DOCK energy function for pose identification across a large test set of experimental co-crystal structures, for crossdocking, and for database enrichment, and (iii) grid-based FPS scoring can be used to tailor construction of new molecules to have specific properties, as demonstrated in a series of test cases targeting the viral protein HIVgp41. The method will be made available in the program DOCK6. PMID:23436713

Nonequilibrium flows with smooth particle applied mechanics

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

Kum, Oyeon

1995-07-01

Smooth particle methods are relatively new methods for simulating solid and fluid flows through they have a 20-year history of solving complex hydrodynamic problems in astrophysics, such as colliding planets and stars, for which correct answers are unknown. The results presented in this thesis evaluate the adaptability or fitness of the method for typical hydrocode production problems. For finite hydrodynamic systems, boundary conditions are important. A reflective boundary condition with image particles is a good way to prevent a density anomaly at the boundary and to keep the fluxes continuous there. Boundary values of temperature and velocity can be separatelymore » controlled. The gradient algorithm, based on differentiating the smooth particle expression for (uρ) and (Tρ), does not show numerical instabilities for the stress tensor and heat flux vector quantities which require second derivatives in space when Fourier`s heat-flow law and Newton`s viscous force law are used. Smooth particle methods show an interesting parallel linking to them to molecular dynamics. For the inviscid Euler equation, with an isentropic ideal gas equation of state, the smooth particle algorithm generates trajectories isomorphic to those generated by molecular dynamics. The shear moduli were evaluated based on molecular dynamics calculations for the three weighting functions, B spline, Lucy, and Cusp functions. The accuracy and applicability of the methods were estimated by comparing a set of smooth particle Rayleigh-Benard problems, all in the laminar regime, to corresponding highly-accurate grid-based numerical solutions of continuum equations. Both transient and stationary smooth particle solutions reproduce the grid-based data with velocity errors on the order of 5%. The smooth particle method still provides robust solutions at high Rayleigh number where grid-based methods fails.« less

Age, size, and position of H ii regions in the Galaxy. Expansion of ionized gas in turbulent molecular clouds

NASA Astrophysics Data System (ADS)

Tremblin, P.; Anderson, L. D.; Didelon, P.; Raga, A. C.; Minier, V.; Ntormousi, E.; Pettitt, A.; Pinto, C.; Samal, M. R.; Schneider, N.; Zavagno, A.

2014-08-01

Aims: This work aims to improve the current understanding of the interaction between H ii regions and turbulent molecular clouds. We propose a new method to determine the age of a large sample of OB associations by investigating the development of their associated H ii regions in the surrounding turbulent medium. Methods: Using analytical solutions, one-dimensional (1D), and three-dimensional (3D) simulations, we constrained the expansion of the ionized bubble depending on the turbulence level of the parent molecular cloud. A grid of 1D simulations was then computed in order to build isochrone curves for H ii regions in a pressure-size diagram. This grid of models allowed us to date a large sample of OB associations that we obtained from the H ii Region Discovery Survey (HRDS). Results: Analytical solutions and numerical simulations showed that the expansion of H ii regions is slowed down by the turbulence up to the point where the pressure of the ionized gas is in a quasi-equilibrium with the turbulent ram pressure. Based on this result, we built a grid of 1D models of the expansion of H ii regions in a profile based on Larson's laws. We take the 3D turbulence into account with an effective 1D temperature profile. The ages estimated by the isochrones of this grid agree well with literature values of well known regions such as Rosette, RCW 36, RCW 79, and M 16. We thus propose that this method can be used to find ages of young OB associations through the Galaxy and also in nearby extra-galactic sources.

A Molecular Dynamics Simulation of the Turbulent Couette Minimal Flow Unit

NASA Astrophysics Data System (ADS)

Smith, Edward

2016-11-01

What happens to turbulent motions below the Kolmogorov length scale? In order to explore this question, a 300 million molecule Molecular Dynamics (MD) simulation is presented for the minimal Couette channel in which turbulence can be sustained. The regeneration cycle and turbulent statistics show excellent agreement to continuum based computational fluid dynamics (CFD) at Re=400. As MD requires only Newton's laws and a form of inter-molecular potential, it captures a much greater range of phenomena without requiring the assumptions of Newton's law of viscosity, thermodynamic equilibrium, fluid isotropy or the limitation of grid resolution. The fundamental nature of MD means it is uniquely placed to explore the nature of turbulent transport. A number of unique insights from MD are presented, including energy budgets, sub-grid turbulent energy spectra, probability density functions, Lagrangian statistics and fluid wall interactions. EPSRC Post Doctoral Prize Fellowship.

Ab initio molecular simulations with numeric atom-centered orbitals

NASA Astrophysics Data System (ADS)

Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xinguo; Reuter, Karsten; Scheffler, Matthias

2009-11-01

We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute "ab initio molecular simulations" (FHI-aims) computer program package. Its comprehensive description should be relevant to any other first-principles implementation based on NAOs. The focus here is on density-functional theory (DFT) in the local and semilocal (generalized gradient) approximations, but an extension to hybrid functionals, Hartree-Fock theory, and MP2/GW electron self-energies for total energies and excited states is possible within the same underlying algorithms. An all-electron/full-potential treatment that is both computationally efficient and accurate is achieved for periodic and cluster geometries on equal footing, including relaxation and ab initio molecular dynamics. We demonstrate the construction of transferable, hierarchical basis sets, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set. Since all basis functions are strictly localized, the otherwise computationally dominant grid-based operations scale as O(N) with system size N. Together with a scalar-relativistic treatment, the basis sets provide access to all elements from light to heavy. Both low-communication parallelization of all real-space grid based algorithms and a ScaLapack-based, customized handling of the linear algebra for all matrix operations are possible, guaranteeing efficient scaling (CPU time and memory) up to massively parallel computer systems with thousands of CPUs.

HIGH VOLTAGE ION SOURCE

DOEpatents

Luce, J.S.

1960-04-19

A device is described for providing a source of molecular ions having a large output current and with an accelerated energy of the order of 600 kv. Ions are produced in an ion source which is provided with a water-cooled source grid of metal to effect maximum recombination of atomic ions to molecular ions. A very high accelerating voltage is applied to withdraw and accelerate the molecular ions from the source, and means are provided for dumping the excess electrons at the lowest possible potentials. An accelerating grid is placed adjacent to the source grid and a slotted, grounded accelerating electrode is placed adjacent to the accelerating grid. A potential of about 35 kv is maintained between the source grid and accelerating grid, and a potential of about 600 kv is maintained between the accelerating grid and accelerating electrode. In order to keep at a minimum the large number of oscillating electrons which are created when such high voltages are employed in the vicinity of a strong magnetic field, a plurality of high voltage cascaded shields are employed with a conventional electron dumping system being employed between each shield so as to dump the electrons at the lowest possible potential rather than at 600 kv.

A two-dimensional spectrum analysis for sedimentation velocity experiments of mixtures with heterogeneity in molecular weight and shape.

PubMed

Brookes, Emre; Cao, Weiming; Demeler, Borries

2010-02-01

We report a model-independent analysis approach for fitting sedimentation velocity data which permits simultaneous determination of shape and molecular weight distributions for mono- and polydisperse solutions of macromolecules. Our approach allows for heterogeneity in the frictional domain, providing a more faithful description of the experimental data for cases where frictional ratios are not identical for all components. Because of increased accuracy in the frictional properties of each component, our method also provides more reliable molecular weight distributions in the general case. The method is based on a fine grained two-dimensional grid search over s and f/f (0), where the grid is a linear combination of whole boundary models represented by finite element solutions of the Lamm equation with sedimentation and diffusion parameters corresponding to the grid points. A Monte Carlo approach is used to characterize confidence limits for the determined solutes. Computational algorithms addressing the very large memory needs for a fine grained search are discussed. The method is suitable for globally fitting multi-speed experiments, and constraints based on prior knowledge about the experimental system can be imposed. Time- and radially invariant noise can be eliminated. Serial and parallel implementations of the method are presented. We demonstrate with simulated and experimental data of known composition that our method provides superior accuracy and lower variance fits to experimental data compared to other methods in use today, and show that it can be used to identify modes of aggregation and slow polymerization.

Smoothed-particle hydrodynamics and nonequilibrium molecular dynamics

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

Hoover, W. G.; Hoover, C. G.

1993-08-01

Gingold, Lucy, and Monaghan invented a grid-free version of continuum mechanics ``smoothed-particle hydrodynamics,`` in 1977. It is a likely contributor to ``hybrid`` simulations combining atomistic and continuum simulations. We describe applications of this particle-based continuum technique from the closely-related standpoint of nonequilibrium molecular dynamics. We compare chaotic Lyapunov spectra for atomistic solids and fluids with those which characterize a two-dimensional smoothed-particle fluid system.

Iron-Air Rechargeable Battery: A Robust and Inexpensive Iron-Air Rechargeable Battery for Grid-Scale Energy Storage

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

None

2010-10-01

GRIDS Project: USC is developing an iron-air rechargeable battery for large-scale energy storage that could help integrate renewable energy sources into the electric grid. Iron-air batteries have the potential to store large amounts of energy at low cost—iron is inexpensive and abundant, while oxygen is freely obtained from the air we breathe. However, current iron-air battery technologies have suffered from low efficiency and short life spans. USC is working to dramatically increase the efficiency of the battery by placing chemical additives on the battery’s iron-based electrode and restructuring the catalysts at the molecular level on the battery’s air-based electrode. Thismore » can help the battery resist degradation and increase life span. The goal of the project is to develop a prototype iron-air battery at significantly cost lower than today’s best commercial batteries.« less

A Solomon link through an interwoven molecular grid.

PubMed

Beves, Jonathon E; Danon, Jonathan J; Leigh, David A; Lemonnier, Jean-François; Vitorica-Yrezabal, Iñigo J

2015-06-22

A molecular Solomon link was synthesized through the assembly of an interwoven molecular grid consisting of four bis(benzimidazolepyridyl)benzthiazolo[5,4-d]thiazole ligands and four zinc(II), iron(II), or cobalt(II) cations, followed by ring-closing olefin metathesis. NMR spectroscopy, mass spectrometry, and X-ray crystallography confirmed the doubly interlocked topology, and subsequent demetalation afforded the wholly organic Solomon link. The synthesis, in which each metal ion defines the crossing point of two ligand strands, suggests that interwoven molecular grids should be useful scaffolds for the rational construction of other topologically complex structures. © 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

Coarse-grained hydrodynamics from correlation functions

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

Palmer, Bruce

This paper will describe a formalism for using correlation functions between different grid cells as the basis for determining coarse-grained hydrodynamic equations for modeling the behavior of mesoscopic fluid systems. Configuration from a molecular dynamics simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilbrium correlation functions between different grid cells are evaluated from the molecular simulation and used to determine the evolution operator for the coarse-grained hydrodynamic system. The formalism is applied to some simple hydrodynamic cases to determine the feasibility of applying this to realistic nanoscale systems.

CheckDen, a program to compute quantum molecular properties on spatial grids.

PubMed

Pacios, Luis F; Fernandez, Alberto

2009-09-01

CheckDen, a program to compute quantum molecular properties on a variety of spatial grids is presented. The program reads as unique input wavefunction files written by standard quantum packages and calculates the electron density rho(r), promolecule and density difference function, gradient of rho(r), Laplacian of rho(r), information entropy, electrostatic potential, kinetic energy densities G(r) and K(r), electron localization function (ELF), and localized orbital locator (LOL) function. These properties can be calculated on a wide range of one-, two-, and three-dimensional grids that can be processed by widely used graphics programs to render high-resolution images. CheckDen offers also other options as extracting separate atom contributions to the property computed, converting grid output data into CUBE and OpenDX volumetric data formats, and perform arithmetic combinations with grid files in all the recognized formats.

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

PubMed

Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

2017-05-09

A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

A method to analyze molecular tagging velocimetry data using the Hough transform.

PubMed

Sanchez-Gonzalez, R; McManamen, B; Bowersox, R D W; North, S W

2015-10-01

The development of a method to analyze molecular tagging velocimetry data based on the Hough transform is presented. This method, based on line fitting, parameterizes the grid lines "written" into a flowfield. Initial proof-of-principle illustration of this method was performed to obtain two-component velocity measurements in the wake of a cylinder in a Mach 4.6 flow, using a data set derived from computational fluid dynamics simulations. The Hough transform is attractive for molecular tagging velocimetry applications since it is capable of discriminating spurious features that can have a biasing effect in the fitting process. Assessment of the precision and accuracy of the method were also performed to show the dependence on analysis window size and signal-to-noise levels. The accuracy of this Hough transform-based method to quantify intersection displacements was determined to be comparable to cross-correlation methods. The employed line parameterization avoids the assumption of linearity in the vicinity of each intersection, which is important in the limit of drastic grid deformations resulting from large velocity gradients common in high-speed flow applications. This Hough transform method has the potential to enable the direct and spatially accurate measurement of local vorticity, which is important in applications involving turbulent flowfields. Finally, two-component velocity determinations using the Hough transform from experimentally obtained images are presented, demonstrating the feasibility of the proposed analysis method.

Design and evaluation of a grid reciprocation scheme for use in digital breast tomosynthesis

NASA Astrophysics Data System (ADS)

Patel, Tushita; Sporkin, Helen; Peppard, Heather; Williams, Mark B.

2016-03-01

This work describes a methodology for efficient removal of scatter radiation during digital breast tomosynthesis (DBT). The goal of this approach is to enable grid image obscuration without a large increase in radiation dose by minimizing misalignment of the grid focal point (GFP) and x-ray focal spot (XFS) during grid reciprocation. Hardware for the motion scheme was built and tested on the dual modality breast tomosynthesis (DMT) scanner, which combines DBT and molecular breast tomosynthesis (MBT) on a single gantry. The DMT scanner uses fully isocentric rotation of tube and x-ray detector for maintaining a fixed tube-detector alignment during DBT imaging. A cellular focused copper prototype grid with 80 cm focal length, 3.85 mm height, 0.1 mm thick lamellae, and 1.1 mm hole pitch was tested. Primary transmission of the grid at 28 kV tube voltage was on average 74% with the grid stationary and aligned for maximum transmission. It fell to 72% during grid reciprocation by the proposed method. Residual grid line artifacts (GLAs) in projection views and reconstructed DBT images are characterized and methods for reducing the visibility of GLAs in the reconstructed volume through projection image flat-field correction and spatial frequency-based filtering of the DBT slices are described and evaluated. The software correction methods reduce the visibility of these artifacts in the reconstructed volume, making them imperceptible both in the reconstructed DBT images and their Fourier transforms.

Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction.

PubMed

Parrish, Robert M; Hohenstein, Edward G; Martínez, Todd J; Sherrill, C David

2013-05-21

We investigate the application of molecular quadratures obtained from either standard Becke-type grids or discrete variable representation (DVR) techniques to the recently developed least-squares tensor hypercontraction (LS-THC) representation of the electron repulsion integral (ERI) tensor. LS-THC uses least-squares fitting to renormalize a two-sided pseudospectral decomposition of the ERI, over a physical-space quadrature grid. While this procedure is technically applicable with any choice of grid, the best efficiency is obtained when the quadrature is tuned to accurately reproduce the overlap metric for quadratic products of the primary orbital basis. Properly selected Becke DFT grids can roughly attain this property. Additionally, we provide algorithms for adopting the DVR techniques of the dynamics community to produce two different classes of grids which approximately attain this property. The simplest algorithm is radial discrete variable representation (R-DVR), which diagonalizes the finite auxiliary-basis representation of the radial coordinate for each atom, and then combines Lebedev-Laikov spherical quadratures and Becke atomic partitioning to produce the full molecular quadrature grid. The other algorithm is full discrete variable representation (F-DVR), which uses approximate simultaneous diagonalization of the finite auxiliary-basis representation of the full position operator to produce non-direct-product quadrature grids. The qualitative features of all three grid classes are discussed, and then the relative efficiencies of these grids are compared in the context of LS-THC-DF-MP2. Coarse Becke grids are found to give essentially the same accuracy and efficiency as R-DVR grids; however, the latter are built from explicit knowledge of the basis set and may guide future development of atom-centered grids. F-DVR is found to provide reasonable accuracy with markedly fewer points than either Becke or R-DVR schemes.

Effects on image quality of a 2D antiscatter grid in x-ray digital breast tomosynthesis: Initial experience using the dual modality (x-ray and molecular) breast tomosynthesis scanner

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

Patel, Tushita, E-mail: tp3rn@virginia.edu; Peppard, Heather; Williams, Mark B.

2016-04-15

Purpose: Radiation scattered from the breast in digital breast tomosynthesis (DBT) causes image degradation, including loss of contrast between cancerous and background tissue. Unlike in 2-dimensional (2D) mammography, an antiscatter grid cannot readily be used in DBT because changing alignment between the tube and detector during the scan would result in unacceptable loss of primary radiation. However, in the dual modality breast tomosynthesis (DMT) scanner, which combines DBT and molecular breast tomosynthesis, the tube and detector rotate around a common axis, thereby maintaining a fixed tube-detector alignment. This C-arm geometry raises the possibility of using a 2D (cellular) focused antiscattermore » grid. The purpose of this study is to assess change in image quality when using an antiscatter grid in the DBT portion of a DMT scan under conditions of fixed radiation dose. Methods: Two 2D focused prototype grids with 80 cm focal length were tested, one stack-laminated from copper (Cu) and one cast from a tungsten-polymer (W-poly). They were reciprocated using a motion scheme designed to maximize transmission of primary x-ray photons. Grid-in and grid-out scatter-to-primary ratios (SPRs) were measured for rectangular blocks of material simulating 30%, 50%, and 70% glandular tissue compositions. For assessment of changes in image quality through the addition of a grid, the Computerized Imaging Reference Systems, Inc., phantom Model 011A containing a set of 1 cm thick blocks simulating a range of glandular/adipose ratios from 0/100 to 100/0 was used. To simulate 6.5 and 8.5 cm thick compressed breasts, 1 cm thick slices of PMMA were added to the Model 011A phantom. DBT images were obtained with and without the grid, with exposure parameters fixed for a given compressed thickness. Signal-difference-to-noise ratios (SDNRs), contrast, and voxel value-based attenuation coefficients (μ) were measured for all blocks from reconstructed phantom images. Results: For 4, 6, and 8 cm tissue-equivalent block phantom thicknesses, the inclusion of the W-poly grid reduced the SPR by factors of 5, 6, and 5.8, respectively. For the same thicknesses, the copper grid reduced the SPR by factors of 3.9, 4.5, and 4.9. For the 011A phantom, the W-poly grid raised the SDNR of the 70/30 block from 0.8, −0.32, and −0.72 to 0.9, 0.76, and 0.062 for the 4.5, 6.5, and 8.5 cm phantoms, respectively. It raised the SDNR of the 100/0 block from 3.78, 1.95, and 1.0 to 3.79, 3.67, and 3.25 for the 4.5, 6.5, and 8.5 cm phantoms, respectively. Inclusion of the W-poly grid improved the accuracy of image-based μ values for all block compositions. However, smearing of attenuation across slices due to limited angular sampling decreases the sensitivity of voxel values to changing composition compared to theoretical μ values. Conclusions: Under conditions of fixed radiation dose to the breast, use of a 2D focused grid increased contrast, SDNR, and accuracy of estimated attenuation for mass-simulating block compositions in all phantom thicknesses tested, with the degree of improvement depending upon material composition. A 2D antiscatter grid can be usefully incorporated in DBT systems that employ fully isocentric tube-detector rotation.« less

3D QSAR studies on binding affinities of coumarin natural products for glycosomal GAPDH of Trypanosoma cruzi

NASA Astrophysics Data System (ADS)

Menezes, Irwin R. A.; Lopes, Julio C. D.; Montanari, Carlos A.; Oliva, Glaucius; Pavão, Fernando; Castilho, Marcelo S.; Vieira, Paulo C.; Pupo, M.^onica T.

2003-05-01

Drug design strategies based on Comparative Molecular Field Analysis (CoMFA) have been used to predict the activity of new compounds. The major advantage of this approach is that it permits the analysis of a large number of quantitative descriptors and uses chemometric methods such as partial least squares (PLS) to correlate changes in bioactivity with changes in chemical structure. Because it is often difficult to rationalize all variables affecting the binding affinity of compounds using CoMFA solely, the program GRID was used to describe ligands in terms of their molecular interaction fields, MIFs. The program VolSurf that is able to compress the relevant information present in 3D maps into a few descriptors can treat these GRID fields. The binding affinities of a new set of compounds consisting of 13 coumarins, for one of which the three-dimensional ligand-enzyme bound structure is known, were studied. A final model based on the mentioned programs was independently validated by synthesizing and testing new coumarin derivatives. By relying on our knowledge of the real physical data (i.e., combining crystallographic and binding affinity results), it is also shown that ligand-based design agrees with structure-based design. The compound with the highest binding affinity was the coumarin chalepin, isolated from Rutaceae species, with an IC50 value of 55.5 μM towards the enzyme glyceraldehyde-3-phosphate dehydrogenase (gGAPDH) from glycosomes of the parasite Trypanosoma cruzi, the causative agent of Chagas' disease. The proposed models from GRID MIFs have revealed the importance of lipophilic interactions in modulating the inhibition, but without excluding the dependence on stereo-electronic properties as found from CoMFA fields.

Numerical Nuclear Second Derivatives on a Computing Grid: Enabling and Accelerating Frequency Calculations on Complex Molecular Systems.

PubMed

Yang, Tzuhsiung; Berry, John F

2018-06-04

The computation of nuclear second derivatives of energy, or the nuclear Hessian, is an essential routine in quantum chemical investigations of ground and transition states, thermodynamic calculations, and molecular vibrations. Analytic nuclear Hessian computations require the resolution of costly coupled-perturbed self-consistent field (CP-SCF) equations, while numerical differentiation of analytic first derivatives has an unfavorable 6 N ( N = number of atoms) prefactor. Herein, we present a new method in which grid computing is used to accelerate and/or enable the evaluation of the nuclear Hessian via numerical differentiation: NUMFREQ@Grid. Nuclear Hessians were successfully evaluated by NUMFREQ@Grid at the DFT level as well as using RIJCOSX-ZORA-MP2 or RIJCOSX-ZORA-B2PLYP for a set of linear polyacenes with systematically increasing size. For the larger members of this group, NUMFREQ@Grid was found to outperform the wall clock time of analytic Hessian evaluation; at the MP2 or B2LYP levels, these Hessians cannot even be evaluated analytically. We also evaluated a 156-atom catalytically relevant open-shell transition metal complex and found that NUMFREQ@Grid is faster (7.7 times shorter wall clock time) and less demanding (4.4 times less memory requirement) than an analytic Hessian. Capitalizing on the capabilities of parallel grid computing, NUMFREQ@Grid can outperform analytic methods in terms of wall time, memory requirements, and treatable system size. The NUMFREQ@Grid method presented herein demonstrates how grid computing can be used to facilitate embarrassingly parallel computational procedures and is a pioneer for future implementations.

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.

PubMed

Dohn, A O; Jónsson, E Ö; Levi, G; Mortensen, J J; Lopez-Acevedo, O; Thygesen, K S; Jacobsen, K W; Ulstrup, J; Henriksen, N E; Møller, K B; Jónsson, H

2017-12-12

A multiscale density functional theory-quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic density obtained from a grid-based projector augmented wave (GPAW) implementation of density functional theory and a classical potential energy function. The scheme is implemented in a general fashion and can be used with various choices for the descriptions of the QM or MM regions. Tests on H 2 O clusters, ranging from dimer to decamer show that no systematic energy errors are introduced by the coupling that exceeds the differences in the QM and MM descriptions. Over 1 ns of liquid water, Born-Oppenheimer QM/MM molecular dynamics (MD) are sampled combining 10 parallel simulations, showing consistent liquid water structure over the QM/MM border. The method is applied in extensive parallel MD simulations of an aqueous solution of the diplatinum [Pt 2 (P 2 O 5 H 2 ) 4 ] 4- complex (PtPOP), spanning a total time period of roughly half a nanosecond. An average Pt-Pt distance deviating only 0.01 Å from experimental results, and a ground-state Pt-Pt oscillation frequency deviating by <2% from experimental results were obtained. The simulations highlight a remarkable harmonicity of the Pt-Pt oscillation, while also showing clear signs of Pt-H hydrogen bonding and directional coordination of water molecules along the Pt-Pt axis of the complex.

C library for topological study of the electronic charge density.

PubMed

Vega, David; Aray, Yosslen; Rodríguez, Jesús

2012-12-05

The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. Copyright © 2012 Wiley Periodicals, Inc.

Coarse-grained hydrodynamics from correlation functions

NASA Astrophysics Data System (ADS)

Palmer, Bruce

2018-02-01

This paper will describe a formalism for using correlation functions between different grid cells as the basis for determining coarse-grained hydrodynamic equations for modeling the behavior of mesoscopic fluid systems. Configurations from a molecular dynamics simulation or other atomistic simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilibrium correlation functions between different grid cells are evaluated from the molecular simulation and used to determine the evolution operator for the coarse-grained hydrodynamic system. The formalism is demonstrated on a discrete particle simulation of diffusion with a spatially dependent diffusion coefficient. Correlation functions are calculated from the particle simulation and the spatially varying diffusion coefficient is recovered using a fitting procedure.

The Proteome Folding Project: Proteome-scale prediction of structure and function

PubMed Central

Drew, Kevin; Winters, Patrick; Butterfoss, Glenn L.; Berstis, Viktors; Uplinger, Keith; Armstrong, Jonathan; Riffle, Michael; Schweighofer, Erik; Bovermann, Bill; Goodlett, David R.; Davis, Trisha N.; Shasha, Dennis; Malmström, Lars; Bonneau, Richard

2011-01-01

The incompleteness of proteome structure and function annotation is a critical problem for biologists and, in particular, severely limits interpretation of high-throughput and next-generation experiments. We have developed a proteome annotation pipeline based on structure prediction, where function and structure annotations are generated using an integration of sequence comparison, fold recognition, and grid-computing-enabled de novo structure prediction. We predict protein domain boundaries and three-dimensional (3D) structures for protein domains from 94 genomes (including human, Arabidopsis, rice, mouse, fly, yeast, Escherichia coli, and worm). De novo structure predictions were distributed on a grid of more than 1.5 million CPUs worldwide (World Community Grid). We generated significant numbers of new confident fold annotations (9% of domains that are otherwise unannotated in these genomes). We demonstrate that predicted structures can be combined with annotations from the Gene Ontology database to predict new and more specific molecular functions. PMID:21824995

Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

NASA Technical Reports Server (NTRS)

Kikuchi, Hideaki; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya; Iyetomi, Hiroshi; Ogata, Shuji; Kouno, Takahisa; Shimojo, Fuyuki; Tsuruta, Kanji; Saini, Subhash;

A Fast and Robust Poisson-Boltzmann Solver Based on Adaptive Cartesian Grids

PubMed Central

Boschitsch, Alexander H.; Fenley, Marcia O.

2011-01-01

An adaptive Cartesian grid (ACG) concept is presented for the fast and robust numerical solution of the 3D Poisson-Boltzmann Equation (PBE) governing the electrostatic interactions of large-scale biomolecules and highly charged multi-biomolecular assemblies such as ribosomes and viruses. The ACG offers numerous advantages over competing grid topologies such as regular 3D lattices and unstructured grids. For very large biological molecules and multi-biomolecule assemblies, the total number of grid-points is several orders of magnitude less than that required in a conventional lattice grid used in the current PBE solvers thus allowing the end user to obtain accurate and stable nonlinear PBE solutions on a desktop computer. Compared to tetrahedral-based unstructured grids, ACG offers a simpler hierarchical grid structure, which is naturally suited to multigrid, relieves indirect addressing requirements and uses fewer neighboring nodes in the finite difference stencils. Construction of the ACG and determination of the dielectric/ionic maps are straightforward, fast and require minimal user intervention. Charge singularities are eliminated by reformulating the problem to produce the reaction field potential in the molecular interior and the total electrostatic potential in the exterior ionic solvent region. This approach minimizes grid-dependency and alleviates the need for fine grid spacing near atomic charge sites. The technical portion of this paper contains three parts. First, the ACG and its construction for general biomolecular geometries are described. Next, a discrete approximation to the PBE upon this mesh is derived. Finally, the overall solution procedure and multigrid implementation are summarized. Results obtained with the ACG-based PBE solver are presented for: (i) a low dielectric spherical cavity, containing interior point charges, embedded in a high dielectric ionic solvent – analytical solutions are available for this case, thus allowing rigorous assessment of the solution accuracy; (ii) a pair of low dielectric charged spheres embedded in a ionic solvent to compute electrostatic interaction free energies as a function of the distance between sphere centers; (iii) surface potentials of proteins, nucleic acids and their larger-scale assemblies such as ribosomes; and (iv) electrostatic solvation free energies and their salt sensitivities – obtained with both linear and nonlinear Poisson-Boltzmann equation – for a large set of proteins. These latter results along with timings can serve as benchmarks for comparing the performance of different PBE solvers. PMID:21984876

Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.

PubMed

Haider, Kamran; Cruz, Anthony; Ramsey, Steven; Gilson, Michael K; Kurtzman, Tom

2018-01-09

We have developed SSTMap, a software package for mapping structural and thermodynamic water properties in molecular dynamics trajectories. The package introduces automated analysis and mapping of local measures of frustration and enhancement of water structure. The thermodynamic calculations are based on Inhomogeneous Fluid Solvation Theory (IST), which is implemented using both site-based and grid-based approaches. The package also extends the applicability of solvation analysis calculations to multiple molecular dynamics (MD) simulation programs by using existing cross-platform tools for parsing MD parameter and trajectory files. SSTMap is implemented in Python and contains both command-line tools and a Python module to facilitate flexibility in setting up calculations and for automated generation of large data sets involving analysis of multiple solutes. Output is generated in formats compatible with popular Python data science packages. This tool will be used by the molecular modeling community for computational analysis of water in problems of biophysical interest such as ligand binding and protein function.

Models of Innate Neural Attractors and Their Applications for Neural Information Processing

PubMed Central

Solovyeva, Ksenia P.; Karandashev, Iakov M.; Zhavoronkov, Alex; Dunin-Barkowski, Witali L.

2016-01-01

In this work we reveal and explore a new class of attractor neural networks, based on inborn connections provided by model molecular markers, the molecular marker based attractor neural networks (MMBANN). Each set of markers has a metric, which is used to make connections between neurons containing the markers. We have explored conditions for the existence of attractor states, critical relations between their parameters and the spectrum of single neuron models, which can implement the MMBANN. Besides, we describe functional models (perceptron and SOM), which obtain significant advantages over the traditional implementation of these models, while using MMBANN. In particular, a perceptron, based on MMBANN, gets specificity gain in orders of error probabilities values, MMBANN SOM obtains real neurophysiological meaning, the number of possible grandma cells increases 1000-fold with MMBANN. MMBANN have sets of attractor states, which can serve as finite grids for representation of variables in computations. These grids may show dimensions of d = 0, 1, 2,…. We work with static and dynamic attractor neural networks of the dimensions d = 0 and 1. We also argue that the number of dimensions which can be represented by attractors of activities of neural networks with the number of elements N = 104 does not exceed 8. PMID:26778977

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.

PubMed

Richings, Gareth W; Habershon, Scott

2017-09-12

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.

A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.

PubMed

Hirano, Toshiyuki; Sato, Fumitoshi

2014-07-28

We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

Model atmospheres for M (sub)dwarf stars. 1: The base model grid

NASA Technical Reports Server (NTRS)

Allard, France; Hauschildt, Peter H.

1995-01-01

We have calculated a grid of more than 700 model atmospheres valid for a wide range of parameters encompassing the coolest known M dwarfs, M subdwarfs, and brown dwarf candidates: 1500 less than or equal to T(sub eff) less than or equal to 4000 K, 3.5 less than or equal to log g less than or equal to 5.5, and -4.0 less than or equal to (M/H) less than or equal to +0.5. Our equation of state includes 105 molecules and up to 27 ionization stages of 39 elements. In the calculations of the base grid of model atmospheres presented here, we include over 300 molecular bands of four molecules (TiO, VO, CaH, FeH) in the JOLA approximation, the water opacity of Ludwig (1971), collision-induced opacities, b-f and f-f atomic processes, as well as about 2 million spectral lines selected from a list with more than 42 million atomic and 24 million molecular (H2, CH, NH, OH, MgH, SiH, C2, CN, CO, SiO) lines. High-resolution synthetic spectra are obtained using an opacity sampling method. The model atmospheres and spectra are calculated with the generalized stellar atmosphere code PHOENIX, assuming LTE, plane-parallel geometry, energy (radiative plus convective) conservation, and hydrostatic equilibrium. The model spectra give close agreement with observations of M dwarfs across a wide spectral range from the blue to the near-IR, with one notable exception: the fit to the water bands. We discuss several practical applications of our model grid, e.g., broadband colors derived from the synthetic spectra. In light of current efforts to identify genuine brown dwarfs, we also show how low-resolution spectra of cool dwarfs vary with surface gravity, and how the high-regulation line profile of the Li I resonance doublet depends on the Li abundance.

A computational kinetic model of diffusion for molecular systems.

PubMed

Teo, Ivan; Schulten, Klaus

2013-09-28

Regulation of biomolecular transport in cells involves intra-protein steps like gating and passage through channels, but these steps are preceded by extra-protein steps, namely, diffusive approach and admittance of solutes. The extra-protein steps develop over a 10-100 nm length scale typically in a highly particular environment, characterized through the protein's geometry, surrounding electrostatic field, and location. In order to account for solute energetics and mobility of solutes in this environment at a relevant resolution, we propose a particle-based kinetic model of diffusion based on a Markov State Model framework. Prerequisite input data consist of diffusion coefficient and potential of mean force maps generated from extensive molecular dynamics simulations of proteins and their environment that sample multi-nanosecond durations. The suggested diffusion model can describe transport processes beyond microsecond duration, relevant for biological function and beyond the realm of molecular dynamics simulation. For this purpose the systems are represented by a discrete set of states specified by the positions, volumes, and surface elements of Voronoi grid cells distributed according to a density function resolving the often intricate relevant diffusion space. Validation tests carried out for generic diffusion spaces show that the model and the associated Brownian motion algorithm are viable over a large range of parameter values such as time step, diffusion coefficient, and grid density. A concrete application of the method is demonstrated for ion diffusion around and through the Eschericia coli mechanosensitive channel of small conductance ecMscS.

WISDOM-II: screening against multiple targets implicated in malaria using computational grid infrastructures.

PubMed

Kasam, Vinod; Salzemann, Jean; Botha, Marli; Dacosta, Ana; Degliesposti, Gianluca; Isea, Raul; Kim, Doman; Maass, Astrid; Kenyon, Colin; Rastelli, Giulio; Hofmann-Apitius, Martin; Breton, Vincent

2009-05-01

Despite continuous efforts of the international community to reduce the impact of malaria on developing countries, no significant progress has been made in the recent years and the discovery of new drugs is more than ever needed. Out of the many proteins involved in the metabolic activities of the Plasmodium parasite, some are promising targets to carry out rational drug discovery. Recent years have witnessed the emergence of grids, which are highly distributed computing infrastructures particularly well fitted for embarrassingly parallel computations like docking. In 2005, a first attempt at using grids for large-scale virtual screening focused on plasmepsins and ended up in the identification of previously unknown scaffolds, which were confirmed in vitro to be active plasmepsin inhibitors. Following this success, a second deployment took place in the fall of 2006 focussing on one well known target, dihydrofolate reductase (DHFR), and on a new promising one, glutathione-S-transferase. In silico drug design, especially vHTS is a widely and well-accepted technology in lead identification and lead optimization. This approach, therefore builds, upon the progress made in computational chemistry to achieve more accurate in silico docking and in information technology to design and operate large scale grid infrastructures. On the computational side, a sustained infrastructure has been developed: docking at large scale, using different strategies in result analysis, storing of the results on the fly into MySQL databases and application of molecular dynamics refinement are MM-PBSA and MM-GBSA rescoring. The modeling results obtained are very promising. Based on the modeling results, In vitro results are underway for all the targets against which screening is performed. The current paper describes the rational drug discovery activity at large scale, especially molecular docking using FlexX software on computational grids in finding hits against three different targets (PfGST, PfDHFR, PvDHFR (wild type and mutant forms) implicated in malaria. Grid-enabled virtual screening approach is proposed to produce focus compound libraries for other biological targets relevant to fight the infectious diseases of the developing world.

Final Scientific/Technical Report: Breakthrough Design and Implementation of Many-Body Theories for Electron Correlation

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

So Hirata

2012-01-03

This report discusses the following highlights of the project: (1) grid-based Hartree-Fock equation solver; (2) explicitly correlated coupled-cluster and perturbation methods; (3) anharmonic vibrational frequencies and vibrationally averaged NMR and structural parameters of FHF; (4) anharmonic vibrational frequencies and vibrationally averaged structures of hydrocarbon combustion species; (5) anharmonic vibrational analysis of the guanine-cytosine base pair; (6) the nature of the Born-Oppenheimer approximation; (7) Polymers and solids Brillouin-zone downsampling - the modulo MP2 method; (8) explicitly correlated MP2 for extended systems; (9) fast correlated method for molecular crystals - solid formic acid; and (10) fast correlated method for molecular crystals -more » solid hydrogen fluoride.« less

Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates

NASA Astrophysics Data System (ADS)

Crivori, Patrizia; Zamora, Ismael; Speed, Bill; Orrenius, Christian; Poggesi, Italo

2004-03-01

A number of computational approaches are being proposed for an early optimization of ADME (absorption, distribution, metabolism and excretion) properties to increase the success rate in drug discovery. The present study describes the development of an in silico model able to estimate, from the three-dimensional structure of a molecule, the stability of a compound with respect to the human cytochrome P450 (CYP) 3A4 enzyme activity. Stability data were obtained by measuring the amount of unchanged compound remaining after a standardized incubation with human cDNA-expressed CYP3A4. The computational method transforms the three-dimensional molecular interaction fields (MIFs) generated from the molecular structure into descriptors (VolSurf and Almond procedures). The descriptors were correlated to the experimental metabolic stability classes by a partial least squares discriminant procedure. The model was trained using a set of 1800 compounds from the Pharmacia collection and was validated using two test sets: the first one including 825 compounds from the Pharmacia collection and the second one consisting of 20 known drugs. This model correctly predicted 75% of the first and 85% of the second test set and showed a precision above 86% to correctly select metabolically stable compounds. The model appears a valuable tool in the design of virtual libraries to bias the selection toward more stable compounds. Abbreviations: ADME - absorption, distribution, metabolism and excretion; CYP - cytochrome P450; MIFs - molecular interaction fields; HTS - high throughput screening; DDI - drug-drug interactions; 3D - three-dimensional; PCA - principal components analysis; CPCA - consensus principal components analysis; PLS - partial least squares; PLSD - partial least squares discriminant; GRIND - grid independent descriptors; GRID - software originally created and developed by Professor Peter Goodford.

ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data.

PubMed

Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe; Paulus, Beate; Hege, Hans-Christian; Schild, Axel

2016-06-15

ORBKIT is a toolbox for postprocessing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary spatial grids from the basis set representation of its electronic wavefunction, as well as several grid-independent properties. The required data can be extracted directly from the standard output of a large number of quantum chemistry programs. ORBKIT can be used as a standalone program to determine standard quantities, for example, the electron density, molecular orbitals, and derivatives thereof. The cornerstone of ORBKIT is its modular structure. The existing basic functions can be arranged in an individual way and can be easily extended by user-written modules to determine any other derived quantity. ORBKIT offers multiple output formats that can be processed by common visualization tools (VMD, Molden, etc.). Additionally, ORBKIT possesses routines to order molecular orbitals computed at different nuclear configurations according to their electronic character and to interpolate the wavefunction between these configurations. The program is open-source under GNU-LGPLv3 license and freely available at https://github.com/orbkit/orbkit/. This article provides an overview of ORBKIT with particular focus on its capabilities and applicability, and includes several example calculations. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications

NASA Astrophysics Data System (ADS)

Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2008-02-01

A linear-scaling algorithm based on a divide-and-conquer (DC) scheme has been designed to perform large-scale molecular-dynamics (MD) simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). Electronic wave functions are represented on a real-space grid, which is augmented with a coarse multigrid to accelerate the convergence of iterative solutions and with adaptive fine grids around atoms to accurately calculate ionic pseudopotentials. Spatial decomposition is employed to implement the hierarchical-grid DC-DFT algorithm on massively parallel computers. The largest benchmark tests include 11.8×106 -atom ( 1.04×1012 electronic degrees of freedom) calculation on 131 072 IBM BlueGene/L processors. The DC-DFT algorithm has well-defined parameters to control the data locality, with which the solutions converge rapidly. Also, the total energy is well conserved during the MD simulation. We perform first-principles MD simulations based on the DC-DFT algorithm, in which large system sizes bring in excellent agreement with x-ray scattering measurements for the pair-distribution function of liquid Rb and allow the description of low-frequency vibrational modes of graphene. The band gap of a CdSe nanorod calculated by the DC-DFT algorithm agrees well with the available conventional DFT results. With the DC-DFT algorithm, the band gap is calculated for larger system sizes until the result reaches the asymptotic value.

Intelligent Operation and Maintenance of Micro-grid Technology and System Development

NASA Astrophysics Data System (ADS)

Fu, Ming; Song, Jinyan; Zhao, Jingtao; Du, Jian

2018-01-01

In order to achieve the micro-grid operation and management, Studying the micro-grid operation and maintenance knowledge base. Based on the advanced Petri net theory, the fault diagnosis model of micro-grid is established, and the intelligent diagnosis and analysis method of micro-grid fault is put forward. Based on the technology, the functional system and architecture of the intelligent operation and maintenance system of micro-grid are studied, and the microcomputer fault diagnosis function is introduced in detail. Finally, the system is deployed based on the micro-grid of a park, and the micro-grid fault diagnosis and analysis is carried out based on the micro-grid operation. The system operation and maintenance function interface is displayed, which verifies the correctness and reliability of the system.

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

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

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

Earth System Grid II, Turning Climate Datasets into Community Resources

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

Middleton, Don

2006-08-01

The Earth System Grid (ESG) II project, funded by the Department of Energy’s Scientific Discovery through Advanced Computing program, has transformed climate data into community resources. ESG II has accomplished this goal by creating a virtual collaborative environment that links climate centers and users around the world to models and data via a computing Grid, which is based on the Department of Energy’s supercomputing resources and the Internet. Our project’s success stems from partnerships between climate researchers and computer scientists to advance basic and applied research in the terrestrial, atmospheric, and oceanic sciences. By interfacing with other climate science projects,more » we have learned that commonly used methods to manage and remotely distribute data among related groups lack infrastructure and under-utilize existing technologies. Knowledge and expertise gained from ESG II have helped the climate community plan strategies to manage a rapidly growing data environment more effectively. Moreover, approaches and technologies developed under the ESG project have impacted datasimulation integration in other disciplines, such as astrophysics, molecular biology and materials science.« less

TumorMap: Exploring the Molecular Similarities of Cancer Samples in an Interactive Portal.

PubMed

Newton, Yulia; Novak, Adam M; Swatloski, Teresa; McColl, Duncan C; Chopra, Sahil; Graim, Kiley; Weinstein, Alana S; Baertsch, Robert; Salama, Sofie R; Ellrott, Kyle; Chopra, Manu; Goldstein, Theodore C; Haussler, David; Morozova, Olena; Stuart, Joshua M

2017-11-01

Vast amounts of molecular data are being collected on tumor samples, which provide unique opportunities for discovering trends within and between cancer subtypes. Such cross-cancer analyses require computational methods that enable intuitive and interactive browsing of thousands of samples based on their molecular similarity. We created a portal called TumorMap to assist in exploration and statistical interrogation of high-dimensional complex "omics" data in an interactive and easily interpretable way. In the TumorMap, samples are arranged on a hexagonal grid based on their similarity to one another in the original genomic space and are rendered with Google's Map technology. While the important feature of this public portal is the ability for the users to build maps from their own data, we pre-built genomic maps from several previously published projects. We demonstrate the utility of this portal by presenting results obtained from The Cancer Genome Atlas project data. Cancer Res; 77(21); e111-4. ©2017 AACR . ©2017 American Association for Cancer Research.

TumorMap: Exploring the Molecular Similarities of Cancer Samples in an Interactive Portal

PubMed Central

Newton, Yulia; Novak, Adam M.; Swatloski, Teresa; McColl, Duncan C.; Chopra, Sahil; Graim, Kiley; Weinstein, Alana S.; Baertsch, Robert; Salama, Sofie R.; Ellrott, Kyle; Chopra, Manu; Goldstein, Theodore C.; Haussler, David; Morozova, Olena; Stuart, Joshua M.

2017-01-01

Vast amounts of molecular data are being collected on tumor samples, which provide unique opportunities for discovering trends within and between cancer subtypes. Such cross-cancer analyses require computational methods that enable intuitive and interactive browsing of thousands of samples based on their molecular similarity. We created a portal called TumorMap to assist in exploration and statistical interrogation of high-dimensional complex “omics” data in an interactive and easily interpretable way. In the TumorMap, samples are arranged on a hexagonal grid based on their similarity to one another in the original genomic space and are rendered with Google’s Map technology. While the important feature of this public portal is the ability for the users to build maps from their own data, we pre-built genomic maps from several previously published projects. We demonstrate the utility of this portal by presenting results obtained from The Cancer Genome Atlas project data. PMID:29092953

Geometric Detection Algorithms for Cavities on Protein Surfaces in Molecular Graphics: A Survey

PubMed Central

Simões, Tiago; Lopes, Daniel; Dias, Sérgio; Fernandes, Francisco; Pereira, João; Jorge, Joaquim; Bajaj, Chandrajit; Gomes, Abel

2017-01-01

Detecting and analyzing protein cavities provides significant information about active sites for biological processes (e.g., protein-protein or protein-ligand binding) in molecular graphics and modeling. Using the three-dimensional structure of a given protein (i.e., atom types and their locations in 3D) as retrieved from a PDB (Protein Data Bank) file, it is now computationally viable to determine a description of these cavities. Such cavities correspond to pockets, clefts, invaginations, voids, tunnels, channels, and grooves on the surface of a given protein. In this work, we survey the literature on protein cavity computation and classify algorithmic approaches into three categories: evolution-based, energy-based, and geometry-based. Our survey focuses on geometric algorithms, whose taxonomy is extended to include not only sphere-, grid-, and tessellation-based methods, but also surface-based, hybrid geometric, consensus, and time-varying methods. Finally, we detail those techniques that have been customized for GPU (Graphics Processing Unit) computing. PMID:29520122

Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug design.

PubMed

Faller, Christina E; Raman, E Prabhu; MacKerell, Alexander D; Guvench, Olgun

2015-01-01

Fragment-based drug design (FBDD) involves screening low molecular weight molecules ("fragments") that correspond to functional groups found in larger drug-like molecules to determine their binding to target proteins or nucleic acids. Based on the principle of thermodynamic additivity, two fragments that bind nonoverlapping nearby sites on the target can be combined to yield a new molecule whose binding free energy is the sum of those of the fragments. Experimental FBDD approaches, like NMR and X-ray crystallography, have proven very useful but can be expensive in terms of time, materials, and labor. Accordingly, a variety of computational FBDD approaches have been developed that provide different levels of detail and accuracy.The Site Identification by Ligand Competitive Saturation (SILCS) method of computational FBDD uses all-atom explicit-solvent molecular dynamics (MD) simulations to identify fragment binding. The target is "soaked" in an aqueous solution with multiple fragments having different identities. The resulting computational competition assay reveals what small molecule types are most likely to bind which regions of the target. From SILCS simulations, 3D probability maps of fragment binding called "FragMaps" can be produced. Based on the probabilities relative to bulk, SILCS FragMaps can be used to determine "Grid Free Energies (GFEs)," which provide per-atom contributions to fragment binding affinities. For essentially no additional computational overhead relative to the production of the FragMaps, GFEs can be used to compute Ligand Grid Free Energies (LGFEs) for arbitrarily complex molecules, and these LGFEs can be used to rank-order the molecules in accordance with binding affinities.

Treatment of geometric singularities in implicit solvent models

NASA Astrophysics Data System (ADS)

Yu, Sining; Geng, Weihua; Wei, G. W.

2007-06-01

Geometric singularities, such as cusps and self-intersecting surfaces, are major obstacles to the accuracy, convergence, and stability of the numerical solution of the Poisson-Boltzmann (PB) equation. In earlier work, an interface technique based PB solver was developed using the matched interface and boundary (MIB) method, which explicitly enforces the flux jump condition at the solvent-solute interfaces and leads to highly accurate biomolecular electrostatics in continuum electric environments. However, such a PB solver, denoted as MIBPB-I, cannot maintain the designed second order convergence whenever there are geometric singularities, such as cusps and self-intersecting surfaces. Moreover, the matrix of the MIBPB-I is not optimally symmetrical, resulting in the convergence difficulty. The present work presents a new interface method based PB solver, denoted as MIBPB-II, to address the aforementioned problems. The present MIBPB-II solver is systematical and robust in treating geometric singularities and delivers second order convergence for arbitrarily complex molecular surfaces of proteins. A new procedure is introduced to make the MIBPB-II matrix optimally symmetrical and diagonally dominant. The MIBPB-II solver is extensively validated by the molecular surfaces of few-atom systems and a set of 24 proteins. Converged electrostatic potentials and solvation free energies are obtained at a coarse grid spacing of 0.5Å and are considerably more accurate than those obtained by the PBEQ and the APBS at finer grid spacings.

Detecting vapour bubbles in simulations of metastable water

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

González, Miguel A.; Abascal, Jose L. F.; Valeriani, Chantal, E-mail: christoph.dellago@univie.ac.at, E-mail: cvaleriani@quim.ucm.es

2014-11-14

The investigation of cavitation in metastable liquids with molecular simulations requires an appropriate definition of the volume of the vapour bubble forming within the metastable liquid phase. Commonly used approaches for bubble detection exhibit two significant flaws: first, when applied to water they often identify the voids within the hydrogen bond network as bubbles thus masking the signature of emerging bubbles and, second, they lack thermodynamic consistency. Here, we present two grid-based methods, the M-method and the V-method, to detect bubbles in metastable water specifically designed to address these shortcomings. The M-method incorporates information about neighbouring grid cells to distinguishmore » between liquid- and vapour-like cells, which allows for a very sensitive detection of small bubbles and high spatial resolution of the detected bubbles. The V-method is calibrated such that its estimates for the bubble volume correspond to the average change in system volume and are thus thermodynamically consistent. Both methods are computationally inexpensive such that they can be used in molecular dynamics and Monte Carlo simulations of cavitation. We illustrate them by computing the free energy barrier and the size of the critical bubble for cavitation in water at negative pressure.« less

A simple model for molecular hydrogen chemistry coupled to radiation hydrodynamics

NASA Astrophysics Data System (ADS)

Nickerson, Sarah; Teyssier, Romain; Rosdahl, Joakim

2018-06-01

We introduce non-equilibrium molecular hydrogen chemistry into the radiation-hydrodynamics code RAMSES-RT. This is an adaptive mesh refinement grid code with radiation hydrodynamics that couples the thermal chemistry of hydrogen and helium to moment-based radiative transfer with the Eddington tensor closure model. The H2 physics that we include are formation on dust grains, gas phase formation, formation by three-body collisions, collisional destruction, photodissociation, photoionisation, cosmic ray ionisation and self-shielding. In particular, we implement the first model for H2 self-shielding that is tied locally to moment-based radiative transfer by enhancing photo-destruction. This self-shielding from Lyman-Werner line overlap is critical to H2 formation and gas cooling. We can now track the non-equilibrium evolution of molecular, atomic, and ionised hydrogen species with their corresponding dissociating and ionising photon groups. Over a series of tests we show that our model works well compared to specialised photodissociation region codes. We successfully reproduce the transition depth between molecular and atomic hydrogen, molecular cooling of the gas, and a realistic Strömgren sphere embedded in a molecular medium. In this paper we focus on test cases to demonstrate the validity of our model on small scales. Our ultimate goal is to implement this in large-scale galactic simulations.

Application of Approximate Pattern Matching in Two Dimensional Spaces to Grid Layout for Biochemical Network Maps

PubMed Central

Inoue, Kentaro; Shimozono, Shinichi; Yoshida, Hideaki; Kurata, Hiroyuki

2012-01-01

Background For visualizing large-scale biochemical network maps, it is important to calculate the coordinates of molecular nodes quickly and to enhance the understanding or traceability of them. The grid layout is effective in drawing compact, orderly, balanced network maps with node label spaces, but existing grid layout algorithms often require a high computational cost because they have to consider complicated positional constraints through the entire optimization process. Results We propose a hybrid grid layout algorithm that consists of a non-grid, fast layout (preprocessor) algorithm and an approximate pattern matching algorithm that distributes the resultant preprocessed nodes on square grid points. To demonstrate the feasibility of the hybrid layout algorithm, it is characterized in terms of the calculation time, numbers of edge-edge and node-edge crossings, relative edge lengths, and F-measures. The proposed algorithm achieves outstanding performances compared with other existing grid layouts. Conclusions Use of an approximate pattern matching algorithm quickly redistributes the laid-out nodes by fast, non-grid algorithms on the square grid points, while preserving the topological relationships among the nodes. The proposed algorithm is a novel use of the pattern matching, thereby providing a breakthrough for grid layout. This application program can be freely downloaded from http://www.cadlive.jp/hybridlayout/hybridlayout.html. PMID:22679486

Application of approximate pattern matching in two dimensional spaces to grid layout for biochemical network maps.

PubMed

Inoue, Kentaro; Shimozono, Shinichi; Yoshida, Hideaki; Kurata, Hiroyuki

2012-01-01

For visualizing large-scale biochemical network maps, it is important to calculate the coordinates of molecular nodes quickly and to enhance the understanding or traceability of them. The grid layout is effective in drawing compact, orderly, balanced network maps with node label spaces, but existing grid layout algorithms often require a high computational cost because they have to consider complicated positional constraints through the entire optimization process. We propose a hybrid grid layout algorithm that consists of a non-grid, fast layout (preprocessor) algorithm and an approximate pattern matching algorithm that distributes the resultant preprocessed nodes on square grid points. To demonstrate the feasibility of the hybrid layout algorithm, it is characterized in terms of the calculation time, numbers of edge-edge and node-edge crossings, relative edge lengths, and F-measures. The proposed algorithm achieves outstanding performances compared with other existing grid layouts. Use of an approximate pattern matching algorithm quickly redistributes the laid-out nodes by fast, non-grid algorithms on the square grid points, while preserving the topological relationships among the nodes. The proposed algorithm is a novel use of the pattern matching, thereby providing a breakthrough for grid layout. This application program can be freely downloaded from http://www.cadlive.jp/hybridlayout/hybridlayout.html.

The BioC-BioGRID corpus: full text articles annotated for curation of protein–protein and genetic interactions

PubMed Central

Kim, Sun; Chatr-aryamontri, Andrew; Chang, Christie S.; Oughtred, Rose; Rust, Jennifer; Wilbur, W. John; Comeau, Donald C.; Dolinski, Kara; Tyers, Mike

2017-01-01

A great deal of information on the molecular genetics and biochemistry of model organisms has been reported in the scientific literature. However, this data is typically described in free text form and is not readily amenable to computational analyses. To this end, the BioGRID database systematically curates the biomedical literature for genetic and protein interaction data. This data is provided in a standardized computationally tractable format and includes structured annotation of experimental evidence. BioGRID curation necessarily involves substantial human effort by expert curators who must read each publication to extract the relevant information. Computational text-mining methods offer the potential to augment and accelerate manual curation. To facilitate the development of practical text-mining strategies, a new challenge was organized in BioCreative V for the BioC task, the collaborative Biocurator Assistant Task. This was a non-competitive, cooperative task in which the participants worked together to build BioC-compatible modules into an integrated pipeline to assist BioGRID curators. As an integral part of this task, a test collection of full text articles was developed that contained both biological entity annotations (gene/protein and organism/species) and molecular interaction annotations (protein–protein and genetic interactions (PPIs and GIs)). This collection, which we call the BioC-BioGRID corpus, was annotated by four BioGRID curators over three rounds of annotation and contains 120 full text articles curated in a dataset representing two major model organisms, namely budding yeast and human. The BioC-BioGRID corpus contains annotations for 6409 mentions of genes and their Entrez Gene IDs, 186 mentions of organism names and their NCBI Taxonomy IDs, 1867 mentions of PPIs and 701 annotations of PPI experimental evidence statements, 856 mentions of GIs and 399 annotations of GI evidence statements. The purpose, characteristics and possible future uses of the BioC-BioGRID corpus are detailed in this report. Database URL: http://bioc.sourceforge.net/BioC-BioGRID.html PMID:28077563

Rotational-translational fourier imaging system

NASA Technical Reports Server (NTRS)

Campbell, Jonathan W. (Inventor)

2004-01-01

This invention has the ability to create Fourier-based images with only two grid pairs. The two grid pairs are manipulated in a manner that allows (1) a first grid pair to provide multiple real components of the Fourier-based image and (2) a second grid pair to provide multiple imaginary components of the Fourier-based image. The novelty of this invention resides in the use of only two grid pairs to provide the same imaging information that has been traditionally collected with multiple grid pairs.

Towards the Irving-Kirkwood limit of the mechanical stress tensor

NASA Astrophysics Data System (ADS)

Smith, E. R.; Heyes, D. M.; Dini, D.

2017-06-01

The probability density functions (PDFs) of the local measure of pressure as a function of the sampling volume are computed for a model Lennard-Jones (LJ) fluid using the Method of Planes (MOP) and Volume Averaging (VA) techniques. This builds on the study of Heyes, Dini, and Smith [J. Chem. Phys. 145, 104504 (2016)] which only considered the VA method for larger subvolumes. The focus here is typically on much smaller subvolumes than considered previously, which tend to the Irving-Kirkwood limit where the pressure tensor is defined at a point. The PDFs from the MOP and VA routes are compared for cubic subvolumes, V =ℓ3. Using very high grid-resolution and box-counting analysis, we also show that any measurement of pressure in a molecular system will fail to exactly capture the molecular configuration. This suggests that it is impossible to obtain the pressure in the Irving-Kirkwood limit using the commonly employed grid based averaging techniques. More importantly, below ℓ ≈3 in LJ reduced units, the PDFs depart from Gaussian statistics, and for ℓ =1.0 , a double peaked PDF is observed in the MOP but not VA pressure distributions. This departure from a Gaussian shape means that the average pressure is not the most representative or common value to arise. In addition to contributing to our understanding of local pressure formulas, this work shows a clear lower limit on the validity of simply taking the average value when coarse graining pressure from molecular (and colloidal) systems.

Towards the Irving-Kirkwood limit of the mechanical stress tensor.

PubMed

Smith, E R; Heyes, D M; Dini, D

2017-06-14

The probability density functions (PDFs) of the local measure of pressure as a function of the sampling volume are computed for a model Lennard-Jones (LJ) fluid using the Method of Planes (MOP) and Volume Averaging (VA) techniques. This builds on the study of Heyes, Dini, and Smith [J. Chem. Phys. 145, 104504 (2016)] which only considered the VA method for larger subvolumes. The focus here is typically on much smaller subvolumes than considered previously, which tend to the Irving-Kirkwood limit where the pressure tensor is defined at a point. The PDFs from the MOP and VA routes are compared for cubic subvolumes, V=ℓ 3 . Using very high grid-resolution and box-counting analysis, we also show that any measurement of pressure in a molecular system will fail to exactly capture the molecular configuration. This suggests that it is impossible to obtain the pressure in the Irving-Kirkwood limit using the commonly employed grid based averaging techniques. More importantly, below ℓ≈3 in LJ reduced units, the PDFs depart from Gaussian statistics, and for ℓ=1.0, a double peaked PDF is observed in the MOP but not VA pressure distributions. This departure from a Gaussian shape means that the average pressure is not the most representative or common value to arise. In addition to contributing to our understanding of local pressure formulas, this work shows a clear lower limit on the validity of simply taking the average value when coarse graining pressure from molecular (and colloidal) systems.

Binding site exploration of CCR5 using in silico methodologies: a 3D-QSAR approach.

PubMed

Gadhe, Changdev G; Kothandan, Gugan; Cho, Seung Joo

2013-01-01

Chemokine receptor 5 (CCR5) is an important receptor used by human immunodeficiency virus type 1 (HIV-1) to gain viral entry into host cell. In this study, we used a combined approach of comparative modeling, molecular docking, and three dimensional quantitative structure activity relationship (3D-QSAR) analyses to elucidate detailed interaction of CCR5 with their inhibitors. Docking study of the most potent inhibitor from a series of compounds was done to derive the bioactive conformation. Parameters such as random selection, rational selection, different charges and grid spacing were utilized in the model development to check their performance on the model predictivity. Final comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models were chosen based on the rational selection method, Gasteiger-Hückel charges and a grid spacing of 0.5 Å. Rational model for CoMFA (q(2) = 0.722, r(2) = 0.884, Q(2) = 0.669) and CoMSIA (q(2) = 0.712, r(2) = 0.825, Q(2) = 0.522) was obtained with good statistics. Mapping of contour maps onto CCR5 interface led us to better understand of the ligand-protein interaction. Docking analysis revealed that the Glu283 is crucial for interaction. Two new amino acid residues, Tyr89 and Thr167 were identified as important in ligand-protein interaction. No site directed mutagenesis studies on these residues have been reported.

Towards the Irving-Kirkwood limit of the mechanical stress tensor

PubMed Central

Heyes, D. M.; Dini, D.

2017-01-01

The probability density functions (PDFs) of the local measure of pressure as a function of the sampling volume are computed for a model Lennard-Jones (LJ) fluid using the Method of Planes (MOP) and Volume Averaging (VA) techniques. This builds on the study of Heyes, Dini, and Smith [J. Chem. Phys. 145, 104504 (2016)] which only considered the VA method for larger subvolumes. The focus here is typically on much smaller subvolumes than considered previously, which tend to the Irving-Kirkwood limit where the pressure tensor is defined at a point. The PDFs from the MOP and VA routes are compared for cubic subvolumes, V=ℓ3. Using very high grid-resolution and box-counting analysis, we also show that any measurement of pressure in a molecular system will fail to exactly capture the molecular configuration. This suggests that it is impossible to obtain the pressure in the Irving-Kirkwood limit using the commonly employed grid based averaging techniques. More importantly, below ℓ≈3 in LJ reduced units, the PDFs depart from Gaussian statistics, and for ℓ=1.0, a double peaked PDF is observed in the MOP but not VA pressure distributions. This departure from a Gaussian shape means that the average pressure is not the most representative or common value to arise. In addition to contributing to our understanding of local pressure formulas, this work shows a clear lower limit on the validity of simply taking the average value when coarse graining pressure from molecular (and colloidal) systems. PMID:29166053

A general and Robust Ray-Casting-Based Algorithm for Triangulating Surfaces at the Nanoscale

PubMed Central

Decherchi, Sergio; Rocchia, Walter

2013-01-01

We present a general, robust, and efficient ray-casting-based approach to triangulating complex manifold surfaces arising in the nano-bioscience field. This feature is inserted in a more extended framework that: i) builds the molecular surface of nanometric systems according to several existing definitions, ii) can import external meshes, iii) performs accurate surface area estimation, iv) performs volume estimation, cavity detection, and conditional volume filling, and v) can color the points of a grid according to their locations with respect to the given surface. We implemented our methods in the publicly available NanoShaper software suite (www.electrostaticszone.eu). Robustness is achieved using the CGAL library and an ad hoc ray-casting technique. Our approach can deal with any manifold surface (including nonmolecular ones). Those explicitly treated here are the Connolly-Richards (SES), the Skin, and the Gaussian surfaces. Test results indicate that it is robust to rotation, scale, and atom displacement. This last aspect is evidenced by cavity detection of the highly symmetric structure of fullerene, which fails when attempted by MSMS and has problems in EDTSurf. In terms of timings, NanoShaper builds the Skin surface three times faster than the single threaded version in Lindow et al. on a 100,000 atoms protein and triangulates it at least ten times more rapidly than the Kruithof algorithm. NanoShaper was integrated with the DelPhi Poisson-Boltzmann equation solver. Its SES grid coloring outperformed the DelPhi counterpart. To test the viability of our method on large systems, we chose one of the biggest molecular structures in the Protein Data Bank, namely the 1VSZ entry, which corresponds to the human adenovirus (180,000 atoms after Hydrogen addition). We were able to triangulate the corresponding SES and Skin surfaces (6.2 and 7.0 million triangles, respectively, at a scale of 2 grids per Å) on a middle-range workstation. PMID:23577073

Site Identification by Ligand Competitive Saturation (SILCS) Simulations for Fragment-Based Drug Design

PubMed Central

Faller, Christina E.; Raman, E. Prabhu; MacKerell, Alexander D.; Guvench, Olgun

2015-01-01

Fragment-based drug design (FBDD) involves screening low molecular weight molecules (“fragments”) that correspond to functional groups found in larger drug-like molecules to determine their binding to target proteins or nucleic acids. Based on the principle of thermodynamic additivity, two fragments that bind non-overlapping nearby sites on the target can be combined to yield a new molecule whose binding free energy is the sum of those of the fragments. Experimental FBDD approaches, like NMR and X-ray crystallography, have proven very useful but can be expensive in terms of time, materials, and labor. Accordingly, a variety of computational FBDD approaches have been developed that provide different levels of detail and accuracy. The Site Identification by Ligand Competitive Saturation (SILCS) method of computational FBDD uses all-atom explicit-solvent molecular dynamics (MD) simulations to identify fragment binding. The target is “soaked” in an aqueous solution with multiple fragments having different identities. The resulting computational competition assay reveals what small molecule types are most likely to bind which regions of the target. From SILCS simulations, 3D probability maps of fragment binding called “FragMaps” can be produced. Based on the probabilities relative to bulk, SILCS FragMaps can be used to determine “Grid Free Energies (GFEs),” which provide per-atom contributions to fragment binding affinities. For essentially no additional computational overhead relative to the production of the FragMaps, GFEs can be used to compute Ligand Grid Free Energies (LGFEs) for arbitrarily complex molecules, and these LGFEs can be used to rank-order the molecules in accordance with binding affinities. PMID:25709034

Towards data warehousing and mining of protein unfolding simulation data.

PubMed

Berrar, Daniel; Stahl, Frederic; Silva, Candida; Rodrigues, J Rui; Brito, Rui M M; Dubitzky, Werner

2005-10-01

The prediction of protein structure and the precise understanding of protein folding and unfolding processes remains one of the greatest challenges in structural biology and bioinformatics. Computer simulations based on molecular dynamics (MD) are at the forefront of the effort to gain a deeper understanding of these complex processes. Currently, these MD simulations are usually on the order of tens of nanoseconds, generate a large amount of conformational data and are computationally expensive. More and more groups run such simulations and generate a myriad of data, which raises new challenges in managing and analyzing these data. Because the vast range of proteins researchers want to study and simulate, the computational effort needed to generate data, the large data volumes involved, and the different types of analyses scientists need to perform, it is desirable to provide a public repository allowing researchers to pool and share protein unfolding data. To adequately organize, manage, and analyze the data generated by unfolding simulation studies, we designed a data warehouse system that is embedded in a grid environment to facilitate the seamless sharing of available computer resources and thus enable many groups to share complex molecular dynamics simulations on a more regular basis. To gain insight into the conformational fluctuations and stability of the monomeric forms of the amyloidogenic protein transthyretin (TTR), molecular dynamics unfolding simulations of the monomer of human TTR have been conducted. Trajectory data and meta-data of the wild-type (WT) protein and the highly amyloidogenic variant L55P-TTR represent the test case for the data warehouse. Web and grid services, especially pre-defined data mining services that can run on or 'near' the data repository of the data warehouse, are likely to play a pivotal role in the analysis of molecular dynamics unfolding data.

A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.

PubMed

Li, Yongxiu; Gao, Ya; Zhang, Xuqiang; Wang, Xingyu; Mou, Lirong; Duan, Lili; He, Xiao; Mei, Ye; Zhang, John Z H

2013-09-01

Main chain torsions of alanine dipeptide are parameterized into coupled 2-dimensional Fourier expansions based on quantum mechanical (QM) calculations at M06 2X/aug-cc-pvtz//HF/6-31G** level. Solvation effect is considered by employing polarizable continuum model. Utilization of the M06 2X functional leads to precise potential energy surface that is comparable to or even better than MP2 level, but with much less computational demand. Parameterization of the 2D expansions is against the full main chain torsion space instead of just a few low energy conformations. This procedure is similar to that for the development of AMBER03 force field, except unique weighting factor was assigned to all the grid points. To avoid inconsistency between quantum mechanical calculations and molecular modeling, the model peptide is further optimized at molecular mechanics level with main chain dihedral angles fixed before the calculation of the conformational energy on molecular mechanical level at each grid point, during which generalized Born model is employed. Difference in solvation models at quantum mechanics and molecular mechanics levels makes this parameterization procedure less straightforward. All force field parameters other than main chain torsions are taken from existing AMBER force field. With this new main chain torsion terms, we have studied the main chain dihedral distributions of ALA dipeptide and pentapeptide in aqueous solution. The results demonstrate that 2D main chain torsion is effective in delineating the energy variation associated with rotations along main chain dihedrals. This work is an implication for the necessity of more accurate description of main chain torsions in the future development of ab initio force field and it also raises a challenge to the development of quantum mechanical methods, especially the quantum mechanical solvation models.

Distributed intrusion detection system based on grid security model

NASA Astrophysics Data System (ADS)

Su, Jie; Liu, Yahui

2008-03-01

Grid computing has developed rapidly with the development of network technology and it can solve the problem of large-scale complex computing by sharing large-scale computing resource. In grid environment, we can realize a distributed and load balance intrusion detection system. This paper first discusses the security mechanism in grid computing and the function of PKI/CA in the grid security system, then gives the application of grid computing character in the distributed intrusion detection system (IDS) based on Artificial Immune System. Finally, it gives a distributed intrusion detection system based on grid security system that can reduce the processing delay and assure the detection rates.

A software platform for continuum modeling of ion channels based on unstructured mesh

NASA Astrophysics Data System (ADS)

Tu, B.; Bai, S. Y.; Chen, M. X.; Xie, Y.; Zhang, L. B.; Lu, B. Z.

2014-01-01

Most traditional continuum molecular modeling adopted finite difference or finite volume methods which were based on a structured mesh (grid). Unstructured meshes were only occasionally used, but an increased number of applications emerge in molecular simulations. To facilitate the continuum modeling of biomolecular systems based on unstructured meshes, we are developing a software platform with tools which are particularly beneficial to those approaches. This work describes the software system specifically for the simulation of a typical, complex molecular procedure: ion transport through a three-dimensional channel system that consists of a protein and a membrane. The platform contains three parts: a meshing tool chain for ion channel systems, a parallel finite element solver for the Poisson-Nernst-Planck equations describing the electrodiffusion process of ion transport, and a visualization program for continuum molecular modeling. The meshing tool chain in the platform, which consists of a set of mesh generation tools, is able to generate high-quality surface and volume meshes for ion channel systems. The parallel finite element solver in our platform is based on the parallel adaptive finite element package PHG which wass developed by one of the authors [1]. As a featured component of the platform, a new visualization program, VCMM, has specifically been developed for continuum molecular modeling with an emphasis on providing useful facilities for unstructured mesh-based methods and for their output analysis and visualization. VCMM provides a graphic user interface and consists of three modules: a molecular module, a meshing module and a numerical module. A demonstration of the platform is provided with a study of two real proteins, the connexin 26 and hemolysin ion channels.

Experiences of engineering Grid-based medical software.

PubMed

Estrella, F; Hauer, T; McClatchey, R; Odeh, M; Rogulin, D; Solomonides, T

2007-08-01

Grid-based technologies are emerging as potential solutions for managing and collaborating distributed resources in the biomedical domain. Few examples exist, however, of successful implementations of Grid-enabled medical systems and even fewer have been deployed for evaluation in practice. The objective of this paper is to evaluate the use in clinical practice of a Grid-based imaging prototype and to establish directions for engineering future medical Grid developments and their subsequent deployment. The MammoGrid project has deployed a prototype system for clinicians using the Grid as its information infrastructure. To assist in the specification of the system requirements (and for the first time in healthgrid applications), use-case modelling has been carried out in close collaboration with clinicians and radiologists who had no prior experience of this modelling technique. A critical qualitative and, where possible, quantitative analysis of the MammoGrid prototype is presented leading to a set of recommendations from the delivery of the first deployed Grid-based medical imaging application. We report critically on the application of software engineering techniques in the specification and implementation of the MammoGrid project and show that use-case modelling is a suitable vehicle for representing medical requirements and for communicating effectively with the clinical community. This paper also discusses the practical advantages and limitations of applying the Grid to real-life clinical applications and presents the consequent lessons learned. The work presented in this paper demonstrates that given suitable commitment from collaborating radiologists it is practical to deploy in practice medical imaging analysis applications using the Grid but that standardization in and stability of the Grid software is a necessary pre-requisite for successful healthgrids. The MammoGrid prototype has therefore paved the way for further advanced Grid-based deployments in the medical and biomedical domains.

Global Population Distribution (1990),Terrestrial Area and Country Name Information on a One by One Degree Grid Cell Basis

DOE Data Explorer

Li, Yi-Fan [Canadian Global Emissions Inventory Centre, Downsview, Ontario (Canada); Brenkert, A. L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

1996-01-01

This data base contains gridded (one degree by one degree) information on the world-wide distribution of the population for 1990 and country-specific information on the percentage of the country's population present in each grid cell (Li, 1996a). Secondly, the data base contains the percentage of a country's total area in a grid cell and the country's percentage of the grid cell that is terrestrial (Li, 1996b). Li (1996b) also developed an indicator signifying how many countries are represented in a grid cell and if a grid cell is part of the sea; this indicator is only relevant for the land, countries, and sea-partitioning information of the grid cell. Thirdly, the data base includes the latitude and longitude coordinates of each grid cell; a grid code number, which is a translation of the latitude/longitude value and is used in the Global Emission Inventory Activity (GEIA) data bases; the country or region's name; and the United Nations three-digit country code that represents that name.

Fluctuating hydrodynamics for multiscale modeling and simulation: energy and heat transfer in molecular fluids.

PubMed

Shang, Barry Z; Voulgarakis, Nikolaos K; Chu, Jhih-Wei

2012-07-28

This work illustrates that fluctuating hydrodynamics (FHD) simulations can be used to capture the thermodynamic and hydrodynamic responses of molecular fluids at the nanoscale, including those associated with energy and heat transfer. Using all-atom molecular dynamics (MD) trajectories as the reference data, the atomistic coordinates of each snapshot are mapped onto mass, momentum, and energy density fields on Eulerian grids to generate a corresponding field trajectory. The molecular length-scale associated with finite molecule size is explicitly imposed during this coarse-graining by requiring that the variances of density fields scale inversely with the grid volume. From the fluctuations of field variables, the response functions and transport coefficients encoded in the all-atom MD trajectory are computed. By using the extracted fluid properties in FHD simulations, we show that the fluctuations and relaxation of hydrodynamic fields quantitatively match with those observed in the reference all-atom MD trajectory, hence establishing compatibility between the atomistic and field representations. We also show that inclusion of energy transfer in the FHD equations can more accurately capture the thermodynamic and hydrodynamic responses of molecular fluids. The results indicate that the proposed MD-to-FHD mapping with explicit consideration of finite molecule size provides a robust framework for coarse-graining the solution phase of complex molecular systems.

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

Vijayakumar, M.; Nie, Zimin; Walter, Eric D.

Redox flow battery (RFB) is a promising candidate for energy storage component in designing resilient grid scale power supply due to the advantage of the separation of power and energy. However, poorly understood chemical and thermal stability issues of electrolytes currently limit the performance of RFB. Designing of high performance stable electrolytes requires comprehensive knowledge about the molecular level solvation structure and dynamics of their redox active species. The molecular level understanding of detrimental V2O5 precipitation process led to successful designing of mixed acid based electrolytes for vanadium redox flow batteries (VRFB). The higher stability of mixed acid based electrolytesmore » is attributed to the choice of hydrochloric acid as optimal co-solvent, which provides chloride anions for ligand exchange process in vanadium solvation structure. The role of chloride counter anion on solvation structure and dynamics of vanadium species were studied using combined magnetic resonance spectroscopy and DFT based theoretical methods. Finally, the solvation phenomenon of multiple vanadium species and their impact on VRFB electrolyte chemical stability were discussed.« less

DEM Based Modeling: Grid or TIN? The Answer Depends

NASA Astrophysics Data System (ADS)

Ogden, F. L.; Moreno, H. A.

2015-12-01

The availability of petascale supercomputing power has enabled process-based hydrological simulations on large watersheds and two-way coupling with mesoscale atmospheric models. Of course with increasing watershed scale come corresponding increases in watershed complexity, including wide ranging water management infrastructure and objectives, and ever increasing demands for forcing data. Simulations of large watersheds using grid-based models apply a fixed resolution over the entire watershed. In large watersheds, this means an enormous number of grids, or coarsening of the grid resolution to reduce memory requirements. One alternative to grid-based methods is the triangular irregular network (TIN) approach. TINs provide the flexibility of variable resolution, which allows optimization of computational resources by providing high resolution where necessary and low resolution elsewhere. TINs also increase required effort in model setup, parameter estimation, and coupling with forcing data which are often gridded. This presentation discusses the costs and benefits of the use of TINs compared to grid-based methods, in the context of large watershed simulations within the traditional gridded WRF-HYDRO framework and the new TIN-based ADHydro high performance computing watershed simulator.

Near-Body Grid Adaption for Overset Grids

NASA Technical Reports Server (NTRS)

Buning, Pieter G.; Pulliam, Thomas H.

2016-01-01

A solution adaption capability for curvilinear near-body grids has been implemented in the OVERFLOW overset grid computational fluid dynamics code. The approach follows closely that used for the Cartesian off-body grids, but inserts refined grids in the computational space of original near-body grids. Refined curvilinear grids are generated using parametric cubic interpolation, with one-sided biasing based on curvature and stretching ratio of the original grid. Sensor functions, grid marking, and solution interpolation tasks are implemented in the same fashion as for off-body grids. A goal-oriented procedure, based on largest error first, is included for controlling growth rate and maximum size of the adapted grid system. The adaption process is almost entirely parallelized using MPI, resulting in a capability suitable for viscous, moving body simulations. Two- and three-dimensional examples are presented.

Adaptive EAGLE dynamic solution adaptation and grid quality enhancement

NASA Technical Reports Server (NTRS)

Luong, Phu Vinh; Thompson, J. F.; Gatlin, B.; Mastin, C. W.; Kim, H. J.

1992-01-01

In the effort described here, the elliptic grid generation procedure in the EAGLE grid code was separated from the main code into a subroutine, and a new subroutine which evaluates several grid quality measures at each grid point was added. The elliptic grid routine can now be called, either by a computational fluid dynamics (CFD) code to generate a new adaptive grid based on flow variables and quality measures through multiple adaptation, or by the EAGLE main code to generate a grid based on quality measure variables through static adaptation. Arrays of flow variables can be read into the EAGLE grid code for use in static adaptation as well. These major changes in the EAGLE adaptive grid system make it easier to convert any CFD code that operates on a block-structured grid (or single-block grid) into a multiple adaptive code.

GLAD: a system for developing and deploying large-scale bioinformatics grid.

PubMed

Teo, Yong-Meng; Wang, Xianbing; Ng, Yew-Kwong

2005-03-01

Grid computing is used to solve large-scale bioinformatics problems with gigabytes database by distributing the computation across multiple platforms. Until now in developing bioinformatics grid applications, it is extremely tedious to design and implement the component algorithms and parallelization techniques for different classes of problems, and to access remotely located sequence database files of varying formats across the grid. In this study, we propose a grid programming toolkit, GLAD (Grid Life sciences Applications Developer), which facilitates the development and deployment of bioinformatics applications on a grid. GLAD has been developed using ALiCE (Adaptive scaLable Internet-based Computing Engine), a Java-based grid middleware, which exploits the task-based parallelism. Two bioinformatics benchmark applications, such as distributed sequence comparison and distributed progressive multiple sequence alignment, have been developed using GLAD.

Schwarz-Christoffel Conformal Mapping based Grid Generation for Global Oceanic Circulation Models

NASA Astrophysics Data System (ADS)

Xu, Shiming

2015-04-01

We propose new grid generation algorithms for global ocean general circulation models (OGCMs). Contrary to conventional, analytical forms based dipolar or tripolar grids, the new algorithm are based on Schwarz-Christoffel (SC) conformal mapping with prescribed boundary information. While dealing with the conventional grid design problem of pole relocation, it also addresses more advanced issues of computational efficiency and the new requirements on OGCM grids arisen from the recent trend of high-resolution and multi-scale modeling. The proposed grid generation algorithm could potentially achieve the alignment of grid lines to coastlines, enhanced spatial resolution in coastal regions, and easier computational load balance. Since the generated grids are still orthogonal curvilinear, they can be readily 10 utilized in existing Bryan-Cox-Semtner type ocean models. The proposed methodology can also be applied to the grid generation task for regional ocean modeling when complex land-ocean distribution is present.

Spatial services grid

NASA Astrophysics Data System (ADS)

Cao, Jian; Li, Qi; Cheng, Jicheng

2005-10-01

This paper discusses the concept, key technologies and main application of Spatial Services Grid. The technologies of Grid computing and Webservice is playing a revolutionary role in studying the spatial information services. The concept of the SSG (Spatial Services Grid) is put forward based on the SIG (Spatial Information Grid) and OGSA (open grid service architecture). Firstly, the grid computing is reviewed and the key technologies of SIG and their main applications are reviewed. Secondly, the grid computing and three kinds of SIG (in broad sense)--SDG (spatial data grid), SIG (spatial information grid) and SSG (spatial services grid) and their relationships are proposed. Thirdly, the key technologies of the SSG (spatial services grid) is put forward. Finally, three representative applications of SSG (spatial services grid) are discussed. The first application is urban location based services gird, which is a typical spatial services grid and can be constructed on OGSA (Open Grid Services Architecture) and digital city platform. The second application is region sustainable development grid which is the key to the urban development. The third application is Region disaster and emergency management services grid.

GRID and docking analyses reveal a molecular basis for flavonoid inhibition of Src family kinase activity.

PubMed

Wright, Bernice; Watson, Kimberly A; McGuffin, Liam J; Lovegrove, Julie A; Gibbins, Jonathan M

2015-11-01

Flavonoids reduce cardiovascular disease risk through anti-inflammatory, anti-coagulant and anti-platelet actions. One key flavonoid inhibitory mechanism is blocking kinase activity that drives these processes. Flavonoids attenuate activities of kinases including phosphoinositide-3-kinase, Fyn, Lyn, Src, Syk, PKC, PIM1/2, ERK, JNK and PKA. X-ray crystallographic analyses of kinase-flavonoid complexes show that flavonoid ring systems and their hydroxyl substitutions are important structural features for their binding to kinases. A clearer understanding of structural interactions of flavonoids with kinases is necessary to allow construction of more potent and selective counterparts. We examined flavonoid (quercetin, apigenin and catechin) interactions with Src family kinases (Lyn, Fyn and Hck) applying the Sybyl docking algorithm and GRID. A homology model (Lyn) was used in our analyses to demonstrate that high-quality predicted kinase structures are suitable for flavonoid computational studies. Our docking results revealed potential hydrogen bond contacts between flavonoid hydroxyls and kinase catalytic site residues. Identification of plausible contacts indicated that quercetin formed the most energetically stable interactions, apigenin lacked hydroxyl groups necessary for important contacts and the non-planar structure of catechin could not support predicted hydrogen bonding patterns. GRID analysis using a hydroxyl functional group supported docking results. Based on these findings, we predicted that quercetin would inhibit activities of Src family kinases with greater potency than apigenin and catechin. We validated this prediction using in vitro kinase assays. We conclude that our study can be used as a basis to construct virtual flavonoid interaction libraries to guide drug discovery using these compounds as molecular templates. Crown Copyright © 2015. Published by Elsevier Inc. All rights reserved.

Conservative treatment of boundary interfaces for overlaid grids and multi-level grid adaptations

NASA Technical Reports Server (NTRS)

Moon, Young J.; Liou, Meng-Sing

1989-01-01

Conservative algorithms for boundary interfaces of overlaid grids are presented. The basic method is zeroth order, and is extended to a higher order method using interpolation and subcell decomposition. The present method, strictly based on a conservative constraint, is tested with overlaid grids for various applications of unsteady and steady supersonic inviscid flows with strong shock waves. The algorithm is also applied to a multi-level grid adaptation in which the next level finer grid is overlaid on the coarse base grid with an arbitrary orientation.

Grid artifact reduction for direct digital radiography detectors based on rotated stationary grids with homomorphic filtering

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

Kim, Dong Sik; Lee, Sanggyun

2013-06-15

Purpose: Grid artifacts are caused when using the antiscatter grid in obtaining digital x-ray images. In this paper, research on grid artifact reduction techniques is conducted especially for the direct detectors, which are based on amorphous selenium. Methods: In order to analyze and reduce the grid artifacts, the authors consider a multiplicative grid image model and propose a homomorphic filtering technique. For minimal damage due to filters, which are used to suppress the grid artifacts, rotated grids with respect to the sampling direction are employed, and min-max optimization problems for searching optimal grid frequencies and angles for given sampling frequenciesmore » are established. The authors then propose algorithms for the grid artifact reduction based on the band-stop filters as well as low-pass filters. Results: The proposed algorithms are experimentally tested for digital x-ray images, which are obtained from direct detectors with the rotated grids, and are compared with other algorithms. It is shown that the proposed algorithms can successfully reduce the grid artifacts for direct detectors. Conclusions: By employing the homomorphic filtering technique, the authors can considerably suppress the strong grid artifacts with relatively narrow-bandwidth filters compared to the normal filtering case. Using rotated grids also significantly reduces the ringing artifact. Furthermore, for specific grid frequencies and angles, the authors can use simple homomorphic low-pass filters in the spatial domain, and thus alleviate the grid artifacts with very low implementation complexity.« less

A modified adjoint-based grid adaptation and error correction method for unstructured grid

NASA Astrophysics Data System (ADS)

Cui, Pengcheng; Li, Bin; Tang, Jing; Chen, Jiangtao; Deng, Youqi

2018-05-01

Grid adaptation is an important strategy to improve the accuracy of output functions (e.g. drag, lift, etc.) in computational fluid dynamics (CFD) analysis and design applications. This paper presents a modified robust grid adaptation and error correction method for reducing simulation errors in integral outputs. The procedure is based on discrete adjoint optimization theory in which the estimated global error of output functions can be directly related to the local residual error. According to this relationship, local residual error contribution can be used as an indicator in a grid adaptation strategy designed to generate refined grids for accurately estimating the output functions. This grid adaptation and error correction method is applied to subsonic and supersonic simulations around three-dimensional configurations. Numerical results demonstrate that the sensitive grids to output functions are detected and refined after grid adaptation, and the accuracy of output functions is obviously improved after error correction. The proposed grid adaptation and error correction method is shown to compare very favorably in terms of output accuracy and computational efficiency relative to the traditional featured-based grid adaptation.

Patterning nanowire and micro-nanoparticle array on micropillar-structured surface: Experiment and modeling.

PubMed

Lin, Chung Hsun; Guan, Jingjiao; Chau, Shiu Wu; Chen, Shia Chung; Lee, L James

2010-08-04

DNA molecules in a solution can be immobilized and stretched into a highly ordered array on a solid surface containing micropillars by molecular combing technique. However, the mechanism of this process is not well understood. In this study, we demonstrated the generation of DNA nanostrand array with linear, zigzag, and fork-zigzag patterns and the microfluidic processes are modeled based on a deforming body-fitted grid approach. The simulation results provide insights for explaining the stretching, immobilizing, and patterning of DNA molecules observed in the experiments.

Enhancing adaptive sparse grid approximations and improving refinement strategies using adjoint-based a posteriori error estimates

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

Jakeman, J.D., E-mail: jdjakem@sandia.gov; Wildey, T.

2015-01-01

In this paper we present an algorithm for adaptive sparse grid approximations of quantities of interest computed from discretized partial differential equations. We use adjoint-based a posteriori error estimates of the physical discretization error and the interpolation error in the sparse grid to enhance the sparse grid approximation and to drive adaptivity of the sparse grid. Utilizing these error estimates provides significantly more accurate functional values for random samples of the sparse grid approximation. We also demonstrate that alternative refinement strategies based upon a posteriori error estimates can lead to further increases in accuracy in the approximation over traditional hierarchicalmore » surplus based strategies. Throughout this paper we also provide and test a framework for balancing the physical discretization error with the stochastic interpolation error of the enhanced sparse grid approximation.« less

Method and source for producing a high concentration of positively charged molecular hydrogen or deuterium ions

DOEpatents

Ehlers, Kenneth W.; Leung, Ka-Ngo

1988-01-01

A high concentration of positive molecular ions of hydrogen or deuterium gas is extracted from a positive ion source having a short path length of extracted ions, relative to the mean free path of the gas molecules, to minimize the production of other ion species by collision between the positive ions and gas molecules. The ion source has arrays of permanent magnets to produce a multi-cusp magnetic field in regions remote from the plasma grid and the electron emitters, for largely confining the plasma to the space therebetween. The ion source has a chamber which is short in length, relative to its transverse dimensions, and the electron emitters are at an even shorter distance from the plasma grid, which contains one or more extraction apertures.

On the use of Schwarz-Christoffel conformal mappings to the grid generation for global ocean models

NASA Astrophysics Data System (ADS)

Xu, S.; Wang, B.; Liu, J.

2015-02-01

In this article we propose two conformal mapping based grid generation algorithms for global ocean general circulation models (OGCMs). Contrary to conventional, analytical forms based dipolar or tripolar grids, the new algorithms are based on Schwarz-Christoffel (SC) conformal mapping with prescribed boundary information. While dealing with the basic grid design problem of pole relocation, these new algorithms also address more advanced issues such as smoothed scaling factor, or the new requirements on OGCM grids arisen from the recent trend of high-resolution and multi-scale modeling. The proposed grid generation algorithm could potentially achieve the alignment of grid lines to coastlines, enhanced spatial resolution in coastal regions, and easier computational load balance. Since the generated grids are still orthogonal curvilinear, they can be readily utilized in existing Bryan-Cox-Semtner type ocean models. The proposed methodology can also be applied to the grid generation task for regional ocean modeling where complex land-ocean distribution is present.

A Gateway for Phylogenetic Analysis Powered by Grid Computing Featuring GARLI 2.0

PubMed Central

Bazinet, Adam L.; Zwickl, Derrick J.; Cummings, Michael P.

2014-01-01

We introduce molecularevolution.org, a publicly available gateway for high-throughput, maximum-likelihood phylogenetic analysis powered by grid computing. The gateway features a garli 2.0 web service that enables a user to quickly and easily submit thousands of maximum likelihood tree searches or bootstrap searches that are executed in parallel on distributed computing resources. The garli web service allows one to easily specify partitioned substitution models using a graphical interface, and it performs sophisticated post-processing of phylogenetic results. Although the garli web service has been used by the research community for over three years, here we formally announce the availability of the service, describe its capabilities, highlight new features and recent improvements, and provide details about how the grid system efficiently delivers high-quality phylogenetic results. [garli, gateway, grid computing, maximum likelihood, molecular evolution portal, phylogenetics, web service.] PMID:24789072

FUN3D Grid Refinement and Adaptation Studies for the Ares Launch Vehicle

NASA Technical Reports Server (NTRS)

Bartels, Robert E.; Vasta, Veer; Carlson, Jan-Renee; Park, Mike; Mineck, Raymond E.

2010-01-01

This paper presents grid refinement and adaptation studies performed in conjunction with computational aeroelastic analyses of the Ares crew launch vehicle (CLV). The unstructured grids used in this analysis were created with GridTool and VGRID while the adaptation was performed using the Computational Fluid Dynamic (CFD) code FUN3D with a feature based adaptation software tool. GridTool was developed by ViGYAN, Inc. while the last three software suites were developed by NASA Langley Research Center. The feature based adaptation software used here operates by aligning control volumes with shock and Mach line structures and by refining/de-refining where necessary. It does not redistribute node points on the surface. This paper assesses the sensitivity of the complex flow field about a launch vehicle to grid refinement. It also assesses the potential of feature based grid adaptation to improve the accuracy of CFD analysis for a complex launch vehicle configuration. The feature based adaptation shows the potential to improve the resolution of shocks and shear layers. Further development of the capability to adapt the boundary layer and surface grids of a tetrahedral grid is required for significant improvements in modeling the flow field.

Error Estimates of the Ares I Computed Turbulent Ascent Longitudinal Aerodynamic Analysis

NASA Technical Reports Server (NTRS)

Abdol-Hamid, Khaled S.; Ghaffari, Farhad

2012-01-01

Numerical predictions of the longitudinal aerodynamic characteristics for the Ares I class of vehicles, along with the associated error estimate derived from an iterative convergence grid refinement, are presented. Computational results are based on an unstructured grid, Reynolds-averaged Navier-Stokes analysis. The validity of the approach to compute the associated error estimates, derived from a base grid to an extrapolated infinite-size grid, was first demonstrated on a sub-scaled wind tunnel model at representative ascent flow conditions for which the experimental data existed. Such analysis at the transonic flow conditions revealed a maximum deviation of about 23% between the computed longitudinal aerodynamic coefficients with the base grid and the measured data across the entire roll angles. This maximum deviation from the wind tunnel data was associated with the computed normal force coefficient at the transonic flow condition and was reduced to approximately 16% based on the infinite-size grid. However, all the computed aerodynamic coefficients with the base grid at the supersonic flow conditions showed a maximum deviation of only about 8% with that level being improved to approximately 5% for the infinite-size grid. The results and the error estimates based on the established procedure are also presented for the flight flow conditions.

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

Arakawa, Akio; Konor, C.S.

Two types of vertical grids are used for atmospheric models: The Lorenz (L grid) and the Charney-Phillips grid (CP grid). In this paper, problems with the L grid are pointed out that are due to the existence of an extra degree of freedom in the vertical distribution of the temperature (and the potential temperature). Then a vertical differencing of the primitive equations based on the CP grid is presented, while most of the advantages of the L grid in a hybrid {sigma}-p vetical coordinate are maintained. The discrete hydrostatic equation is constructed in such a way that it is freemore » from the vertical computational mode in the thermal field. Also, the vertical advection of the potential temperature in the discrete thermodynamic equation is constructed in such a way that it reduces to the standard (and most straightforward) vertical differencing of the quasigeostrophic equations based on the CP grid. Simulations of standing oscillations superposed on a resting atmosphere are presented using two vertically discrete models, one based on the L grid and the other on the CP grid. The comparison of the simulations shows that with the L grid a stationary vertically zigzag pattern dominates in the thermal field, while with the CP grid no such pattern is evident. Simulations of the growth of an extrapolated cyclone in a cyclic channel on a {beta} plan are also presented using two different {sigma}-coordinate models, again one with the L grid and the other with the CP grid, starting from random disturbances. 17 refs., 8 figs.« less

caGrid 1.0: a Grid enterprise architecture for cancer research.

PubMed

Oster, Scott; Langella, Stephen; Hastings, Shannon; Ervin, David; Madduri, Ravi; Kurc, Tahsin; Siebenlist, Frank; Covitz, Peter; Shanbhag, Krishnakant; Foster, Ian; Saltz, Joel

2007-10-11

caGrid is the core Grid architecture of the NCI-sponsored cancer Biomedical Informatics Grid (caBIG) program. The current release, caGrid version 1.0, is developed as the production Grid software infrastructure of caBIG. Based on feedback from adopters of the previous version (caGrid 0.5), it has been significantly enhanced with new features and improvements to existing components. This paper presents an overview of caGrid 1.0, its main components, and enhancements over caGrid 0.5.

Enhancing adaptive sparse grid approximations and improving refinement strategies using adjoint-based a posteriori error estimates

DOE PAGES

Jakeman, J. D.; Wildey, T.

2015-01-01

In this paper we present an algorithm for adaptive sparse grid approximations of quantities of interest computed from discretized partial differential equations. We use adjoint-based a posteriori error estimates of the interpolation error in the sparse grid to enhance the sparse grid approximation and to drive adaptivity. We show that utilizing these error estimates provides significantly more accurate functional values for random samples of the sparse grid approximation. We also demonstrate that alternative refinement strategies based upon a posteriori error estimates can lead to further increases in accuracy in the approximation over traditional hierarchical surplus based strategies. Throughout this papermore » we also provide and test a framework for balancing the physical discretization error with the stochastic interpolation error of the enhanced sparse grid approximation.« less

MaGate Simulator: A Simulation Environment for a Decentralized Grid Scheduler

NASA Astrophysics Data System (ADS)

Huang, Ye; Brocco, Amos; Courant, Michele; Hirsbrunner, Beat; Kuonen, Pierre

This paper presents a simulator for of a decentralized modular grid scheduler named MaGate. MaGate’s design emphasizes scheduler interoperability by providing intelligent scheduling serving the grid community as a whole. Each MaGate scheduler instance is able to deal with dynamic scheduling conditions, with continuously arriving grid jobs. Received jobs are either allocated on local resources, or delegated to other MaGates for remote execution. The proposed MaGate simulator is based on GridSim toolkit and Alea simulator, and abstracts the features and behaviors of complex fundamental grid elements, such as grid jobs, grid resources, and grid users. Simulation of scheduling tasks is supported by a grid network overlay simulator executing distributed ant-based swarm intelligence algorithms to provide services such as group communication and resource discovery. For evaluation, a comparison of behaviors of different collaborative policies among a community of MaGates is provided. Results support the use of the proposed approach as a functional ready grid scheduler simulator.

GATE: software for the analysis and visualization of high-dimensional time series expression data.

PubMed

MacArthur, Ben D; Lachmann, Alexander; Lemischka, Ihor R; Ma'ayan, Avi

2010-01-01

We present Grid Analysis of Time series Expression (GATE), an integrated computational software platform for the analysis and visualization of high-dimensional biomolecular time series. GATE uses a correlation-based clustering algorithm to arrange molecular time series on a two-dimensional hexagonal array and dynamically colors individual hexagons according to the expression level of the molecular component to which they are assigned, to create animated movies of systems-level molecular regulatory dynamics. In order to infer potential regulatory control mechanisms from patterns of correlation, GATE also allows interactive interroga-tion of movies against a wide variety of prior knowledge datasets. GATE movies can be paused and are interactive, allowing users to reconstruct networks and perform functional enrichment analyses. Movies created with GATE can be saved in Flash format and can be inserted directly into PDF manuscript files as interactive figures. GATE is available for download and is free for academic use from http://amp.pharm.mssm.edu/maayan-lab/gate.htm

On Accuracy of Adaptive Grid Methods for Captured Shocks

NASA Technical Reports Server (NTRS)

Yamaleev, Nail K.; Carpenter, Mark H.

2002-01-01

The accuracy of two grid adaptation strategies, grid redistribution and local grid refinement, is examined by solving the 2-D Euler equations for the supersonic steady flow around a cylinder. Second- and fourth-order linear finite difference shock-capturing schemes, based on the Lax-Friedrichs flux splitting, are used to discretize the governing equations. The grid refinement study shows that for the second-order scheme, neither grid adaptation strategy improves the numerical solution accuracy compared to that calculated on a uniform grid with the same number of grid points. For the fourth-order scheme, the dominant first-order error component is reduced by the grid adaptation, while the design-order error component drastically increases because of the grid nonuniformity. As a result, both grid adaptation techniques improve the numerical solution accuracy only on the coarsest mesh or on very fine grids that are seldom found in practical applications because of the computational cost involved. Similar error behavior has been obtained for the pressure integral across the shock. A simple analysis shows that both grid adaptation strategies are not without penalties in the numerical solution accuracy. Based on these results, a new grid adaptation criterion for captured shocks is proposed.

On the use of Schwarz-Christoffel conformal mappings to the grid generation for global ocean models

NASA Astrophysics Data System (ADS)

Xu, S.; Wang, B.; Liu, J.

2015-10-01

In this article we propose two grid generation methods for global ocean general circulation models. Contrary to conventional dipolar or tripolar grids, the proposed methods are based on Schwarz-Christoffel conformal mappings that map areas with user-prescribed, irregular boundaries to those with regular boundaries (i.e., disks, slits, etc.). The first method aims at improving existing dipolar grids. Compared with existing grids, the sample grid achieves a better trade-off between the enlargement of the latitudinal-longitudinal portion and the overall smooth grid cell size transition. The second method addresses more modern and advanced grid design requirements arising from high-resolution and multi-scale ocean modeling. The generated grids could potentially achieve the alignment of grid lines to the large-scale coastlines, enhanced spatial resolution in coastal regions, and easier computational load balance. Since the grids are orthogonal curvilinear, they can be easily utilized by the majority of ocean general circulation models that are based on finite difference and require grid orthogonality. The proposed grid generation algorithms can also be applied to the grid generation for regional ocean modeling where complex land-sea distribution is present.

Atomic and molecular far-infrared lines from high redshift galaxies

NASA Astrophysics Data System (ADS)

Vallini, L.

2015-03-01

The advent of Atacama Large Millimeter-submillimeter Array (ALMA), with its unprecedented sensitivity, makes it possible the detection of far-infrared (FIR) metal cooling and molecular lines from the first galaxies that formed after the Big Bang. These lines represent a powerful tool to shed light on the physical properties of the interstellar medium (ISM) in high-redshift sources. In what follows we show the potential of a physically motivated theoretical approach that we developed to predict the ISM properties of high redshift galaxies. The model allows to infer, as a function of the metallicity, the luminosities of various FIR lines observable with ALMA. It is based on high resolution cosmological simulations of star-forming galaxies at the end of the Epoch of Reionization (z˜eq6) , further implemented with sub-grid physics describing the cooling and the heating processes that take place in the neutral diffuse ISM. Finally we show how a different approach based on semi-analytical calculations can allow to predict the CO flux function at z>6.

DNA-nanostructure-assembly by sequential spotting

PubMed Central

2011-01-01

Background The ability to create nanostructures with biomolecules is one of the key elements in nanobiotechnology. One of the problems is the expensive and mostly custom made equipment which is needed for their development. We intended to reduce material costs and aimed at miniaturization of the necessary tools that are essential for nanofabrication. Thus we combined the capabilities of molecular ink lithography with DNA-self-assembling capabilities to arrange DNA in an independent array which allows addressing molecules in nanoscale dimensions. Results For the construction of DNA based nanostructures a method is presented that allows an arrangement of DNA strands in such a way that they can form a grid that only depends on the spotted pattern of the anchor molecules. An atomic force microscope (AFM) has been used for molecular ink lithography to generate small spots. The sequential spotting process allows the immobilization of several different functional biomolecules with a single AFM-tip. This grid which delivers specific addresses for the prepared DNA-strand serves as a two-dimensional anchor to arrange the sequence according to the pattern. Once the DNA-nanoarray has been formed, it can be functionalized by PNA (peptide nucleic acid) to incorporate advanced structures. Conclusions The production of DNA-nanoarrays is a promising task for nanobiotechnology. The described method allows convenient and low cost preparation of nanoarrays. PNA can be used for complex functionalization purposes as well as a structural element. PMID:22099392

caGrid 1.0: A Grid Enterprise Architecture for Cancer Research

PubMed Central

Oster, Scott; Langella, Stephen; Hastings, Shannon; Ervin, David; Madduri, Ravi; Kurc, Tahsin; Siebenlist, Frank; Covitz, Peter; Shanbhag, Krishnakant; Foster, Ian; Saltz, Joel

2007-01-01

caGrid is the core Grid architecture of the NCI-sponsored cancer Biomedical Informatics Grid (caBIGTM) program. The current release, caGrid version 1.0, is developed as the production Grid software infrastructure of caBIGTM. Based on feedback from adopters of the previous version (caGrid 0.5), it has been significantly enhanced with new features and improvements to existing components. This paper presents an overview of caGrid 1.0, its main components, and enhancements over caGrid 0.5. PMID:18693901

Parallel high-performance grid computing: capabilities and opportunities of a novel demanding service and business class allowing highest resource efficiency.

PubMed

Kepper, Nick; Ettig, Ramona; Dickmann, Frank; Stehr, Rene; Grosveld, Frank G; Wedemann, Gero; Knoch, Tobias A

2010-01-01

Especially in the life-science and the health-care sectors the huge IT requirements are imminent due to the large and complex systems to be analysed and simulated. Grid infrastructures play here a rapidly increasing role for research, diagnostics, and treatment, since they provide the necessary large-scale resources efficiently. Whereas grids were first used for huge number crunching of trivially parallelizable problems, increasingly parallel high-performance computing is required. Here, we show for the prime example of molecular dynamic simulations how the presence of large grid clusters including very fast network interconnects within grid infrastructures allows now parallel high-performance grid computing efficiently and thus combines the benefits of dedicated super-computing centres and grid infrastructures. The demands for this service class are the highest since the user group has very heterogeneous requirements: i) two to many thousands of CPUs, ii) different memory architectures, iii) huge storage capabilities, and iv) fast communication via network interconnects, are all needed in different combinations and must be considered in a highly dedicated manner to reach highest performance efficiency. Beyond, advanced and dedicated i) interaction with users, ii) the management of jobs, iii) accounting, and iv) billing, not only combines classic with parallel high-performance grid usage, but more importantly is also able to increase the efficiency of IT resource providers. Consequently, the mere "yes-we-can" becomes a huge opportunity like e.g. the life-science and health-care sectors as well as grid infrastructures by reaching higher level of resource efficiency.

Thermodynamic properties of water molecules in the presence of cosolute depend on DNA structure: a study using grid inhomogeneous solvation theory

PubMed Central

Nakano, Miki; Tateishi-Karimata, Hisae; Tanaka, Shigenori; Tama, Florence; Miyashita, Osamu; Nakano, Shu-ichi; Sugimoto, Naoki

2015-01-01

In conditions that mimic those of the living cell, where various biomolecules and other components are present, DNA strands can adopt many structures in addition to the canonical B-form duplex. Previous studies in the presence of cosolutes that induce molecular crowding showed that thermal stabilities of DNA structures are associated with the properties of the water molecules around the DNAs. To understand how cosolutes, such as ethylene glycol, affect the thermal stability of DNA structures, we investigated the thermodynamic properties of water molecules around a hairpin duplex and a G-quadruplex using grid inhomogeneous solvation theory (GIST) with or without cosolutes. Our analysis indicated that (i) cosolutes increased the free energy of water molecules around DNA by disrupting water–water interactions, (ii) ethylene glycol more effectively disrupted water–water interactions around Watson–Crick base pairs than those around G-quartets or non-paired bases, (iii) due to the negative electrostatic potential there was a thicker hydration shell around G-quartets than around Watson–Crick-paired bases. Our findings suggest that the thermal stability of the hydration shell around DNAs is one factor that affects the thermal stabilities of DNA structures under the crowding conditions. PMID:26538600

Optimal Control of Micro Grid Operation Mode Seamless Switching Based on Radau Allocation Method

NASA Astrophysics Data System (ADS)

Chen, Xiaomin; Wang, Gang

2017-05-01

The seamless switching process of micro grid operation mode directly affects the safety and stability of its operation. According to the switching process from island mode to grid-connected mode of micro grid, we establish a dynamic optimization model based on two grid-connected inverters. We use Radau allocation method to discretize the model, and use Newton iteration method to obtain the optimal solution. Finally, we implement the optimization mode in MATLAB and get the optimal control trajectory of the inverters.

GridTool: A surface modeling and grid generation tool

NASA Technical Reports Server (NTRS)

Samareh-Abolhassani, Jamshid

1995-01-01

GridTool is designed around the concept that the surface grids are generated on a set of bi-linear patches. This type of grid generation is quite easy to implement, and it avoids the problems associated with complex CAD surface representations and associated surface parameterizations. However, the resulting surface grids are close to but not on the original CAD surfaces. This problem can be alleviated by projecting the resulting surface grids onto the original CAD surfaces. GridTool is designed primary for unstructured grid generation systems. Currently, GridTool supports VGRID and FELISA systems, and it can be easily extended to support other unstructured grid generation systems. The data in GridTool is stored parametrically so that once the problem is set up, one can modify the surfaces and the entire set of points, curves and patches will be updated automatically. This is very useful in a multidisciplinary design and optimization process. GridTool is written entirely in ANSI 'C', the interface is based on the FORMS library, and the graphics is based on the GL library. The code has been tested successfully on IRIS workstations running IRIX4.0 and above. The memory is allocated dynamically, therefore, memory size will depend on the complexity of geometry/grid. GridTool data structure is based on a link-list structure which allows the required memory to expand and contract dynamically according to the user's data size and action. Data structure contains several types of objects such as points, curves, patches, sources and surfaces. At any given time, there is always an active object which is drawn in magenta, or in their highlighted colors as defined by the resource file which will be discussed later.

Navigation in Grid Space with the NAS Grid Benchmarks

NASA Technical Reports Server (NTRS)

Frumkin, Michael; Hood, Robert; Biegel, Bryan A. (Technical Monitor)

2002-01-01

We present a navigational tool for computational grids. The navigational process is based on measuring the grid characteristics with the NAS Grid Benchmarks (NGB) and using the measurements to assign tasks of a grid application to the grid machines. The tool allows the user to explore the grid space and to navigate the execution at a grid application to minimize its turnaround time. We introduce the notion of gridscape as a user view of the grid and show how it can be me assured by NGB, Then we demonstrate how the gridscape can be used with two different schedulers to navigate a grid application through a rudimentary grid.

An open source software for fast grid-based data-mining in spatial epidemiology (FGBASE).

PubMed

Baker, David M; Valleron, Alain-Jacques

2014-10-30

Examining whether disease cases are clustered in space is an important part of epidemiological research. Another important part of spatial epidemiology is testing whether patients suffering from a disease are more, or less, exposed to environmental factors of interest than adequately defined controls. Both approaches involve determining the number of cases and controls (or population at risk) in specific zones. For cluster searches, this often must be done for millions of different zones. Doing this by calculating distances can lead to very lengthy computations. In this work we discuss the computational advantages of geographical grid-based methods, and introduce an open source software (FGBASE) which we have created for this purpose. Geographical grids based on the Lambert Azimuthal Equal Area projection are well suited for spatial epidemiology because they preserve area: each cell of the grid has the same area. We describe how data is projected onto such a grid, as well as grid-based algorithms for spatial epidemiological data-mining. The software program (FGBASE), that we have developed, implements these grid-based methods. The grid based algorithms perform extremely fast. This is particularly the case for cluster searches. When applied to a cohort of French Type 1 Diabetes (T1D) patients, as an example, the grid based algorithms detected potential clusters in a few seconds on a modern laptop. This compares very favorably to an equivalent cluster search using distance calculations instead of a grid, which took over 4 hours on the same computer. In the case study we discovered 4 potential clusters of T1D cases near the cities of Le Havre, Dunkerque, Toulouse and Nantes. One example of environmental analysis with our software was to study whether a significant association could be found between distance to vineyards with heavy pesticide. None was found. In both examples, the software facilitates the rapid testing of hypotheses. Grid-based algorithms for mining spatial epidemiological data provide advantages in terms of computational complexity thus improving the speed of computations. We believe that these methods and this software tool (FGBASE) will lower the computational barriers to entry for those performing epidemiological research.

RGLite, an interface between ROOT and gLite—proof on the grid

NASA Astrophysics Data System (ADS)

Malzacher, P.; Manafov, A.; Schwarz, K.

2008-07-01

Using the gLitePROOF package it is possible to perform PROOF-based distributed data analysis on the gLite Grid. The LHC experiments managed to run globally distributed Monte Carlo productions on the Grid, now the development of tools for data analysis is in the foreground. To grant access interfaces must be provided. The ROOT/PROOF framework is used as a starting point. Using abstract ROOT classes (TGrid, ...) interfaces can be implemented, via which Grid access from ROOT can be accomplished. A concrete implementation exists for the ALICE Grid environment AliEn. Within the D-Grid project an interface to the common Grid middleware of all LHC experiments, gLite, has been created. Therefore it is possible to query Grid File Catalogues from ROOT for the location of the data to be analysed. Grid jobs can be submitted into a gLite based Grid. The status of the jobs can be asked for, and their results can be obtained.

Sharing Data and Analytical Resources Securely in a Biomedical Research Grid Environment

PubMed Central

Langella, Stephen; Hastings, Shannon; Oster, Scott; Pan, Tony; Sharma, Ashish; Permar, Justin; Ervin, David; Cambazoglu, B. Barla; Kurc, Tahsin; Saltz, Joel

2008-01-01

Objectives To develop a security infrastructure to support controlled and secure access to data and analytical resources in a biomedical research Grid environment, while facilitating resource sharing among collaborators. Design A Grid security infrastructure, called Grid Authentication and Authorization with Reliably Distributed Services (GAARDS), is developed as a key architecture component of the NCI-funded cancer Biomedical Informatics Grid (caBIG™). The GAARDS is designed to support in a distributed environment 1) efficient provisioning and federation of user identities and credentials; 2) group-based access control support with which resource providers can enforce policies based on community accepted groups and local groups; and 3) management of a trust fabric so that policies can be enforced based on required levels of assurance. Measurements GAARDS is implemented as a suite of Grid services and administrative tools. It provides three core services: Dorian for management and federation of user identities, Grid Trust Service for maintaining and provisioning a federated trust fabric within the Grid environment, and Grid Grouper for enforcing authorization policies based on both local and Grid-level groups. Results The GAARDS infrastructure is available as a stand-alone system and as a component of the caGrid infrastructure. More information about GAARDS can be accessed at http://www.cagrid.org. Conclusions GAARDS provides a comprehensive system to address the security challenges associated with environments in which resources may be located at different sites, requests to access the resources may cross institutional boundaries, and user credentials are created, managed, revoked dynamically in a de-centralized manner. PMID:18308979

Arc Length Based Grid Distribution For Surface and Volume Grids

NASA Technical Reports Server (NTRS)

Mastin, C. Wayne

1996-01-01

Techniques are presented for distributing grid points on parametric surfaces and in volumes according to a specified distribution of arc length. Interpolation techniques are introduced which permit a given distribution of grid points on the edges of a three-dimensional grid block to be propagated through the surface and volume grids. Examples demonstrate how these methods can be used to improve the quality of grids generated by transfinite interpolation.

Feasibility and its characteristics of CO2 laser micromachining-based PMMA anti-scattering grid estimated by MCNP code simulation.

PubMed

Bae, Jun Woo; Kim, Hee Reyoung

2018-01-01

Anti-scattering grid has been used to improve the image quality. However, applying a commonly used linear or parallel grid would cause image distortion, and focusing grid also requires a precise fabrication technology, which is expensive. To investigate and analyze whether using CO2 laser micromachining-based PMMA anti-scattering grid can improve the performance of the grid at a lower cost. Thus, improvement of grid performance would result in improvement of image quality. The cross-sectional shape of CO2 laser machined PMMA is similar to alphabet 'V'. The performance was characterized by contrast improvement factor (CIF) and Bucky. Four types of grid were tested, which include thin parallel, thick parallel, 'V'-type and 'inverse V'-type of grid. For a Bucky factor of 2.1, the CIF of the grid with both the "V" and inverse "V" had a value of 1.53, while the thick and thick parallel types had values of 1.43 and 1.65, respectively. The 'V' shape grid manufacture by CO2 laser micromachining showed higher CIF than parallel one, which had same shielding material channel width. It was thought that the 'V' shape grid would be replacement to the conventional parallel grid if it is hard to fabricate the high-aspect-ratio grid.

GridLAB-D: An Agent-Based Simulation Framework for Smart Grids

DOE PAGES

Chassin, David P.; Fuller, Jason C.; Djilali, Ned

2014-01-01

Simulation of smart grid technologies requires a fundamentally new approach to integrated modeling of power systems, energy markets, building technologies, and the plethora of other resources and assets that are becoming part of modern electricity production, delivery, and consumption systems. As a result, the US Department of Energy’s Office of Electricity commissioned the development of a new type of power system simulation tool called GridLAB-D that uses an agent-based approach to simulating smart grids. This paper presents the numerical methods and approach to time-series simulation used by GridLAB-D and reviews applications in power system studies, market design, building control systemmore » design, and integration of wind power in a smart grid.« less

GridLAB-D: An Agent-Based Simulation Framework for Smart Grids

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

Chassin, David P.; Fuller, Jason C.; Djilali, Ned

2014-06-23

Simulation of smart grid technologies requires a fundamentally new approach to integrated modeling of power systems, energy markets, building technologies, and the plethora of other resources and assets that are becoming part of modern electricity production, delivery, and consumption systems. As a result, the US Department of Energy’s Office of Electricity commissioned the development of a new type of power system simulation tool called GridLAB-D that uses an agent-based approach to simulating smart grids. This paper presents the numerical methods and approach to time-series simulation used by GridLAB-D and reviews applications in power system studies, market design, building control systemmore » design, and integration of wind power in a smart grid.« less

Smart grid initialization reduces the computational complexity of multi-objective image registration based on a dual-dynamic transformation model to account for large anatomical differences

NASA Astrophysics Data System (ADS)

Bosman, Peter A. N.; Alderliesten, Tanja

2016-03-01

We recently demonstrated the strong potential of using dual-dynamic transformation models when tackling deformable image registration problems involving large anatomical differences. Dual-dynamic transformation models employ two moving grids instead of the common single moving grid for the target image (and single fixed grid for the source image). We previously employed powerful optimization algorithms to make use of the additional flexibility offered by a dual-dynamic transformation model with good results, directly obtaining insight into the trade-off between important registration objectives as a result of taking a multi-objective approach to optimization. However, optimization has so far been initialized using two regular grids, which still leaves a great potential of dual-dynamic transformation models untapped: a-priori grid alignment with image structures/areas that are expected to deform more. This allows (far) less grid points to be used, compared to using a sufficiently refined regular grid, leading to (far) more efficient optimization, or, equivalently, more accurate results using the same number of grid points. We study the implications of exploiting this potential by experimenting with two new smart grid initialization procedures: one manual expert-based and one automated image-feature-based. We consider a CT test case with large differences in bladder volume with and without a multi-resolution scheme and find a substantial benefit of using smart grid initialization.

An objective decision model of power grid environmental protection based on environmental influence index and energy-saving and emission-reducing index

NASA Astrophysics Data System (ADS)

Feng, Jun-shu; Jin, Yan-ming; Hao, Wei-hua

2017-01-01

Based on modelling the environmental influence index of power transmission and transformation project and energy-saving and emission-reducing index of source-grid-load of power system, this paper establishes an objective decision model of power grid environmental protection, with constraints of power grid environmental protection objectives being legal and economical, and considering both positive and negative influences of grid on the environmental in all-life grid cycle. This model can be used to guide the programming work of power grid environmental protection. A numerical simulation of Jiangsu province’s power grid environmental protection objective decision model has been operated, and the results shows that the maximum goal of energy-saving and emission-reducing benefits would be reached firstly as investment increasing, and then the minimum goal of environmental influence.

A Roadmap for caGrid, an Enterprise Grid Architecture for Biomedical Research

PubMed Central

Saltz, Joel; Hastings, Shannon; Langella, Stephen; Oster, Scott; Kurc, Tahsin; Payne, Philip; Ferreira, Renato; Plale, Beth; Goble, Carole; Ervin, David; Sharma, Ashish; Pan, Tony; Permar, Justin; Brezany, Peter; Siebenlist, Frank; Madduri, Ravi; Foster, Ian; Shanbhag, Krishnakant; Mead, Charlie; Hong, Neil Chue

2012-01-01

caGrid is a middleware system which combines the Grid computing, the service oriented architecture, and the model driven architecture paradigms to support development of interoperable data and analytical resources and federation of such resources in a Grid environment. The functionality provided by caGrid is an essential and integral component of the cancer Biomedical Informatics Grid (caBIG™) program. This program is established by the National Cancer Institute as a nationwide effort to develop enabling informatics technologies for collaborative, multi-institutional biomedical research with the overarching goal of accelerating translational cancer research. Although the main application domain for caGrid is cancer research, the infrastructure provides a generic framework that can be employed in other biomedical research and healthcare domains. The development of caGrid is an ongoing effort, adding new functionality and improvements based on feedback and use cases from the community. This paper provides an overview of potential future architecture and tooling directions and areas of improvement for caGrid and caGrid-like systems. This summary is based on discussions at a roadmap workshop held in February with participants from biomedical research, Grid computing, and high performance computing communities. PMID:18560123

A roadmap for caGrid, an enterprise Grid architecture for biomedical research.

PubMed

Saltz, Joel; Hastings, Shannon; Langella, Stephen; Oster, Scott; Kurc, Tahsin; Payne, Philip; Ferreira, Renato; Plale, Beth; Goble, Carole; Ervin, David; Sharma, Ashish; Pan, Tony; Permar, Justin; Brezany, Peter; Siebenlist, Frank; Madduri, Ravi; Foster, Ian; Shanbhag, Krishnakant; Mead, Charlie; Chue Hong, Neil

2008-01-01

caGrid is a middleware system which combines the Grid computing, the service oriented architecture, and the model driven architecture paradigms to support development of interoperable data and analytical resources and federation of such resources in a Grid environment. The functionality provided by caGrid is an essential and integral component of the cancer Biomedical Informatics Grid (caBIG) program. This program is established by the National Cancer Institute as a nationwide effort to develop enabling informatics technologies for collaborative, multi-institutional biomedical research with the overarching goal of accelerating translational cancer research. Although the main application domain for caGrid is cancer research, the infrastructure provides a generic framework that can be employed in other biomedical research and healthcare domains. The development of caGrid is an ongoing effort, adding new functionality and improvements based on feedback and use cases from the community. This paper provides an overview of potential future architecture and tooling directions and areas of improvement for caGrid and caGrid-like systems. This summary is based on discussions at a roadmap workshop held in February with participants from biomedical research, Grid computing, and high performance computing communities.

Reliability analysis in interdependent smart grid systems

NASA Astrophysics Data System (ADS)

Peng, Hao; Kan, Zhe; Zhao, Dandan; Han, Jianmin; Lu, Jianfeng; Hu, Zhaolong

2018-06-01

Complex network theory is a useful way to study many real complex systems. In this paper, a reliability analysis model based on complex network theory is introduced in interdependent smart grid systems. In this paper, we focus on understanding the structure of smart grid systems and studying the underlying network model, their interactions, and relationships and how cascading failures occur in the interdependent smart grid systems. We propose a practical model for interdependent smart grid systems using complex theory. Besides, based on percolation theory, we also study the effect of cascading failures effect and reveal detailed mathematical analysis of failure propagation in such systems. We analyze the reliability of our proposed model caused by random attacks or failures by calculating the size of giant functioning components in interdependent smart grid systems. Our simulation results also show that there exists a threshold for the proportion of faulty nodes, beyond which the smart grid systems collapse. Also we determine the critical values for different system parameters. In this way, the reliability analysis model based on complex network theory can be effectively utilized for anti-attack and protection purposes in interdependent smart grid systems.

Vector-based navigation using grid-like representations in artificial agents.

PubMed

Banino, Andrea; Barry, Caswell; Uria, Benigno; Blundell, Charles; Lillicrap, Timothy; Mirowski, Piotr; Pritzel, Alexander; Chadwick, Martin J; Degris, Thomas; Modayil, Joseph; Wayne, Greg; Soyer, Hubert; Viola, Fabio; Zhang, Brian; Goroshin, Ross; Rabinowitz, Neil; Pascanu, Razvan; Beattie, Charlie; Petersen, Stig; Sadik, Amir; Gaffney, Stephen; King, Helen; Kavukcuoglu, Koray; Hassabis, Demis; Hadsell, Raia; Kumaran, Dharshan

2018-05-01

Deep neural networks have achieved impressive successes in fields ranging from object recognition to complex games such as Go 1,2 . Navigation, however, remains a substantial challenge for artificial agents, with deep neural networks trained by reinforcement learning 3-5 failing to rival the proficiency of mammalian spatial behaviour, which is underpinned by grid cells in the entorhinal cortex 6 . Grid cells are thought to provide a multi-scale periodic representation that functions as a metric for coding space 7,8 and is critical for integrating self-motion (path integration) 6,7,9 and planning direct trajectories to goals (vector-based navigation) 7,10,11 . Here we set out to leverage the computational functions of grid cells to develop a deep reinforcement learning agent with mammal-like navigational abilities. We first trained a recurrent network to perform path integration, leading to the emergence of representations resembling grid cells, as well as other entorhinal cell types 12 . We then showed that this representation provided an effective basis for an agent to locate goals in challenging, unfamiliar, and changeable environments-optimizing the primary objective of navigation through deep reinforcement learning. The performance of agents endowed with grid-like representations surpassed that of an expert human and comparison agents, with the metric quantities necessary for vector-based navigation derived from grid-like units within the network. Furthermore, grid-like representations enabled agents to conduct shortcut behaviours reminiscent of those performed by mammals. Our findings show that emergent grid-like representations furnish agents with a Euclidean spatial metric and associated vector operations, providing a foundation for proficient navigation. As such, our results support neuroscientific theories that see grid cells as critical for vector-based navigation 7,10,11 , demonstrating that the latter can be combined with path-based strategies to support navigation in challenging environments.

Nanoscale content-addressable memory

NASA Technical Reports Server (NTRS)

Davis, Bryan (Inventor); Principe, Jose C. (Inventor); Fortes, Jose (Inventor)

2009-01-01

A combined content addressable memory device and memory interface is provided. The combined device and interface includes one or more one molecular wire crossbar memories having spaced-apart key nanowires, spaced-apart value nanowires adjacent to the key nanowires, and configurable switches between the key nanowires and the value nanowires. The combination further includes a key microwire-nanowire grid (key MNG) electrically connected to the spaced-apart key nanowires, and a value microwire-nanowire grid (value MNG) electrically connected to the spaced-apart value nanowires. A key or value MNGs selects multiple nanowires for a given key or value.

Partitioning medical image databases for content-based queries on a Grid.

PubMed

Montagnat, J; Breton, V; E Magnin, I

2005-01-01

In this paper we study the impact of executing a medical image database query application on the grid. For lowering the total computation time, the image database is partitioned into subsets to be processed on different grid nodes. A theoretical model of the application complexity and estimates of the grid execution overhead are used to efficiently partition the database. We show results demonstrating that smart partitioning of the database can lead to significant improvements in terms of total computation time. Grids are promising for content-based image retrieval in medical databases.

Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules

NASA Astrophysics Data System (ADS)

Spinlove, K. E.; Vacher, M.; Bearpark, M.; Robb, M. A.; Worth, G. A.

2017-01-01

Recent work, particularly by Cederbaum and co-workers, has identified the phenomenon of charge migration, whereby charge flow occurs over a static molecular framework after the creation of an electronic wavepacket. In a real molecule, this charge migration competes with charge transfer, whereby the nuclear motion also results in the re-distribution of charge. To study this competition, quantum dynamics simulations need to be performed. To break the exponential scaling of standard grid-based algorithms, approximate methods need to be developed that are efficient yet able to follow the coupled electronic-nuclear motion of these systems. Using a simple model Hamiltonian based on the ionisation of the allene molecule, the performance of different methods based on Gaussian Wavepackets is demonstrated.

AVQS: attack route-based vulnerability quantification scheme for smart grid.

PubMed

Ko, Jongbin; Lim, Hyunwoo; Lee, Seokjun; Shon, Taeshik

2014-01-01

A smart grid is a large, consolidated electrical grid system that includes heterogeneous networks and systems. Based on the data, a smart grid system has a potential security threat in its network connectivity. To solve this problem, we develop and apply a novel scheme to measure the vulnerability in a smart grid domain. Vulnerability quantification can be the first step in security analysis because it can help prioritize the security problems. However, existing vulnerability quantification schemes are not suitable for smart grid because they do not consider network vulnerabilities. We propose a novel attack route-based vulnerability quantification scheme using a network vulnerability score and an end-to-end security score, depending on the specific smart grid network environment to calculate the vulnerability score for a particular attack route. To evaluate the proposed approach, we derive several attack scenarios from the advanced metering infrastructure domain. The experimental results of the proposed approach and the existing common vulnerability scoring system clearly show that we need to consider network connectivity for more optimized vulnerability quantification.

High density grids

DOEpatents

Cohen, Aina E.; Baxter, Elizabeth L.

2018-01-16

An X-ray data collection grid device is provided that includes a magnetic base that is compatible with robotic sample mounting systems used at synchrotron beamlines, a grid element fixedly attached to the magnetic base, where the grid element includes at least one sealable sample window disposed through a planar synchrotron-compatible material, where the planar synchrotron-compatible material includes at least one automated X-ray positioning and fluid handling robot fiducial mark.

Enhanced light extraction from organic light-emitting devices using a sub-anode grid (Presentation Recording)

NASA Astrophysics Data System (ADS)

Qu, Yue; Slootsky, Michael; Forrest, Stephen

2015-10-01

We demonstrate a method for extracting waveguided light trapped in the organic and indium tin oxide layers of bottom emission organic light emitting devices (OLEDs) using a patterned planar grid layer (sub-anode grid) between the anode and the substrate. The scattering layer consists of two transparent materials with different refractive indices on a period sufficiently large to avoid diffraction and other unwanted wavelength-dependent effects. The position of the sub-anode grid outside of the OLED active region allows complete freedom in varying its dimensions and materials from which it is made without impacting the electrical characteristics of the device itself. Full wave electromagnetic simulation is used to study the efficiency dependence on refractive indices and geometric parameters of the grid. We show the fabrication process and characterization of OLEDs with two different grids: a buried sub-anode grid consisting of two dielectric materials, and an air sub-anode grid consisting of a dielectric material and gridline voids. Using a sub-anode grid, substrate plus air modes quantum efficiency of an OLED is enhanced from (33+/-2)% to (40+/-2)%, resulting in an increase in external quantum efficiency from (14+/-1)% to (18+/-1)%, with identical electrical characteristics to that of a conventional device. By varying the thickness of the electron transport layer (ETL) of sub-anode grid OLEDs, we find that all power launched into the waveguide modes is scattered into substrate. We also demonstrate a sub-anode grid combined with a thick ETL significantly reduces surface plasmon polaritons, and results in an increase in substrate plus air modes by a >50% compared with a conventional OLED. The wavelength, viewing angle and molecular orientational independence provided by this approach make this an attractive and general solution to the problem of extracting waveguided light and reducing plasmon losses in OLEDs.

Application of the FUN3D Unstructured-Grid Navier-Stokes Solver to the 4th AIAA Drag Prediction Workshop Cases

NASA Technical Reports Server (NTRS)

Lee-Rausch, Elizabeth M.; Hammond, Dana P.; Nielsen, Eric J.; Pirzadeh, S. Z.; Rumsey, Christopher L.

2010-01-01

FUN3D Navier-Stokes solutions were computed for the 4th AIAA Drag Prediction Workshop grid convergence study, downwash study, and Reynolds number study on a set of node-based mixed-element grids. All of the baseline tetrahedral grids were generated with the VGRID (developmental) advancing-layer and advancing-front grid generation software package following the gridding guidelines developed for the workshop. With maximum grid sizes exceeding 100 million nodes, the grid convergence study was particularly challenging for the node-based unstructured grid generators and flow solvers. At the time of the workshop, the super-fine grid with 105 million nodes and 600 million elements was the largest grid known to have been generated using VGRID. FUN3D Version 11.0 has a completely new pre- and post-processing paradigm that has been incorporated directly into the solver and functions entirely in a parallel, distributed memory environment. This feature allowed for practical pre-processing and solution times on the largest unstructured-grid size requested for the workshop. For the constant-lift grid convergence case, the convergence of total drag is approximately second-order on the finest three grids. The variation in total drag between the finest two grids is only 2 counts. At the finest grid levels, only small variations in wing and tail pressure distributions are seen with grid refinement. Similarly, a small wing side-of-body separation also shows little variation at the finest grid levels. Overall, the FUN3D results compare well with the structured-grid code CFL3D. The FUN3D downwash study and Reynolds number study results compare well with the range of results shown in the workshop presentations.

Grid Transmission Expansion Planning Model Based on Grid Vulnerability

NASA Astrophysics Data System (ADS)

Tang, Quan; Wang, Xi; Li, Ting; Zhang, Quanming; Zhang, Hongli; Li, Huaqiang

2018-03-01

Based on grid vulnerability and uniformity theory, proposed global network structure and state vulnerability factor model used to measure different grid models. established a multi-objective power grid planning model which considering the global power network vulnerability, economy and grid security constraint. Using improved chaos crossover and mutation genetic algorithm to optimize the optimal plan. For the problem of multi-objective optimization, dimension is not uniform, the weight is not easy given. Using principal component analysis (PCA) method to comprehensive assessment of the population every generation, make the results more objective and credible assessment. the feasibility and effectiveness of the proposed model are validated by simulation results of Garver-6 bus system and Garver-18 bus.

Space-based Science Operations Grid Prototype

NASA Technical Reports Server (NTRS)

Bradford, Robert N.; Welch, Clara L.; Redman, Sandra

2004-01-01

Grid technology is the up and coming technology that is enabling widely disparate services to be offered to users that is very economical, easy to use and not available on a wide basis. Under the Grid concept disparate organizations generally defined as "virtual organizations" can share services i.e. sharing discipline specific computer applications, required to accomplish the specific scientific and engineering organizational goals and objectives. Grids are emerging as the new technology of the future. Grid technology has been enabled by the evolution of increasingly high speed networking. Without the evolution of high speed networking Grid technology would not have emerged. NASA/Marshall Space Flight Center's (MSFC) Flight Projects Directorate, Ground Systems Department is developing a Space-based Science Operations Grid prototype to provide to scientists and engineers the tools necessary to operate space-based science payloads/experiments and for scientists to conduct public and educational outreach. In addition Grid technology can provide new services not currently available to users. These services include mission voice and video, application sharing, telemetry management and display, payload and experiment commanding, data mining, high order data processing, discipline specific application sharing and data storage, all from a single grid portal. The Prototype will provide most of these services in a first step demonstration of integrated Grid and space-based science operations technologies. It will initially be based on the International Space Station science operational services located at the Payload Operations Integration Center at MSFC, but can be applied to many NASA projects including free flying satellites and future projects. The Prototype will use the Internet2 Abilene Research and Education Network that is currently a 10 Gb backbone network to reach the University of Alabama at Huntsville and several other, as yet unidentified, Space Station based science experimenters. There is an international aspect to the Grid involving the America's Pathway (AMPath) network, the Chilean REUNA Research and Education Network and the University of Chile in Santiago that will further demonstrate how extensive these services can be used. From the user's perspective, the Prototype will provide a single interface and logon to these varied services without the complexity of knowing the where's and how's of each service. There is a separate and deliberate emphasis on security. Security will be addressed by specifically outlining the different approaches and tools used. Grid technology, unlike the Internet, is being designed with security in mind. In addition we will show the locations, configurations and network paths associated with each service and virtual organization. We will discuss the separate virtual organizations that we define for the varied user communities. These will include certain, as yet undetermined, space-based science functions and/or processes and will include specific virtual organizations required for public and educational outreach and science and engineering collaboration. We will also discuss the Grid Prototype performance and the potential for further Grid applications both space-based and ground based projects and processes. In this paper and presentation we will detail each service and how they are integrated using Grid

The eGo grid model: An open source approach towards a model of German high and extra-high voltage power grids

NASA Astrophysics Data System (ADS)

Mueller, Ulf Philipp; Wienholt, Lukas; Kleinhans, David; Cussmann, Ilka; Bunke, Wolf-Dieter; Pleßmann, Guido; Wendiggensen, Jochen

2018-02-01

There are several power grid modelling approaches suitable for simulations in the field of power grid planning. The restrictive policies of grid operators, regulators and research institutes concerning their original data and models lead to an increased interest in open source approaches of grid models based on open data. By including all voltage levels between 60 kV (high voltage) and 380kV (extra high voltage), we dissolve the common distinction between transmission and distribution grid in energy system models and utilize a single, integrated model instead. An open data set for primarily Germany, which can be used for non-linear, linear and linear-optimal power flow methods, was developed. This data set consists of an electrically parameterised grid topology as well as allocated generation and demand characteristics for present and future scenarios at high spatial and temporal resolution. The usability of the grid model was demonstrated by the performance of exemplary power flow optimizations. Based on a marginal cost driven power plant dispatch, being subject to grid restrictions, congested power lines were identified. Continuous validation of the model is nescessary in order to reliably model storage and grid expansion in progressing research.

Research on the comparison of extension mechanism of cellular automaton based on hexagon grid and rectangular grid

NASA Astrophysics Data System (ADS)

Zhai, Xiaofang; Zhu, Xinyan; Xiao, Zhifeng; Weng, Jie

2009-10-01

Historically, cellular automata (CA) is a discrete dynamical mathematical structure defined on spatial grid. Research on cellular automata system (CAS) has focused on rule sets and initial condition and has not discussed its adjacency. Thus, the main focus of our study is the effect of adjacency on CA behavior. This paper is to compare rectangular grids with hexagonal grids on their characteristics, strengths and weaknesses. They have great influence on modeling effects and other applications including the role of nearest neighborhood in experimental design. Our researches present that rectangular and hexagonal grids have different characteristics. They are adapted to distinct aspects, and the regular rectangular or square grid is used more often than the hexagonal grid. But their relative merits have not been widely discussed. The rectangular grid is generally preferred because of its symmetry, especially in orthogonal co-ordinate system and the frequent use of raster from Geographic Information System (GIS). However, in terms of complex terrain, uncertain and multidirectional region, we have preferred hexagonal grids and methods to facilitate and simplify the problem. Hexagonal grids can overcome directional warp and have some unique characteristics. For example, hexagonal grids have a simpler and more symmetric nearest neighborhood, which avoids the ambiguities of the rectangular grids. Movement paths or connectivity, the most compact arrangement of pixels, make hexagonal appear great dominance in the process of modeling and analysis. The selection of an appropriate grid should be based on the requirements and objectives of the application. We use rectangular and hexagonal grids respectively for developing city model. At the same time we make use of remote sensing images and acquire 2002 and 2005 land state of Wuhan. On the base of city land state in 2002, we make use of CA to simulate reasonable form of city in 2005. Hereby, these results provide a proof of concept for hexagonal which has great dominance.

Fast Particle Methods for Multiscale Phenomena Simulations

NASA Technical Reports Server (NTRS)

Koumoutsakos, P.; Wray, A.; Shariff, K.; Pohorille, Andrew

2000-01-01

We are developing particle methods oriented at improving computational modeling capabilities of multiscale physical phenomena in : (i) high Reynolds number unsteady vortical flows, (ii) particle laden and interfacial flows, (iii)molecular dynamics studies of nanoscale droplets and studies of the structure, functions, and evolution of the earliest living cell. The unifying computational approach involves particle methods implemented in parallel computer architectures. The inherent adaptivity, robustness and efficiency of particle methods makes them a multidisciplinary computational tool capable of bridging the gap of micro-scale and continuum flow simulations. Using efficient tree data structures, multipole expansion algorithms, and improved particle-grid interpolation, particle methods allow for simulations using millions of computational elements, making possible the resolution of a wide range of length and time scales of these important physical phenomena.The current challenges in these simulations are in : [i] the proper formulation of particle methods in the molecular and continuous level for the discretization of the governing equations [ii] the resolution of the wide range of time and length scales governing the phenomena under investigation. [iii] the minimization of numerical artifacts that may interfere with the physics of the systems under consideration. [iv] the parallelization of processes such as tree traversal and grid-particle interpolations We are conducting simulations using vortex methods, molecular dynamics and smooth particle hydrodynamics, exploiting their unifying concepts such as : the solution of the N-body problem in parallel computers, highly accurate particle-particle and grid-particle interpolations, parallel FFT's and the formulation of processes such as diffusion in the context of particle methods. This approach enables us to transcend among seemingly unrelated areas of research.

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

NASA Astrophysics Data System (ADS)

Eshuis, Henk; Yarkony, Julian; Furche, Filipp

2010-06-01

The random phase approximation (RPA) is an increasingly popular post-Kohn-Sham correlation method, but its high computational cost has limited molecular applications to systems with few atoms. Here we present an efficient implementation of RPA correlation energies based on a combination of resolution of the identity (RI) and imaginary frequency integration techniques. We show that the RI approximation to four-index electron repulsion integrals leads to a variational upper bound to the exact RPA correlation energy if the Coulomb metric is used. Auxiliary basis sets optimized for second-order Møller-Plesset (MP2) calculations are well suitable for RPA, as is demonstrated for the HEAT [A. Tajti et al., J. Chem. Phys. 121, 11599 (2004)] and MOLEKEL [F. Weigend et al., Chem. Phys. Lett. 294, 143 (1998)] benchmark sets. Using imaginary frequency integration rather than diagonalization to compute the matrix square root necessary for RPA, evaluation of the RPA correlation energy requires O(N4 log N) operations and O(N3) storage only; the price for this dramatic improvement over existing algorithms is a numerical quadrature. We propose a numerical integration scheme that is exact in the two-orbital case and converges exponentially with the number of grid points. For most systems, 30-40 grid points yield μH accuracy in triple zeta basis sets, but much larger grids are necessary for small gap systems. The lowest-order approximation to the present method is a post-Kohn-Sham frequency-domain version of opposite-spin Laplace-transform RI-MP2 [J. Jung et al., Phys. Rev. B 70, 205107 (2004)]. Timings for polyacenes with up to 30 atoms show speed-ups of two orders of magnitude over previous implementations. The present approach makes it possible to routinely compute RPA correlation energies of systems well beyond 100 atoms, as is demonstrated for the octapeptide angiotensin II.

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration.

PubMed

Eshuis, Henk; Yarkony, Julian; Furche, Filipp

2010-06-21

The random phase approximation (RPA) is an increasingly popular post-Kohn-Sham correlation method, but its high computational cost has limited molecular applications to systems with few atoms. Here we present an efficient implementation of RPA correlation energies based on a combination of resolution of the identity (RI) and imaginary frequency integration techniques. We show that the RI approximation to four-index electron repulsion integrals leads to a variational upper bound to the exact RPA correlation energy if the Coulomb metric is used. Auxiliary basis sets optimized for second-order Møller-Plesset (MP2) calculations are well suitable for RPA, as is demonstrated for the HEAT [A. Tajti et al., J. Chem. Phys. 121, 11599 (2004)] and MOLEKEL [F. Weigend et al., Chem. Phys. Lett. 294, 143 (1998)] benchmark sets. Using imaginary frequency integration rather than diagonalization to compute the matrix square root necessary for RPA, evaluation of the RPA correlation energy requires O(N(4) log N) operations and O(N(3)) storage only; the price for this dramatic improvement over existing algorithms is a numerical quadrature. We propose a numerical integration scheme that is exact in the two-orbital case and converges exponentially with the number of grid points. For most systems, 30-40 grid points yield muH accuracy in triple zeta basis sets, but much larger grids are necessary for small gap systems. The lowest-order approximation to the present method is a post-Kohn-Sham frequency-domain version of opposite-spin Laplace-transform RI-MP2 [J. Jung et al., Phys. Rev. B 70, 205107 (2004)]. Timings for polyacenes with up to 30 atoms show speed-ups of two orders of magnitude over previous implementations. The present approach makes it possible to routinely compute RPA correlation energies of systems well beyond 100 atoms, as is demonstrated for the octapeptide angiotensin II.

Design and Implementation of Real-Time Off-Grid Detection Tool Based on FNET/GridEye

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

Guo, Jiahui; Zhang, Ye; Liu, Yilu

2014-01-01

Real-time situational awareness tools are of critical importance to power system operators, especially during emergencies. The availability of electric power has become a linchpin of most post disaster response efforts as it is the primary dependency for public and private sector services, as well as individuals. Knowledge of the scope and extent of facilities impacted, as well as the duration of their dependence on backup power, enables emergency response officials to plan for contingencies and provide better overall response. Based on real-time data acquired by Frequency Disturbance Recorders (FDRs) deployed in the North American power grid, a real-time detection methodmore » is proposed. This method monitors critical electrical loads and detects the transition of these loads from an on-grid state, where the loads are fed by the power grid to an off-grid state, where the loads are fed by an Uninterrupted Power Supply (UPS) or a backup generation system. The details of the proposed detection algorithm are presented, and some case studies and off-grid detection scenarios are also provided to verify the effectiveness and robustness. Meanwhile, the algorithm has already been implemented based on the Grid Solutions Framework (GSF) and has effectively detected several off-grid situations.« less

Advanced CFD Methods for Hypervelocity Wind Tunnels

DTIC Science & Technology

2011-03-10

Mach 14 nozzle produces non-uniformities in the test section flow that are not desirable [1,2]. Calibration runs with Pitot pressure rakes suggest...flows is presented. The grid is based on the characteristic lines of the supersonic regions of the flow. This allows for grid alignment and clustering...novel grid generation scheme for hypersonic nozzle flows is presented. The grid is based on the characteristic lines of the supersonic regions of the

SARS Grid--an AG-based disease management and collaborative platform.

PubMed

Hung, Shu-Hui; Hung, Tsung-Chieh; Juang, Jer-Nan

2006-01-01

This paper describes the development of the NCHC's Severe Acute Respiratory Syndrome (SARS) Grid project-An Access Grid (AG)-based disease management and collaborative platform that allowed for SARS patient's medical data to be dynamically shared and discussed between hospitals and doctors using AG's video teleconferencing (VTC) capabilities. During the height of the SARS epidemic in Asia, SARS Grid and the SARShope website significantly curved the spread of SARS by helping doctors manage the in-hospital and in-home care of quarantined SARS patients through medical data exchange and the monitoring of the patient's symptoms. Now that the SARS epidemic has ended, the primary function of the SARS Grid project is that of a web-based informatics tool to increase pubic awareness of SARS and other epidemic diseases. Additionally, the SARS Grid project can be viewed and further studied as an outstanding model of epidemic disease prevention and/or containment.

Time-domain analysis of planar microstrip devices using a generalized Yee-algorithm based on unstructured grids

NASA Technical Reports Server (NTRS)

Gedney, Stephen D.; Lansing, Faiza

1993-01-01

The generalized Yee-algorithm is presented for the temporal full-wave analysis of planar microstrip devices. This algorithm has the significant advantage over the traditional Yee-algorithm in that it is based on unstructured and irregular grids. The robustness of the generalized Yee-algorithm is that structures that contain curved conductors or complex three-dimensional geometries can be more accurately, and much more conveniently modeled using standard automatic grid generation techniques. This generalized Yee-algorithm is based on the the time-marching solution of the discrete form of Maxwell's equations in their integral form. To this end, the electric and magnetic fields are discretized over a dual, irregular, and unstructured grid. The primary grid is assumed to be composed of general fitted polyhedra distributed throughout the volume. The secondary grid (or dual grid) is built up of the closed polyhedra whose edges connect the centroid's of adjacent primary cells, penetrating shared faces. Faraday's law and Ampere's law are used to update the fields normal to the primary and secondary grid faces, respectively. Subsequently, a correction scheme is introduced to project the normal fields onto the grid edges. It is shown that this scheme is stable, maintains second-order accuracy, and preserves the divergenceless nature of the flux densities. Finally, for computational efficiency the algorithm is structured as a series of sparse matrix-vector multiplications. Based on this scheme, the generalized Yee-algorithm has been implemented on vector and parallel high performance computers in a highly efficient manner.

Examining inter-family differences in intra-family (parent-adolescent) dynamics using grid-sequence analysis.

PubMed

Brinberg, Miriam; Fosco, Gregory M; Ram, Nilam

2017-12-01

Family systems theorists have forwarded a set of theoretical principles meant to guide family scientists and practitioners in their conceptualization of patterns of family interaction-intra-family dynamics-that, over time, give rise to family and individual dysfunction and/or adaptation. In this article, we present an analytic approach that merges state space grid methods adapted from the dynamic systems literature with sequence analysis methods adapted from molecular biology into a "grid-sequence" method for studying inter-family differences in intra-family dynamics. Using dyadic data from 86 parent-adolescent dyads who provided up to 21 daily reports about connectedness, we illustrate how grid-sequence analysis can be used to identify a typology of intrafamily dynamics and to inform theory about how specific types of intrafamily dynamics contribute to adolescent behavior problems and family members' mental health. Methodologically, grid-sequence analysis extends the toolbox of techniques for analysis of family experience sampling and daily diary data. Substantively, we identify patterns of family level microdynamics that may serve as new markers of risk/protective factors and potential points for intervention in families. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

Overset grid implementation of the complex Kohn variational method for electron-polyatomic molecule scattering

NASA Astrophysics Data System (ADS)

McCurdy, C. William; Lucchese, Robert L.; Greenman, Loren

2017-04-01

The complex Kohn variational method, which represents the continuum wave function in each channel using a combination of Gaussians and Bessel or Coulomb functions, has been successful in numerous applications to electron-polyatomic molecule scattering and molecular photoionization. The hybrid basis representation limits it to relatively low energies (< 50 eV) , requires an approximation to exchange matrix elements involving continuum functions, and hampers its coupling to modern electronic structure codes for the description of correlated target states. We describe a successful implementation of the method using completely adaptive overset grids to describe continuum functions, in which spherical subgrids are placed on every atomic center to complement a spherical master grid that describes the behavior at large distances. An accurate method for applying the free-particle Green's function on the grid eliminates the need to operate explicitly with the kinetic energy, enabling a rapidly convergent Arnoldi algorithm for solving linear equations on the grid, and no approximations to exchange operators are made. Results for electron scattering from several polyatomic molecules will be presented. Army Research Office, MURI, WN911NF-14-1-0383 and U. S. DOE DE-SC0012198 (at Texas A&M).

On Bi-Grid Local Mode Analysis of Solution Techniques for 3-D Euler and Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Ibraheem, S. O.; Demuren, A. O.

1994-01-01

A procedure is presented for utilizing a bi-grid stability analysis as a practical tool for predicting multigrid performance in a range of numerical methods for solving Euler and Navier-Stokes equations. Model problems based on the convection, diffusion and Burger's equation are used to illustrate the superiority of the bi-grid analysis as a predictive tool for multigrid performance in comparison to the smoothing factor derived from conventional von Neumann analysis. For the Euler equations, bi-grid analysis is presented for three upwind difference based factorizations, namely Spatial, Eigenvalue and Combination splits, and two central difference based factorizations, namely LU and ADI methods. In the former, both the Steger-Warming and van Leer flux-vector splitting methods are considered. For the Navier-Stokes equations, only the Beam-Warming (ADI) central difference scheme is considered. In each case, estimates of multigrid convergence rates from the bi-grid analysis are compared to smoothing factors obtained from single-grid stability analysis. Effects of grid aspect ratio and flow skewness are examined. Both predictions are compared with practical multigrid convergence rates for 2-D Euler and Navier-Stokes solutions based on the Beam-Warming central scheme.

Enhanced Product Generation at NASA Data Centers Through Grid Technology

NASA Technical Reports Server (NTRS)

Barkstrom, Bruce R.; Hinke, Thomas H.; Gavali, Shradha; Seufzer, William J.

2003-01-01

This paper describes how grid technology can support the ability of NASA data centers to provide customized data products. A combination of grid technology and commodity processors are proposed to provide the bandwidth necessary to perform customized processing of data, with customized data subsetting providing the initial example. This customized subsetting engine can be used to support a new type of subsetting, called phenomena-based subsetting, where data is subsetted based on its association with some phenomena, such as mesoscale convective systems or hurricanes. This concept is expanded to allow the phenomena to be detected in one type of data, with the subsetting requirements transmitted to the subsetting engine to subset a different type of data. The subsetting requirements are generated by a data mining system and transmitted to the subsetter in the form of an XML feature index that describes the spatial and temporal extent of the phenomena. For this work, a grid-based mining system called the Grid Miner is used to identify the phenomena and generate the feature index. This paper discusses the value of grid technology in facilitating the development of a high performance customized product processing and the coupling of a grid mining system to support phenomena-based subsetting.

Structure of a monolayer of molecular rotors on aqueous subphase from grazing-incidence X-ray diffraction.

PubMed

Kaleta, Jiří; Wen, Jin; Magnera, Thomas F; Dron, Paul I; Zhu, Chenhui; Michl, Josef

2018-03-23

In situ grazing-incidence X-ray scattering shows that a monolayer of artificial rod-shaped dipolar molecular rotors produced on the surface of an aqueous subphase in a Langmuir trough has a structure conducive to a 2D ferroelectric phase. The axes of the rotors stand an average of 0.83 nm apart in a triangular grid, perpendicular to the surface within experimental error. They carry 2,3-dichlorophenylene rotators near rod centers, between two decks of interlocked triptycenes installed axially on the rotor axle. The analysis is based first on simultaneous fitting of observed Bragg rods and second on fitting the reflectivity curve with only three adjustable parameters and the calculated rotor electron density, which also revealed the presence of about seven molecules of water near each rotator. Dependent on preparation conditions, a minor and variable amount of a different crystal phase may also be present in the monolayer.

Semantics-enabled service discovery framework in the SIMDAT pharma grid.

PubMed

Qu, Cangtao; Zimmermann, Falk; Kumpf, Kai; Kamuzinzi, Richard; Ledent, Valérie; Herzog, Robert

2008-03-01

We present the design and implementation of a semantics-enabled service discovery framework in the data Grids for process and product development using numerical simulation and knowledge discovery (SIMDAT) Pharma Grid, an industry-oriented Grid environment for integrating thousands of Grid-enabled biological data services and analysis services. The framework consists of three major components: the Web ontology language (OWL)-description logic (DL)-based biological domain ontology, OWL Web service ontology (OWL-S)-based service annotation, and semantic matchmaker based on the ontology reasoning. Built upon the framework, workflow technologies are extensively exploited in the SIMDAT to assist biologists in (semi)automatically performing in silico experiments. We present a typical usage scenario through the case study of a biological workflow: IXodus.

Self-similar grid patterns in free-space shuffle-exchange networks

NASA Astrophysics Data System (ADS)

Haney, Michael W.

1993-12-01

Self-similar grid patterns are proposed as an alternative to rectangular grid, array optoelectronic sources, and detectors of smart pixels. For shuffle based multistage interconnection networks, it is suggested that smart pixel should not be arrayed on a rectangular grid and that smart pixel unit cell should be the kernel of a self-similar grid pattern.

Feature combination analysis in smart grid based using SOM for Sudan national grid

NASA Astrophysics Data System (ADS)

Bohari, Z. H.; Yusof, M. A. M.; Jali, M. H.; Sulaima, M. F.; Nasir, M. N. M.

2015-12-01

In the investigation of power grid security, the cascading failure in multicontingency situations has been a test because of its topological unpredictability and computational expense. Both system investigations and burden positioning routines have their limits. In this project, in view of sorting toward Self Organizing Maps (SOM), incorporated methodology consolidating spatial feature (distance)-based grouping with electrical attributes (load) to evaluate the vulnerability and cascading impact of various part sets in the force lattice. Utilizing the grouping result from SOM, sets of overwhelming stacked beginning victimized people to perform assault conspires and asses the consequent falling impact of their failures, and this SOM-based approach viably distinguishes the more powerless sets of substations than those from the conventional burden positioning and other bunching strategies. The robustness of power grids is a central topic in the design of the so called "smart grid". In this paper, to analyze the measures of importance of the nodes in a power grid under cascading failure. With these efforts, we can distinguish the most vulnerable nodes and protect them, improving the safety of the power grid. Also we can measure if a structure is proper for power grids.

A coarse-grid-projection acceleration method for finite-element incompressible flow computations

NASA Astrophysics Data System (ADS)

Kashefi, Ali; Staples, Anne; FiN Lab Team

2015-11-01

Coarse grid projection (CGP) methodology provides a framework for accelerating computations by performing some part of the computation on a coarsened grid. We apply the CGP to pressure projection methods for finite element-based incompressible flow simulations. Based on it, the predicted velocity field data is restricted to a coarsened grid, the pressure is determined by solving the Poisson equation on the coarse grid, and the resulting data are prolonged to the preset fine grid. The contributions of the CGP method to the pressure correction technique are twofold: first, it substantially lessens the computational cost devoted to the Poisson equation, which is the most time-consuming part of the simulation process. Second, it preserves the accuracy of the velocity field. The velocity and pressure spaces are approximated by Galerkin spectral element using piecewise linear basis functions. A restriction operator is designed so that fine data are directly injected into the coarse grid. The Laplacian and divergence matrices are driven by taking inner products of coarse grid shape functions. Linear interpolation is implemented to construct a prolongation operator. A study of the data accuracy and the CPU time for the CGP-based versus non-CGP computations is presented. Laboratory for Fluid Dynamics in Nature.

SigWin-detector: a Grid-enabled workflow for discovering enriched windows of genomic features related to DNA sequences.

PubMed

Inda, Márcia A; van Batenburg, Marinus F; Roos, Marco; Belloum, Adam S Z; Vasunin, Dmitry; Wibisono, Adianto; van Kampen, Antoine H C; Breit, Timo M

2008-08-08

Chromosome location is often used as a scaffold to organize genomic information in both the living cell and molecular biological research. Thus, ever-increasing amounts of data about genomic features are stored in public databases and can be readily visualized by genome browsers. To perform in silico experimentation conveniently with this genomics data, biologists need tools to process and compare datasets routinely and explore the obtained results interactively. The complexity of such experimentation requires these tools to be based on an e-Science approach, hence generic, modular, and reusable. A virtual laboratory environment with workflows, workflow management systems, and Grid computation are therefore essential. Here we apply an e-Science approach to develop SigWin-detector, a workflow-based tool that can detect significantly enriched windows of (genomic) features in a (DNA) sequence in a fast and reproducible way. For proof-of-principle, we utilize a biological use case to detect regions of increased and decreased gene expression (RIDGEs and anti-RIDGEs) in human transcriptome maps. We improved the original method for RIDGE detection by replacing the costly step of estimation by random sampling with a faster analytical formula for computing the distribution of the null hypothesis being tested and by developing a new algorithm for computing moving medians. SigWin-detector was developed using the WS-VLAM workflow management system and consists of several reusable modules that are linked together in a basic workflow. The configuration of this basic workflow can be adapted to satisfy the requirements of the specific in silico experiment. As we show with the results from analyses in the biological use case on RIDGEs, SigWin-detector is an efficient and reusable Grid-based tool for discovering windows enriched for features of a particular type in any sequence of values. Thus, SigWin-detector provides the proof-of-principle for the modular e-Science based concept of integrative bioinformatics experimentation.

GridAPPS-D

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

2017-03-28

GridAPPS-D is an open-source, open architecture, standards based platform for development of advanced electric power system planning and operations applications. GridAPPS-D provides a documented data abstraction for the application developer enabling creation of applications that can be run in any compliant system or platform. This enables development of applications that are platform vendor independent applications and applications that take advantage of the possibility of data rich and data driven applications based on deployment of smart grid devices and systems.

An Improved Compressive Sensing and Received Signal Strength-Based Target Localization Algorithm with Unknown Target Population for Wireless Local Area Networks.

PubMed

Yan, Jun; Yu, Kegen; Chen, Ruizhi; Chen, Liang

2017-05-30

In this paper a two-phase compressive sensing (CS) and received signal strength (RSS)-based target localization approach is proposed to improve position accuracy by dealing with the unknown target population and the effect of grid dimensions on position error. In the coarse localization phase, by formulating target localization as a sparse signal recovery problem, grids with recovery vector components greater than a threshold are chosen as the candidate target grids. In the fine localization phase, by partitioning each candidate grid, the target position in a grid is iteratively refined by using the minimum residual error rule and the least-squares technique. When all the candidate target grids are iteratively partitioned and the measurement matrix is updated, the recovery vector is re-estimated. Threshold-based detection is employed again to determine the target grids and hence the target population. As a consequence, both the target population and the position estimation accuracy can be significantly improved. Simulation results demonstrate that the proposed approach achieves the best accuracy among all the algorithms compared.

AVQS: Attack Route-Based Vulnerability Quantification Scheme for Smart Grid

PubMed Central

Lim, Hyunwoo; Lee, Seokjun; Shon, Taeshik

2014-01-01

A smart grid is a large, consolidated electrical grid system that includes heterogeneous networks and systems. Based on the data, a smart grid system has a potential security threat in its network connectivity. To solve this problem, we develop and apply a novel scheme to measure the vulnerability in a smart grid domain. Vulnerability quantification can be the first step in security analysis because it can help prioritize the security problems. However, existing vulnerability quantification schemes are not suitable for smart grid because they do not consider network vulnerabilities. We propose a novel attack route-based vulnerability quantification scheme using a network vulnerability score and an end-to-end security score, depending on the specific smart grid network environment to calculate the vulnerability score for a particular attack route. To evaluate the proposed approach, we derive several attack scenarios from the advanced metering infrastructure domain. The experimental results of the proposed approach and the existing common vulnerability scoring system clearly show that we need to consider network connectivity for more optimized vulnerability quantification. PMID:25152923

Research and design of smart grid monitoring control via terminal based on iOS system

NASA Astrophysics Data System (ADS)

Fu, Wei; Gong, Li; Chen, Heli; Pan, Guangji

2017-06-01

Aiming at a series of problems existing in current smart grid monitoring Control Terminal, such as high costs, poor portability, simple monitoring system, poor software extensions, low system reliability when transmitting information, single man-machine interface, poor security, etc., smart grid remote monitoring system based on the iOS system has been designed. The system interacts with smart grid server so that it can acquire grid data through WiFi/3G/4G networks, and monitor each grid line running status, as well as power plant equipment operating conditions. When it occurs an exception in the power plant, incident information can be sent to the user iOS terminal equipment timely, which will provide troubleshooting information to help the grid staff to make the right decisions in a timely manner, to avoid further accidents. Field tests have shown the system realizes the integrated grid monitoring functions, low maintenance cost, friendly interface, high security and reliability, and it possesses certain applicable value.

SACRB-MAC: A High-Capacity MAC Protocol for Cognitive Radio Sensor Networks in Smart Grid

PubMed Central

Yang, Zhutian; Shi, Zhenguo; Jin, Chunlin

2016-01-01

The Cognitive Radio Sensor Network (CRSN) is considered as a viable solution to enhance various aspects of the electric power grid and to realize a smart grid. However, several challenges for CRSNs are generated due to the harsh wireless environment in a smart grid. As a result, throughput and reliability become critical issues. On the other hand, the spectrum aggregation technique is expected to play an important role in CRSNs in a smart grid. By using spectrum aggregation, the throughput of CRSNs can be improved efficiently, so as to address the unique challenges of CRSNs in a smart grid. In this regard, we proposed Spectrum Aggregation Cognitive Receiver-Based MAC (SACRB-MAC), which employs the spectrum aggregation technique to improve the throughput performance of CRSNs in a smart grid. Moreover, SACRB-MAC is a receiver-based MAC protocol, which can provide a good reliability performance. Analytical and simulation results demonstrate that SACRB-MAC is a promising solution for CRSNs in a smart grid. PMID:27043573

SACRB-MAC: A High-Capacity MAC Protocol for Cognitive Radio Sensor Networks in Smart Grid.

PubMed

Yang, Zhutian; Shi, Zhenguo; Jin, Chunlin

2016-03-31

The Cognitive Radio Sensor Network (CRSN) is considered as a viable solution to enhance various aspects of the electric power grid and to realize a smart grid. However, several challenges for CRSNs are generated due to the harsh wireless environment in a smart grid. As a result, throughput and reliability become critical issues. On the other hand, the spectrum aggregation technique is expected to play an important role in CRSNs in a smart grid. By using spectrum aggregation, the throughput of CRSNs can be improved efficiently, so as to address the unique challenges of CRSNs in a smart grid. In this regard, we proposed Spectrum Aggregation Cognitive Receiver-Based MAC (SACRB-MAC), which employs the spectrum aggregation technique to improve the throughput performance of CRSNs in a smart grid. Moreover, SACRB-MAC is a receiver-based MAC protocol, which can provide a good reliability performance. Analytical and simulation results demonstrate that SACRB-MAC is a promising solution for CRSNs in a smart grid.

Grid Work

NASA Technical Reports Server (NTRS)

1998-01-01

Pointwise Inc.'s, Gridgen Software is a system for the generation of 3D (three dimensional) multiple block, structured grids. Gridgen is a visually-oriented, graphics-based interactive code used to decompose a 3D domain into blocks, distribute grid points on curves, initialize and refine grid points on surfaces and initialize volume grid points. Gridgen is available to U.S. citizens and American-owned companies by license.

A Simple Algebraic Grid Adaptation Scheme with Applications to Two- and Three-dimensional Flow Problems

NASA Technical Reports Server (NTRS)

Hsu, Andrew T.; Lytle, John K.

1989-01-01

An algebraic adaptive grid scheme based on the concept of arc equidistribution is presented. The scheme locally adjusts the grid density based on gradients of selected flow variables from either finite difference or finite volume calculations. A user-prescribed grid stretching can be specified such that control of the grid spacing can be maintained in areas of known flowfield behavior. For example, the grid can be clustered near a wall for boundary layer resolution and made coarse near the outer boundary of an external flow. A grid smoothing technique is incorporated into the adaptive grid routine, which is found to be more robust and efficient than the weight function filtering technique employed by other researchers. Since the present algebraic scheme requires no iteration or solution of differential equations, the computer time needed for grid adaptation is trivial, making the scheme useful for three-dimensional flow problems. Applications to two- and three-dimensional flow problems show that a considerable improvement in flowfield resolution can be achieved by using the proposed adaptive grid scheme. Although the scheme was developed with steady flow in mind, it is a good candidate for unsteady flow computations because of its efficiency.

Employee Spotlight: Clarence Chang | Argonne National Laboratory

Science.gov Websites

batteries --Electricity transmission --Smart Grid Environment -Biology --Computational biology --Environmental biology ---Metagenomics ---Terrestrial ecology --Molecular biology ---Clinical proteomics and biomarker discovery ---Interventional biology ---Proteomics --Structural biology -Environmental science &

Using Grid Benchmarks for Dynamic Scheduling of Grid Applications

NASA Technical Reports Server (NTRS)

Frumkin, Michael; Hood, Robert

2003-01-01

Navigation or dynamic scheduling of applications on computational grids can be improved through the use of an application-specific characterization of grid resources. Current grid information systems provide a description of the resources, but do not contain any application-specific information. We define a GridScape as dynamic state of the grid resources. We measure the dynamic performance of these resources using the grid benchmarks. Then we use the GridScape for automatic assignment of the tasks of a grid application to grid resources. The scalability of the system is achieved by limiting the navigation overhead to a few percent of the application resource requirements. Our task submission and assignment protocol guarantees that the navigation system does not cause grid congestion. On a synthetic data mining application we demonstrate that Gridscape-based task assignment reduces the application tunaround time.

MAG3D and its application to internal flowfield analysis

NASA Technical Reports Server (NTRS)

Lee, K. D.; Henderson, T. L.; Choo, Y. K.

1992-01-01

MAG3D (multiblock adaptive grid, 3D) is a 3D solution-adaptive grid generation code which redistributes grid points to improve the accuracy of a flow solution without increasing the number of grid points. The code is applicable to structured grids with a multiblock topology. It is independent of the original grid generator and the flow solver. The code uses the coordinates of an initial grid and the flow solution interpolated onto the new grid. MAG3D uses a numerical mapping and potential theory to modify the grid distribution based on properties of the flow solution on the initial grid. The adaptation technique is discussed, and the capability of MAG3D is demonstrated with several internal flow examples. Advantages of using solution-adaptive grids are also shown by comparing flow solutions on adaptive grids with those on initial grids.

An Adaptive Unstructured Grid Method by Grid Subdivision, Local Remeshing, and Grid Movement

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.

1999-01-01

An unstructured grid adaptation technique has been developed and successfully applied to several three dimensional inviscid flow test cases. The approach is based on a combination of grid subdivision, local remeshing, and grid movement. For solution adaptive grids, the surface triangulation is locally refined by grid subdivision, and the tetrahedral grid in the field is partially remeshed at locations of dominant flow features. A grid redistribution strategy is employed for geometric adaptation of volume grids to moving or deforming surfaces. The method is automatic and fast and is designed for modular coupling with different solvers. Several steady state test cases with different inviscid flow features were tested for grid/solution adaptation. In all cases, the dominant flow features, such as shocks and vortices, were accurately and efficiently predicted with the present approach. A new and robust method of moving tetrahedral "viscous" grids is also presented and demonstrated on a three-dimensional example.

Towards Dynamic Authentication in the Grid — Secure and Mobile Business Workflows Using GSet

NASA Astrophysics Data System (ADS)

Mangler, Jürgen; Schikuta, Erich; Witzany, Christoph; Jorns, Oliver; Ul Haq, Irfan; Wanek, Helmut

Until now, the research community mainly focused on the technical aspects of Grid computing and neglected commercial issues. However, recently the community tends to accept that the success of the Grid is crucially based on commercial exploitation. In our vision Foster's and Kesselman's statement "The Grid is all about sharing." has to be extended by "... and making money out of it!". To allow for the realization of this vision the trust-worthyness of the underlying technology needs to be ensured. This can be achieved by the use of gSET (Gridified Secure Electronic Transaction) as a basic technology for trust management and secure accounting in the presented Grid based workflow. We present a framework, conceptually and technically, from the area of the Mobile-Grid, which justifies the Grid infrastructure as a viable platform to enable commercially successful business workflows.

A Damping Grid Strapdown Inertial Navigation System Based on a Kalman Filter for Ships in Polar Regions.

PubMed

Huang, Weiquan; Fang, Tao; Luo, Li; Zhao, Lin; Che, Fengzhu

2017-07-03

The grid strapdown inertial navigation system (SINS) used in polar navigation also includes three kinds of periodic oscillation errors as common SINS are based on a geographic coordinate system. Aiming ships which have the external information to conduct a system reset regularly, suppressing the Schuler periodic oscillation is an effective way to enhance navigation accuracy. The Kalman filter based on the grid SINS error model which applies to the ship is established in this paper. The errors of grid-level attitude angles can be accurately estimated when the external velocity contains constant error, and then correcting the errors of the grid-level attitude angles through feedback correction can effectively dampen the Schuler periodic oscillation. The simulation results show that with the aid of external reference velocity, the proposed external level damping algorithm based on the Kalman filter can suppress the Schuler periodic oscillation effectively. Compared with the traditional external level damping algorithm based on the damping network, the algorithm proposed in this paper can reduce the overshoot errors when the state of grid SINS is switched from the non-damping state to the damping state, and this effectively improves the navigation accuracy of the system.

Thermodynamic properties of water molecules in the presence of cosolute depend on DNA structure: a study using grid inhomogeneous solvation theory.

PubMed

Nakano, Miki; Tateishi-Karimata, Hisae; Tanaka, Shigenori; Tama, Florence; Miyashita, Osamu; Nakano, Shu-Ichi; Sugimoto, Naoki

2015-12-02

In conditions that mimic those of the living cell, where various biomolecules and other components are present, DNA strands can adopt many structures in addition to the canonical B-form duplex. Previous studies in the presence of cosolutes that induce molecular crowding showed that thermal stabilities of DNA structures are associated with the properties of the water molecules around the DNAs. To understand how cosolutes, such as ethylene glycol, affect the thermal stability of DNA structures, we investigated the thermodynamic properties of water molecules around a hairpin duplex and a G-quadruplex using grid inhomogeneous solvation theory (GIST) with or without cosolutes. Our analysis indicated that (i) cosolutes increased the free energy of water molecules around DNA by disrupting water-water interactions, (ii) ethylene glycol more effectively disrupted water-water interactions around Watson-Crick base pairs than those around G-quartets or non-paired bases, (iii) due to the negative electrostatic potential there was a thicker hydration shell around G-quartets than around Watson-Crick-paired bases. Our findings suggest that the thermal stability of the hydration shell around DNAs is one factor that affects the thermal stabilities of DNA structures under the crowding conditions. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

A grid matrix-based Raman spectroscopic method to characterize different cell milieu in biopsied axillary sentinel lymph nodes of breast cancer patients.

PubMed

Som, Dipasree; Tak, Megha; Setia, Mohit; Patil, Asawari; Sengupta, Amit; Chilakapati, C Murali Krishna; Srivastava, Anurag; Parmar, Vani; Nair, Nita; Sarin, Rajiv; Badwe, R

2016-01-01

Raman spectroscopy which is based upon inelastic scattering of photons has a potential to emerge as a noninvasive bedside in vivo or ex vivo molecular diagnostic tool. There is a need to improve the sensitivity and predictability of Raman spectroscopy. We developed a grid matrix-based tissue mapping protocol to acquire cellular-specific spectra that also involved digital microscopy for localizing malignant and lymphocytic cells in sentinel lymph node biopsy sample. Biosignals acquired from specific cellular milieu were subjected to an advanced supervised analytical method, i.e., cross-correlation and peak-to-peak ratio in addition to PCA and PC-LDA. We observed decreased spectral intensity as well as shift in the spectral peaks of amides and lipid bands in the completely metastatic (cancer cells) lymph nodes with high cellular density. Spectral library of normal lymphocytes and metastatic cancer cells created using the cellular specific mapping technique can be utilized to create an automated smart diagnostic tool for bench side screening of sampled lymph nodes. Spectral library of normal lymphocytes and metastatic cancer cells created using the cellular specific mapping technique can be utilized to develop an automated smart diagnostic tool for bench side screening of sampled lymph nodes supported by ongoing global research in developing better technology and signal and big data processing algorithms.

Tuned grid generation with ICEM CFD

NASA Technical Reports Server (NTRS)

Wulf, Armin; Akdag, Vedat

1995-01-01

ICEM CFD is a CAD based grid generation package that supports multiblock structured, unstructured tetrahedral and unstructured hexahedral grids. Major development efforts have been spent to extend ICEM CFD's multiblock structured and hexahedral unstructured grid generation capabilities. The modules added are: a parametric grid generation module and a semi-automatic hexahedral grid generation module. A fully automatic version of the hexahedral grid generation module for around a set of predefined objects in rectilinear enclosures has been developed. These modules will be presented and the procedures used will be described, and examples will be discussed.

Spaceflight Operations Services Grid (SOSG) Project

NASA Technical Reports Server (NTRS)

Bradford, Robert; Lisotta, Anthony

2004-01-01

The motivation, goals, and objectives of the Space Operations Services Grid Project (SOSG) are covered in this viewgraph presentation. The goals and objectives of SOSG include: 1) Developing a grid-enabled prototype providing Space-based ground operations end user services through a collaborative effort between NASA, academia, and industry to assess the technical and cost feasibility of implementation of Grid technologies in the Space Operations arena; 2) Provide to space operations organizations and processes, through a single secure portal(s), access to all the information technology (Grid and Web based) services necessary for program/project development, operations and the ultimate creation of new processes, information and knowledge.

A novel approach to multiple sequence alignment using hadoop data grids.

PubMed

Sudha Sadasivam, G; Baktavatchalam, G

2010-01-01

Multiple alignment of protein sequences helps to determine evolutionary linkage and to predict molecular structures. The factors to be considered while aligning multiple sequences are speed and accuracy of alignment. Although dynamic programming algorithms produce accurate alignments, they are computation intensive. In this paper we propose a time efficient approach to sequence alignment that also produces quality alignment. The dynamic nature of the algorithm coupled with data and computational parallelism of hadoop data grids improves the accuracy and speed of sequence alignment. The principle of block splitting in hadoop coupled with its scalability facilitates alignment of very large sequences.

A Hierarchical Multiscale Particle Computational Method for Simulation of Nanoscale Flows on 3D Unstructured Grids

DTIC Science & Technology

2009-08-14

3 is presented in Figure 12. These cases simulate the smallest na- nochannels with H = 0.1 /im and correspond to the near free -molecular flow with a...nal energy flux (or heat transfer rate) from a free stream with p, T.S to a flat plate with surface temperature T aligned with the flow is, 25 S2... Simulation of Nanoscale Flows on 3D Unstructured Grids 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA9950-06-1-0236 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S

Nonflammable perfluoropolyether-based electrolytes for lithium batteries.

PubMed

Wong, Dominica H C; Thelen, Jacob L; Fu, Yanbao; Devaux, Didier; Pandya, Ashish A; Battaglia, Vincent S; Balsara, Nitash P; DeSimone, Joseph M

2014-03-04

The flammability of conventional alkyl carbonate electrolytes hinders the integration of large-scale lithium-ion batteries in transportation and grid storage applications. In this study, we have prepared a unique nonflammable electrolyte composed of low molecular weight perfluoropolyethers and bis(trifluoromethane)sulfonimide lithium salt. These electrolytes exhibit thermal stability beyond 200 °C and a remarkably high transference number of at least 0.91 (more than double that of conventional electrolytes). Li/LiNi1/3Co1/3Mn1/3O2 cells made with this electrolyte show good performance in galvanostatic cycling, confirming their potential as rechargeable lithium batteries with enhanced safety and longevity.

Nonflammable perfluoropolyether-based electrolytes for lithium batteries

PubMed Central

Wong, Dominica H. C.; Thelen, Jacob L.; Fu, Yanbao; Devaux, Didier; Pandya, Ashish A.; Battaglia, Vincent S.; Balsara, Nitash P.; DeSimone, Joseph M.

2014-01-01

The flammability of conventional alkyl carbonate electrolytes hinders the integration of large-scale lithium-ion batteries in transportation and grid storage applications. In this study, we have prepared a unique nonflammable electrolyte composed of low molecular weight perfluoropolyethers and bis(trifluoromethane)sulfonimide lithium salt. These electrolytes exhibit thermal stability beyond 200 °C and a remarkably high transference number of at least 0.91 (more than double that of conventional electrolytes). Li/LiNi1/3Co1/3Mn1/3O2 cells made with this electrolyte show good performance in galvanostatic cycling, confirming their potential as rechargeable lithium batteries with enhanced safety and longevity. PMID:24516123

Design and implementation of GRID-based PACS in a hospital with multiple imaging departments

NASA Astrophysics Data System (ADS)

Yang, Yuanyuan; Jin, Jin; Sun, Jianyong; Zhang, Jianguo

2008-03-01

Usually, there were multiple clinical departments providing imaging-enabled healthcare services in enterprise healthcare environment, such as radiology, oncology, pathology, and cardiology, the picture archiving and communication system (PACS) is now required to support not only radiology-based image display, workflow and data flow management, but also to have more specific expertise imaging processing and management tools for other departments providing imaging-guided diagnosis and therapy, and there were urgent demand to integrate the multiple PACSs together to provide patient-oriented imaging services for enterprise collaborative healthcare. In this paper, we give the design method and implementation strategy of developing grid-based PACS (Grid-PACS) for a hospital with multiple imaging departments or centers. The Grid-PACS functions as a middleware between the traditional PACS archiving servers and workstations or image viewing clients and provide DICOM image communication and WADO services to the end users. The images can be stored in distributed multiple archiving servers, but can be managed with central mode. The grid-based PACS has auto image backup and disaster recovery services and can provide best image retrieval path to the image requesters based on the optimal algorithms. The designed grid-based PACS has been implemented in Shanghai Huadong Hospital and been running for two years smoothly.

Convergence of the Bouguer-Beer law for radiation extinction in particulate media

NASA Astrophysics Data System (ADS)

Frankel, A.; Iaccarino, G.; Mani, A.

2016-10-01

Radiation transport in particulate media is a common physical phenomenon in natural and industrial processes. Developing predictive models of these processes requires a detailed model of the interaction between the radiation and the particles. Resolving the interaction between the radiation and the individual particles in a very large system is impractical, whereas continuum-based representations of the particle field lend themselves to efficient numerical techniques based on the solution of the radiative transfer equation. We investigate radiation transport through discrete and continuum-based representations of a particle field. Exact solutions for radiation extinction are developed using a Monte Carlo model in different particle distributions. The particle distributions are then projected onto a concentration field with varying grid sizes, and the Bouguer-Beer law is applied by marching across the grid. We show that the continuum-based solution approaches the Monte Carlo solution under grid refinement, but quickly diverges as the grid size approaches the particle diameter. This divergence is attributed to the homogenization error of an individual particle across a whole grid cell. We remark that the concentration energy spectrum of a point-particle field does not approach zero, and thus the concentration variance must also diverge under infinite grid refinement, meaning that no grid-converged solution of the radiation transport is possible.

Failure probability analysis of optical grid

NASA Astrophysics Data System (ADS)

Zhong, Yaoquan; Guo, Wei; Sun, Weiqiang; Jin, Yaohui; Hu, Weisheng

2008-11-01

Optical grid, the integrated computing environment based on optical network, is expected to be an efficient infrastructure to support advanced data-intensive grid applications. In optical grid, the faults of both computational and network resources are inevitable due to the large scale and high complexity of the system. With the optical network based distributed computing systems extensive applied in the processing of data, the requirement of the application failure probability have been an important indicator of the quality of application and an important aspect the operators consider. This paper will present a task-based analysis method of the application failure probability in optical grid. Then the failure probability of the entire application can be quantified, and the performance of reducing application failure probability in different backup strategies can be compared, so that the different requirements of different clients can be satisfied according to the application failure probability respectively. In optical grid, when the application based DAG (directed acyclic graph) is executed in different backup strategies, the application failure probability and the application complete time is different. This paper will propose new multi-objective differentiated services algorithm (MDSA). New application scheduling algorithm can guarantee the requirement of the failure probability and improve the network resource utilization, realize a compromise between the network operator and the application submission. Then differentiated services can be achieved in optical grid.

Web-4D-QSAR: A web-based application to generate 4D-QSAR descriptors.

PubMed

Ataide Martins, João Paulo; Rougeth de Oliveira, Marco Antônio; Oliveira de Queiroz, Mário Sérgio

2018-06-05

A web-based application is developed to generate 4D-QSAR descriptors using the LQTA-QSAR methodology, based on molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package. The LQTAGrid module calculates the intermolecular interaction energies at each grid point, considering probes and all aligned conformations resulting from MD simulations. These interaction energies are the independent variables or descriptors employed in a QSAR analysis. A friendly front end web interface, built using the Django framework and Python programming language, integrates all steps of the LQTA-QSAR methodology in a way that is transparent to the user, and in the backend, GROMACS and LQTAGrid are executed to generate 4D-QSAR descriptors to be used later in the process of QSAR model building. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

SU-F-T-436: A Method to Evaluate Dosimetric Properties of SFGRT in Eclipse TPS

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

Xu, M; Tobias, R; Pankuch, M

Purpose: The objective was to develop a method for dose distribution calculation of spatially-fractionated-GRID-radiotherapy (SFGRT) in Eclipse treatment-planning-system (TPS). Methods: Patient treatment-plans with SFGRT for bulky tumors were generated in Varian Eclipse version11. A virtual structure based on the GRID pattern was created and registered to a patient CT image dataset. The virtual GRID structure was positioned on the iso-center level together with matching beam geometries to simulate a commercially available GRID block made of brass. This method overcame the difficulty in treatment-planning and dose-calculation due to the lack o-the option to insert a GRID block add-on in Eclipse TPS.more » The patient treatment-planning displayed GRID effects on the target, critical structures, and dose distribution. The dose calculations were compared to the measurement results in phantom. Results: The GRID block structure was created to follow the beam divergence to the patient CT images. The inserted virtual GRID block made it possible to calculate the dose distributions and profiles at various depths in Eclipse. The virtual GRID block was added as an option to TPS. The 3D representation of the isodose distribution of the spatially-fractionated beam was generated in axial, coronal, and sagittal planes. Physics of GRID can be different from that for fields shaped by regular blocks because the charge-particle-equilibrium cannot be guaranteed for small field openings. Output factor (OF) measurement was required to calculate the MU to deliver the prescribed dose. The calculated OF based on the virtual GRID agreed well with the measured OF in phantom. Conclusion: The method to create the virtual GRID block has been proposed for the first time in Eclipse TPS. The dosedistributions, in-plane and cross-plane profiles in PTV can be displayed in 3D-space. The calculated OF’s based on the virtual GRID model compare well to the measured OF’s for SFGRT clinical use.« less

The BioGRID interaction database: 2013 update.

PubMed

Chatr-Aryamontri, Andrew; Breitkreutz, Bobby-Joe; Heinicke, Sven; Boucher, Lorrie; Winter, Andrew; Stark, Chris; Nixon, Julie; Ramage, Lindsay; Kolas, Nadine; O'Donnell, Lara; Reguly, Teresa; Breitkreutz, Ashton; Sellam, Adnane; Chen, Daici; Chang, Christie; Rust, Jennifer; Livstone, Michael; Oughtred, Rose; Dolinski, Kara; Tyers, Mike

2013-01-01

The Biological General Repository for Interaction Datasets (BioGRID: http//thebiogrid.org) is an open access archive of genetic and protein interactions that are curated from the primary biomedical literature for all major model organism species. As of September 2012, BioGRID houses more than 500 000 manually annotated interactions from more than 30 model organisms. BioGRID maintains complete curation coverage of the literature for the budding yeast Saccharomyces cerevisiae, the fission yeast Schizosaccharomyces pombe and the model plant Arabidopsis thaliana. A number of themed curation projects in areas of biomedical importance are also supported. BioGRID has established collaborations and/or shares data records for the annotation of interactions and phenotypes with most major model organism databases, including Saccharomyces Genome Database, PomBase, WormBase, FlyBase and The Arabidopsis Information Resource. BioGRID also actively engages with the text-mining community to benchmark and deploy automated tools to expedite curation workflows. BioGRID data are freely accessible through both a user-defined interactive interface and in batch downloads in a wide variety of formats, including PSI-MI2.5 and tab-delimited files. BioGRID records can also be interrogated and analyzed with a series of new bioinformatics tools, which include a post-translational modification viewer, a graphical viewer, a REST service and a Cytoscape plugin.

A Security Architecture for Grid-enabling OGC Web Services

NASA Astrophysics Data System (ADS)

Angelini, Valerio; Petronzio, Luca

2010-05-01

In the proposed presentation we describe an architectural solution for enabling a secure access to Grids and possibly other large scale on-demand processing infrastructures through OGC (Open Geospatial Consortium) Web Services (OWS). This work has been carried out in the context of the security thread of the G-OWS Working Group. G-OWS (gLite enablement of OGC Web Services) is an international open initiative started in 2008 by the European CYCLOPS , GENESI-DR, and DORII Project Consortia in order to collect/coordinate experiences in the enablement of OWS's on top of the gLite Grid middleware. G-OWS investigates the problem of the development of Spatial Data and Information Infrastructures (SDI and SII) based on the Grid/Cloud capacity in order to enable Earth Science applications and tools. Concerning security issues, the integration of OWS compliant infrastructures and gLite Grids needs to address relevant challenges, due to their respective design principles. In fact OWS's are part of a Web based architecture that demands security aspects to other specifications, whereas the gLite middleware implements the Grid paradigm with a strong security model (the gLite Grid Security Infrastructure: GSI). In our work we propose a Security Architectural Framework allowing the seamless use of Grid-enabled OGC Web Services through the federation of existing security systems (mostly web based) with the gLite GSI. This is made possible mediating between different security realms, whose mutual trust is established in advance during the deployment of the system itself. Our architecture is composed of three different security tiers: the user's security system, a specific G-OWS security system, and the gLite Grid Security Infrastructure. Applying the separation-of-concerns principle, each of these tiers is responsible for controlling the access to a well-defined resource set, respectively: the user's organization resources, the geospatial resources and services, and the Grid resources. While the gLite middleware is tied to a consolidated security approach based on X.509 certificates, our system is able to support different kinds of user's security infrastructures. Our central component, the G-OWS Security Framework, is based on the OASIS WS-Trust specifications and on the OGC GeoRM architectural framework. This allows to satisfy advanced requirements such as the enforcement of specific geospatial policies and complex secure web service chained requests. The typical use case is represented by a scientist belonging to a given organization who issues a request to a G-OWS Grid-enabled Web Service. The system initially asks the user to authenticate to his/her organization's security system and, after verification of the user's security credentials, it translates the user's digital identity into a G-OWS identity. This identity is linked to a set of attributes describing the user's access rights to the G-OWS services and resources. Inside the G-OWS Security system, access restrictions are applied making use of the enhanced Geospatial capabilities specified by the OGC GeoXACML. If the required action needs to make use of the Grid environment the system checks if the user is entitled to access a Grid infrastructure. In that case his/her identity is translated to a temporary Grid security token using the Short Lived Credential Services (IGTF Standard). In our case, for the specific gLite Grid infrastructure, some information (VOMS Attributes) is plugged into the Grid Security Token to grant the access to the user's Virtual Organization Grid resources. The resulting token is used to submit the request to the Grid and also by the various gLite middleware elements to verify the user's grants. Basing on the presented framework, the G-OWS Security Working Group developed a prototype, enabling the execution of OGC Web Services on the EGEE Production Grid through the federation with a Shibboleth based security infrastructure. Future plans aim to integrate other Web authentication services such as OpenID, Kerberos and WS-Federation.

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

NASA Astrophysics Data System (ADS)

Richings, Gareth W.; Habershon, Scott

2018-04-01

We present significant algorithmic improvements to a recently proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low-dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy. This is demonstrated by on-the-fly simulations (using both standard grid-based methods and multi-configuration time-dependent Hartree) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine.

Intrinsic electrophysiological properties of entorhinal cortex stellate cells and their contribution to grid cell firing fields

PubMed Central

Pastoll, Hugh; Ramsden, Helen L.; Nolan, Matthew F.

2012-01-01

The medial entorhinal cortex (MEC) is an increasingly important focus for investigation of mechanisms for spatial representation. Grid cells found in layer II of the MEC are likely to be stellate cells, which form a major projection to the dentate gyrus. Entorhinal stellate cells are distinguished by distinct intrinsic electrophysiological properties, but how these properties contribute to representation of space is not yet clear. Here, we review the ionic conductances, synaptic, and excitable properties of stellate cells, and examine their implications for models of grid firing fields. We discuss why existing data are inconsistent with models of grid fields that require stellate cells to generate periodic oscillations. An alternative possibility is that the intrinsic electrophysiological properties of stellate cells are tuned specifically to control integration of synaptic input. We highlight recent evidence that the dorsal-ventral organization of synaptic integration by stellate cells, through differences in currents mediated by HCN and leak potassium channels, influences the corresponding organization of grid fields. Because accurate cellular data will be important for distinguishing mechanisms for generation of grid fields, we introduce new data comparing properties measured with whole-cell and perforated patch-clamp recordings. We find that clustered patterns of action potential firing and the action potential after-hyperpolarization (AHP) are particularly sensitive to recording condition. Nevertheless, with both methods, these properties, resting membrane properties and resonance follow a dorsal-ventral organization. Further investigation of the molecular basis for synaptic integration by stellate cells will be important for understanding mechanisms for generation of grid fields. PMID:22536175

Geometry modeling and multi-block grid generation for turbomachinery configurations

NASA Technical Reports Server (NTRS)

Shih, Ming H.; Soni, Bharat K.

1992-01-01

An interactive 3D grid generation code, Turbomachinery Interactive Grid genERation (TIGER), was developed for general turbomachinery configurations. TIGER features the automatic generation of multi-block structured grids around multiple blade rows for either internal, external, or internal-external turbomachinery flow fields. Utilization of the Bezier's curves achieves a smooth grid and better orthogonality. TIGER generates the algebraic grid automatically based on geometric information provided by its built-in pseudo-AI algorithm. However, due to the large variation of turbomachinery configurations, this initial grid may not always be as good as desired. TIGER therefore provides graphical user interactions during the process which allow the user to design, modify, as well as manipulate the grid, including the capability of elliptic surface grid generation.

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

Hansen, Timothy M.; Palmintier, Bryan; Suryanarayanan, Siddharth

As more Smart Grid technologies (e.g., distributed photovoltaic, spatially distributed electric vehicle charging) are integrated into distribution grids, static distribution simulations are no longer sufficient for performing modeling and analysis. GridLAB-D is an agent-based distribution system simulation environment that allows fine-grained end-user models, including geospatial and network topology detail. A problem exists in that, without outside intervention, once the GridLAB-D simulation begins execution, it will run to completion without allowing the real-time interaction of Smart Grid controls, such as home energy management systems and aggregator control. We address this lack of runtime interaction by designing a flexible communication interface, Bus.pymore » (pronounced bus-dot-pie), that uses Python to pass messages between one or more GridLAB-D instances and a Smart Grid simulator. This work describes the design and implementation of Bus.py, discusses its usefulness in terms of some Smart Grid scenarios, and provides an example of an aggregator-based residential demand response system interacting with GridLAB-D through Bus.py. The small scale example demonstrates the validity of the interface and shows that an aggregator using said interface is able to control residential loads in GridLAB-D during runtime to cause a reduction in the peak load on the distribution system in (a) peak reduction and (b) time-of-use pricing cases.« less

GRIDGEN Version 1.0: a computer program for generating unstructured finite-volume grids

USGS Publications Warehouse

Lien, Jyh-Ming; Liu, Gaisheng; Langevin, Christian D.

2015-01-01

GRIDGEN is a computer program for creating layered quadtree grids for use with numerical models, such as the MODFLOW–USG program for simulation of groundwater flow. The program begins by reading a three-dimensional base grid, which can have variable row and column widths and spatially variable cell top and bottom elevations. From this base grid, GRIDGEN will continuously divide into four any cell intersecting user-provided refinement features (points, lines, and polygons) until the desired level of refinement is reached. GRIDGEN will then smooth, or balance, the grid so that no two adjacent cells, including overlying and underlying cells, differ by more than a user-specified level tolerance. Once these gridding processes are completed, GRIDGEN saves a tree structure file so that the layered quadtree grid can be quickly reconstructed as needed. Once a tree structure file has been created, GRIDGEN can then be used to (1) export the layered quadtree grid as a shapefile, (2) export grid connectivity and cell information as ASCII text files for use with MODFLOW–USG or other numerical models, and (3) intersect the grid with shapefiles of points, lines, or polygons, and save intersection output as ASCII text files and shapefiles. The GRIDGEN program is demonstrated by creating a layered quadtree grid for the Biscayne aquifer in Miami-Dade County, Florida, using hydrologic features to control where refinement is added.

The eGo grid model: An open-source and open-data based synthetic medium-voltage grid model for distribution power supply systems

NASA Astrophysics Data System (ADS)

Amme, J.; Pleßmann, G.; Bühler, J.; Hülk, L.; Kötter, E.; Schwaegerl, P.

2018-02-01

The increasing integration of renewable energy into the electricity supply system creates new challenges for distribution grids. The planning and operation of distribution systems requires appropriate grid models that consider the heterogeneity of existing grids. In this paper, we describe a novel method to generate synthetic medium-voltage (MV) grids, which we applied in our DIstribution Network GeneratOr (DINGO). DINGO is open-source software and uses freely available data. Medium-voltage grid topologies are synthesized based on location and electricity demand in defined demand areas. For this purpose, we use GIS data containing demand areas with high-resolution spatial data on physical properties, land use, energy, and demography. The grid topology is treated as a capacitated vehicle routing problem (CVRP) combined with a local search metaheuristics. We also consider the current planning principles for MV distribution networks, paying special attention to line congestion and voltage limit violations. In the modelling process, we included power flow calculations for validation. The resulting grid model datasets contain 3608 synthetic MV grids in high resolution, covering all of Germany and taking local characteristics into account. We compared the modelled networks with real network data. In terms of number of transformers and total cable length, we conclude that the method presented in this paper generates realistic grids that could be used to implement a cost-optimised electrical energy system.

New multigrid approach for three-dimensional unstructured, adaptive grids

NASA Technical Reports Server (NTRS)

Parthasarathy, Vijayan; Kallinderis, Y.

1994-01-01

A new multigrid method with adaptive unstructured grids is presented. The three-dimensional Euler equations are solved on tetrahedral grids that are adaptively refined or coarsened locally. The multigrid method is employed to propagate the fine grid corrections more rapidly by redistributing the changes-in-time of the solution from the fine grid to the coarser grids to accelerate convergence. A new approach is employed that uses the parent cells of the fine grid cells in an adapted mesh to generate successively coaser levels of multigrid. This obviates the need for the generation of a sequence of independent, nonoverlapping grids as well as the relatively complicated operations that need to be performed to interpolate the solution and the residuals between the independent grids. The solver is an explicit, vertex-based, finite volume scheme that employs edge-based data structures and operations. Spatial discretization is of central-differencing type combined with a special upwind-like smoothing operators. Application cases include adaptive solutions obtained with multigrid acceleration for supersonic and subsonic flow over a bump in a channel, as well as transonic flow around the ONERA M6 wing. Two levels of multigrid resulted in reduction in the number of iterations by a factor of 5.

Control strategy based on SPWM switching patterns for grid connected photovoltaic inverter

NASA Astrophysics Data System (ADS)

Hassaine, L.; Mraoui, A.

2017-02-01

Generally, for lower installation of photovoltaic systems connected to the grid, pulse width modulation (PWM) is a widely used technique for controlling the voltage source inverters injects currents into the grid. The current injected must be sinusoidal with reduced harmonic distortion. In this paper, a digital implementation of a control strategy based on PWM switching patterns for an inverter for photovoltaic system connected to the grid is presented. This strategy synchronize a sinusoidal inverter output current with a grid voltage The digital implementation of the proposed PWM switching pattern when is compared with the conventional one exhibit the advantage: Simplicity, reduction of the memory requirements and power calculation for the control

Coupling mechanism of electric vehicle and grid under the background of smart grid

NASA Astrophysics Data System (ADS)

Dong, Mingyu; Li, Dezhi; Chen, Rongjun; Shu, Han; He, Yongxiu

2018-02-01

With the development of smart distribution technology in the future, electric vehicle users can not only charge reasonably based on peak-valley price, they can also discharge electricity into the power grid to realize their economic benefit when it’s necessary and thus promote peak load shifting. According to the characteristic that future electric vehicles can discharge, this paper studies the interaction effect between electric vehicles and the grid based on TOU (time of use) Price Strategy. In this paper, four scenarios are used to compare the change of grid load after implementing TOU Price Strategy. The results show that the wide access of electric vehicles can effectively reduce peak and valley difference.

Analysis of the Multi Strategy Goal Programming for Micro-Grid Based on Dynamic ant Genetic Algorithm

NASA Astrophysics Data System (ADS)

Qiu, J. P.; Niu, D. X.

Micro-grid is one of the key technologies of the future energy supplies. Take economic planning. reliability, and environmental protection of micro grid as a basis for the analysis of multi-strategy objective programming problems for micro grid which contains wind power, solar power, and battery and micro gas turbine. Establish the mathematical model of each power generation characteristics and energy dissipation. and change micro grid planning multi-objective function under different operating strategies to a single objective model based on AHP method. Example analysis shows that in combination with dynamic ant mixed genetic algorithm can get the optimal power output of this model.

Experimental Demonstration of a Self-organized Architecture for Emerging Grid Computing Applications on OBS Testbed

NASA Astrophysics Data System (ADS)

Liu, Lei; Hong, Xiaobin; Wu, Jian; Lin, Jintong

As Grid computing continues to gain popularity in the industry and research community, it also attracts more attention from the customer level. The large number of users and high frequency of job requests in the consumer market make it challenging. Clearly, all the current Client/Server(C/S)-based architecture will become unfeasible for supporting large-scale Grid applications due to its poor scalability and poor fault-tolerance. In this paper, based on our previous works [1, 2], a novel self-organized architecture to realize a highly scalable and flexible platform for Grids is proposed. Experimental results show that this architecture is suitable and efficient for consumer-oriented Grids.

ADAPTIVE TETRAHEDRAL GRID REFINEMENT AND COARSENING IN MESSAGE-PASSING ENVIRONMENTS

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

Hallberg, J.; Stagg, A.

2000-10-01

A grid refinement and coarsening scheme has been developed for tetrahedral and triangular grid-based calculations in message-passing environments. The element adaption scheme is based on an edge bisection of elements marked for refinement by an appropriate error indicator. Hash-table/linked-list data structures are used to store nodal and element formation. The grid along inter-processor boundaries is refined and coarsened consistently with the update of these data structures via MPI calls. The parallel adaption scheme has been applied to the solution of a transient, three-dimensional, nonlinear, groundwater flow problem. Timings indicate efficiency of the grid refinement process relative to the flow solvermore » calculations.« less

Multiprocessor computer overset grid method and apparatus

DOEpatents

Barnette, Daniel W.; Ober, Curtis C.

2003-01-01

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

Modelling effects on grid cells of sensory input during self‐motion

PubMed Central

Raudies, Florian; Hinman, James R.

2016-01-01

Abstract The neural coding of spatial location for memory function may involve grid cells in the medial entorhinal cortex, but the mechanism of generating the spatial responses of grid cells remains unclear. This review describes some current theories and experimental data concerning the role of sensory input in generating the regular spatial firing patterns of grid cells, and changes in grid cell firing fields with movement of environmental barriers. As described here, the influence of visual features on spatial firing could involve either computations of self‐motion based on optic flow, or computations of absolute position based on the angle and distance of static visual cues. Due to anatomical selectivity of retinotopic processing, the sensory features on the walls of an environment may have a stronger effect on ventral grid cells that have wider spaced firing fields, whereas the sensory features on the ground plane may influence the firing of dorsal grid cells with narrower spacing between firing fields. These sensory influences could contribute to the potential functional role of grid cells in guiding goal‐directed navigation. PMID:27094096

GENIE(++): A Multi-Block Structured Grid System

NASA Technical Reports Server (NTRS)

Williams, Tonya; Nadenthiran, Naren; Thornburg, Hugh; Soni, Bharat K.

1996-01-01

The computer code GENIE++ is a continuously evolving grid system containing a multitude of proven geometry/grid techniques. The generation process in GENIE++ is based on an earlier version. The process uses several techniques either separately or in combination to quickly and economically generate sculptured geometry descriptions and grids for arbitrary geometries. The computational mesh is formed by using an appropriate algebraic method. Grid clustering is accomplished with either exponential or hyperbolic tangent routines which allow the user to specify a desired point distribution. Grid smoothing can be accomplished by using an elliptic solver with proper forcing functions. B-spline and Non-Uniform Rational B-splines (NURBS) algorithms are used for surface definition and redistribution. The built in sculptured geometry definition with desired distribution of points, automatic Bezier curve/surface generation for interior boundaries/surfaces, and surface redistribution is based on NURBS. Weighted Lagrance/Hermite transfinite interpolation methods, interactive geometry/grid manipulation modules, and on-line graphical visualization of the generation process are salient features of this system which result in a significant time savings for a given geometry/grid application.

ITERATIVE SCATTER CORRECTION FOR GRID-LESS BEDSIDE CHEST RADIOGRAPHY: PERFORMANCE FOR A CHEST PHANTOM.

PubMed

Mentrup, Detlef; Jockel, Sascha; Menser, Bernd; Neitzel, Ulrich

2016-06-01

The aim of this work was to experimentally compare the contrast improvement factors (CIFs) of a newly developed software-based scatter correction to the CIFs achieved by an antiscatter grid. To this end, three aluminium discs were placed in the lung, the retrocardial and the abdominal areas of a thorax phantom, and digital radiographs of the phantom were acquired both with and without a stationary grid. The contrast generated by the discs was measured in both images, and the CIFs achieved by grid usage were determined for each disc. Additionally, the non-grid images were processed with a scatter correction software. The contrasts generated by the discs were determined in the scatter-corrected images, and the corresponding CIFs were calculated. The CIFs obtained with the grid and with the software were in good agreement. In conclusion, the experiment demonstrates quantitatively that software-based scatter correction allows restoring the image contrast of a non-grid image in a manner comparable with an antiscatter grid. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

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.

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.

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.

GEMSS: grid-infrastructure for medical service provision.

PubMed

Benkner, S; Berti, G; Engelbrecht, G; Fingberg, J; Kohring, G; Middleton, S E; Schmidt, R

2005-01-01

The European GEMSS Project is concerned with the creation of medical Grid service prototypes and their evaluation in a secure service-oriented infrastructure for distributed on demand/supercomputing. Key aspects of the GEMSS Grid middleware include negotiable QoS support for time-critical service provision, flexible support for business models, and security at all levels in order to ensure privacy of patient data as well as compliance to EU law. The GEMSS Grid infrastructure is based on a service-oriented architecture and is being built on top of existing standard Grid and Web technologies. The GEMSS infrastructure offers a generic Grid service provision framework that hides the complexity of transforming existing applications into Grid services. For the development of client-side applications or portals, a pluggable component framework has been developed, providing developers with full control over business processes, service discovery, QoS negotiation, and workflow, while keeping their underlying implementation hidden from view. A first version of the GEMSS Grid infrastructure is operational and has been used for the set-up of a Grid test-bed deploying six medical Grid service prototypes including maxillo-facial surgery simulation, neuro-surgery support, radio-surgery planning, inhaled drug-delivery simulation, cardiovascular simulation and advanced image reconstruction. The GEMSS Grid infrastructure is based on standard Web Services technology with an anticipated future transition path towards the OGSA standard proposed by the Global Grid Forum. GEMSS demonstrates that the Grid can be used to provide medical practitioners and researchers with access to advanced simulation and image processing services for improved preoperative planning and near real-time surgical support.

GRID3D-v2: An updated version of the GRID2D/3D computer program for generating grid systems in complex-shaped three-dimensional spatial domains

NASA Technical Reports Server (NTRS)

Steinthorsson, E.; Shih, T. I-P.; Roelke, R. J.

1991-01-01

In order to generate good quality systems for complicated three-dimensional spatial domains, the grid-generation method used must be able to exert rather precise controls over grid-point distributions. Several techniques are presented that enhance control of grid-point distribution for a class of algebraic grid-generation methods known as the two-, four-, and six-boundary methods. These techniques include variable stretching functions from bilinear interpolation, interpolating functions based on tension splines, and normalized K-factors. The techniques developed in this study were incorporated into a new version of GRID3D called GRID3D-v2. The usefulness of GRID3D-v2 was demonstrated by using it to generate a three-dimensional grid system in the coolent passage of a radial turbine blade with serpentine channels and pin fins.

Distinction of Concept and Discussion on Construction Idea of Smart Water Grid Project

NASA Astrophysics Data System (ADS)

Ye, Y.; Yizi, S., Sr.; Lili, L., Sr.; Sang, X.; Zhai, J.

2016-12-01

Smart water grid project includes construction of water physical grid consisting of various flow regulating infrastructures, construction of water information grid in line with the trend of intelligent technology and construction of water management grid featured by system & mechanism construction and systemization of regulation decision-making. It is the integrated platform and comprehensive carrier for water conservancy practices. Currently, there still is dispute over engineering construction idea of smart water grid which, however, represents the future development trend of water management and is increasingly emphasized. The paper, based on distinction of concept of water grid and water grid engineering, explains the concept of water grid intelligentization, actively probes into construction idea of Smart water grid project in our country and presents scientific problems to be solved as well as core technologies to be mastered for smart water grid construction.

3D printed polarizing grids for IR-THz synchrotron radiation

NASA Astrophysics Data System (ADS)

Ryu, Meguya; Linklater, Denver; Hart, William; Balčytis, Armandas; Skliutas, Edvinas; Malinauskas, Mangirdas; Appadoo, Dominique; Tan, Yaw-Ren Eugene; Ivanova, Elena P.; Morikawa, Junko; Juodkazis, Saulius

2018-03-01

Grid polarisers 3D-printed out of commercial acrilic resin were tested for the polariser function and showed spectral regions where the dichroic ratio {D}R> 1 and < 1 implying importance of molecular and/or stress induced anisotropy. Metal-coated 3D-printed THz optical elements can find a range of applications in intensity and polarization control of IR-THz beams. The used 3D printing method allows for fabrication of an arbitrary high aspect ratio grid polarisers. Polarization analysis of synchrotron THz radiation was carried out with a standard stretched polyethylene polariser and revealed that the linearly polarized (horizontal) component contributes up to 22% ± 5% to the circular polarized synchrotron emission extracted by a gold-coated mirror with a horizontal slit inserted near the bending magnet edge. Comparison with theoretical predictions shows a qualitative match with dominance of the edge radiation.

Electrically heated particulate filter diagnostic systems and methods

DOEpatents

Gonze, Eugene V [Pinckney, MI

2009-09-29

A system that diagnoses regeneration of an electrically heated particulate filter is provided. The system generally includes a grid module that diagnoses a fault of the grid based on at least one of a current signal and a voltage signal. A diagnostic module at least one of sets a fault status and generates a warning signal based on the fault of the grid.

The Healthgrid White Paper.

PubMed

Breton, Vincent; Dean, Kevin; Solomonides, Tony; Blanquer, I; Hernandez, V; Medico, E; Maglaveras, N; Benkner, S; Lonsdale, G; Lloyd, S; Hassan, K; McClatchey, R; Miguet, S; Montagnat, J; Pennec, X; De Neve, W; De Wagter, C; Heeren, G; Maigne, L; Nozaki, K; Taillet, M; Bilofsky, H; Ziegler, R; Hoffman, M; Jones, C; Cannataro, M; Veltri, P; Aloisio, G; Fiore, S; Mirto, M; Chouvarda, I; Koutkias, V; Malousi, A; Lopez, V; Oliveira, I; Sanchez, J P; Martin-Sanchez, F; De Moor, G; Claerhout, B; Herveg, J A M

2005-01-01

Over the last four years, a community of researchers working on Grid and High Performance Computing technologies started discussing the barriers and opportunities that grid technologies must face and exploit for the development of health-related applications. This interest lead to the first Healthgrid conference, held in Lyon, France, on January 16th-17th, 2003, with the focus of creating increased awareness about the possibilities and advantages linked to the deployment of grid technologies in health, ultimately targeting the creation of a European/international grid infrastructure for health. The topics of this conference converged with the position of the eHealth division of the European Commission, whose mandate from the Lisbon Meeting was "To develop an intelligent environment that enables ubiquitous management of citizens' health status, and to assist health professionals in coping with some major challenges, risk management and the integration into clinical practice of advances in health knowledge." In this context "Health" involves not only clinical procedures but covers the whole range of information from molecular level (genetic and proteomic information) over cells and tissues, to the individual and finally the population level (social healthcare). Grid technology offers the opportunity to create a common working backbone for all different members of this large "health family" and will hopefully lead to an increased awareness and interoperability among disciplines. The first HealthGrid conference led to the creation of the Healthgrid association, a non-profit research association legally incorporated in France but formed from the broad community of European researchers and institutions sharing expertise in health grids. After the second Healthgrid conference, held in Clermont-Ferrand on January 29th-30th, 2004, the need for a "white paper" on the current status and prospective of health grids was raised. Over fifty experts from different areas of grid technologies, eHealth applications and the medical world were invited to contribute to the preparation of this document.

Power Grid Construction Project Portfolio Optimization Based on Bi-level programming model

NASA Astrophysics Data System (ADS)

Zhao, Erdong; Li, Shangqi

2017-08-01

As the main body of power grid operation, county-level power supply enterprises undertake an important emission to guarantee the security of power grid operation and safeguard social power using order. The optimization of grid construction projects has been a key issue of power supply capacity and service level of grid enterprises. According to the actual situation of power grid construction project optimization of county-level power enterprises, on the basis of qualitative analysis of the projects, this paper builds a Bi-level programming model based on quantitative analysis. The upper layer of the model is the target restriction of the optimal portfolio; the lower layer of the model is enterprises’ financial restrictions on the size of the enterprise project portfolio. Finally, using a real example to illustrate operation proceeding and the optimization result of the model. Through qualitative analysis and quantitative analysis, the bi-level programming model improves the accuracy and normative standardization of power grid enterprises projects.

Mass Conservation of the Unified Continuous and Discontinuous Element-Based Galerkin Methods on Dynamically Adaptive Grids with Application to Atmospheric Simulations

DTIC Science & Technology

2015-09-01

Discontinuous Element-Based Galerkin Methods on Dynamically Adaptive Grids with Application to Atmospheric Simulations 5a. CONTRACT NUMBER 5b. GRANT NUMBER...Discontinuous Element-Based Galerkin Methods on Dynamically Adaptive Grids with Application to Atmospheric Simulations. Michal A. Koperaa,∗, Francis X...mass conservation, as it is an important feature for many atmospheric applications . We believe this is a good metric because, for smooth solutions

Implementation of a Multi-Robot Coverage Algorithm on a Two-Dimensional, Grid-Based Environment

DTIC Science & Technology

2017-06-01

two planar laser range finders with a 180-degree field of view , color camera, vision beacons, and wireless communicator. In their system, the robots...Master’s thesis 4. TITLE AND SUBTITLE IMPLEMENTATION OF A MULTI -ROBOT COVERAGE ALGORITHM ON A TWO -DIMENSIONAL, GRID-BASED ENVIRONMENT 5. FUNDING NUMBERS...path planning coverage algorithm for a multi -robot system in a two -dimensional, grid-based environment. We assess the applicability of a topology

A Novel Grid SINS/DVL Integrated Navigation Algorithm for Marine Application

PubMed Central

Kang, Yingyao; Zhao, Lin; Cheng, Jianhua; Fan, Xiaoliang

2018-01-01

Integrated navigation algorithms under the grid frame have been proposed based on the Kalman filter (KF) to solve the problem of navigation in some special regions. However, in the existing study of grid strapdown inertial navigation system (SINS)/Doppler velocity log (DVL) integrated navigation algorithms, the Earth models of the filter dynamic model and the SINS mechanization are not unified. Besides, traditional integrated systems with the KF based correction scheme are susceptible to measurement errors, which would decrease the accuracy and robustness of the system. In this paper, an adaptive robust Kalman filter (ARKF) based hybrid-correction grid SINS/DVL integrated navigation algorithm is designed with the unified reference ellipsoid Earth model to improve the navigation accuracy in middle-high latitude regions for marine application. Firstly, to unify the Earth models, the mechanization of grid SINS is introduced and the error equations are derived based on the same reference ellipsoid Earth model. Then, a more accurate grid SINS/DVL filter model is designed according to the new error equations. Finally, a hybrid-correction scheme based on the ARKF is proposed to resist the effect of measurement errors. Simulation and experiment results show that, compared with the traditional algorithms, the proposed navigation algorithm can effectively improve the navigation performance in middle-high latitude regions by the unified Earth models and the ARKF based hybrid-correction scheme. PMID:29373549

Grid systems for Earth radiation budget experiment applications

NASA Technical Reports Server (NTRS)

Brooks, D. R.

1981-01-01

Spatial coordinate transformations are developed for several global grid systems of interest to the Earth Radiation Budget Experiment. The grid boxes are defined in terms of a regional identifier and longitude-latitude indexes. The transformations associate longitude with a particular grid box. The reverse transformations identify the center location of a given grid box. Transformations are given to relate the rotating (Earth-based) grid systems to solar position expressed in an inertial (nonrotating) coordinate system. The FORTRAN implementations of the transformations are given, along with sample input and output.

Satellite radar altimetry over ice. Volume 4: Users' guide for Antarctica elevation data from Seasat

NASA Technical Reports Server (NTRS)

Zwally, H. Jay; Major, Judith A.; Brenner, Anita C.; Bindschadler, Robert A.; Martin, Thomas V.

1990-01-01

A gridded surface-elevation data set and a geo-referenced data base for the Seasat radar altimeter data over Greenland are described. This is a user guide to accompany the data provided to data centers and other users. The grid points are on a polar stereographic projection with a nominal spacing of 20 km. The gridded elevations are derived from the elevation data in the geo-referenced data base by a weighted fitting of a surface in the neighborhood of each grid point. The gridded elevations are useful for the creating of large-scale contour maps, and the geo-referenced data base is useful for regridding, creating smaller-scale contour maps, and examinating individual elevation measurements in specific geographic areas. Tape formats are described, and a FORTRAN program for reading the data tape is listed and provided on the tape.

Micro-grid platform based on NODE.JS architecture, implemented in electrical network instrumentation

NASA Astrophysics Data System (ADS)

Duque, M.; Cando, E.; Aguinaga, A.; Llulluna, F.; Jara, N.; Moreno, T.

2016-05-01

In this document, I propose a theory about the impact of systems based on microgrids in non-industrialized countries that have the goal to improve energy exploitation through alternatives methods of a clean and renewable energy generation and the creation of the app to manage the behavior of the micro-grids based on the NodeJS, Django and IOJS technologies. The micro-grids allow the optimal way to manage energy flow by electric injection directly in electric network small urban's cells in a low cost and available way. In difference from conventional systems, micro-grids can communicate between them to carry energy to places that have higher demand in accurate moments. This system does not require energy storage, so, costs are lower than conventional systems like fuel cells, solar panels or else; even though micro-grids are independent systems, they are not isolated. The impact that this analysis will generate, is the improvement of the electrical network without having greater control than an intelligent network (SMART-GRID); this leads to move to a 20% increase in energy use in a specified network; that suggest there are others sources of energy generation; but for today's needs, we need to standardize methods and remain in place to support all future technologies and the best option are the Smart Grids and Micro-Grids.

Analyzing Resiliency of the Smart Grid Communication Architectures

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

Anas AlMajali, Anas; Viswanathan, Arun; Neuman, Clifford

Smart grids are susceptible to cyber-attack as a result of new communication, control and computation techniques employed in the grid. In this paper, we characterize and analyze the resiliency of smart grid communication architecture, specifically an RF mesh based architecture, under cyber attacks. We analyze the resiliency of the communication architecture by studying the performance of high-level smart grid functions such as metering, and demand response which depend on communication. Disrupting the operation of these functions impacts the operational resiliency of the smart grid. Our analysis shows that it takes an attacker only a small fraction of meters to compromisemore » the communication resiliency of the smart grid. We discuss the implications of our result to critical smart grid functions and to the overall security of the smart grid.« less

GreenView and GreenLand Applications Development on SEE-GRID Infrastructure

NASA Astrophysics Data System (ADS)

Mihon, Danut; Bacu, Victor; Gorgan, Dorian; Mészáros, Róbert; Gelybó, Györgyi; Stefanut, Teodor

2010-05-01

The GreenView and GreenLand applications [1] have been developed through the SEE-GRID-SCI (SEE-GRID eInfrastructure for regional eScience) FP7 project co-funded by the European Commission [2]. The development of environment applications is a challenge for Grid technologies and software development methodologies. This presentation exemplifies the development of the GreenView and GreenLand applications over the SEE-GRID infrastructure by the Grid Application Development Methodology [3]. Today's environmental applications are used in vary domains of Earth Science such as meteorology, ground and atmospheric pollution, ground metal detection or weather prediction. These applications run on satellite images (e.g. Landsat, MERIS, MODIS, etc.) and the accuracy of output results depends mostly of the quality of these images. The main drawback of such environmental applications regards the need of computation power and storage power (some images are almost 1GB in size), in order to process such a large data volume. Actually, almost applications requiring high computation resources have approached the migration onto the Grid infrastructure. This infrastructure offers the computing power by running the atomic application components on different Grid nodes in sequential or parallel mode. The middleware used between the Grid infrastructure and client applications is ESIP (Environment Oriented Satellite Image Processing Platform), which is based on gProcess platform [4]. In its current format, gProcess is used for launching new processes on the Grid nodes, but also for monitoring the execution status of these processes. This presentation highlights two case studies of Grid based environmental applications, GreenView and GreenLand [5]. GreenView is used in correlation with MODIS (Moderate Resolution Imaging Spectroradiometer) satellite images and meteorological datasets, in order to produce pseudo colored temperature and vegetation maps for different geographical CEE (Central Eastern Europe) regions. On the other hand, GreenLand is used for generating maps for different vegetation indexes (e.g. NDVI, EVI, SAVI, GEMI) based on Landsat satellite images. Both applications are using interpolation and random value generation algorithms, but also specific formulas for computing vegetation index values. The GreenView and GreenLand applications have been experimented over the SEE-GRID infrastructure and the performance evaluation is reported in [6]. The improvement of the execution time (obtained through a better parallelization of jobs), the extension of geographical areas to other parts of the Earth, and new user interaction techniques on spatial data and large set of satellite images are the goals of the future work. References [1] GreenView application on Wiki, http://wiki.egee-see.org/index.php/GreenView [2] SEE-GRID-SCI Project, http://www.see-grid-sci.eu/ [3] Gorgan D., Stefanut T., Bâcu V., Mihon D., Grid based Environment Application Development Methodology, SCICOM, 7th International Conference on "Large-Scale Scientific Computations", 4-8 June, 2009, Sozopol, Bulgaria, (To be published by Springer), (2009). [4] Gorgan D., Bacu V., Stefanut T., Rodila D., Mihon D., Grid based Satellite Image Processing Platform for Earth Observation Applications Development. IDAACS'2009 - IEEE Fifth International Workshop on "Intelligent Data Acquisition and Advanced Computing Systems: Technology and Applications", 21-23 September, Cosenza, Italy, IEEE Published in Computer Press, 247-252 (2009). [5] Mihon D., Bacu V., Stefanut T., Gorgan D., "Grid Based Environment Application Development - GreenView Application". ICCP2009 - IEEE 5th International Conference on Intelligent Computer Communication and Processing, 27 Aug, 2009 Cluj-Napoca. Published by IEEE Computer Press, pp. 275-282 (2009). [6] Danut Mihon, Victor Bacu, Dorian Gorgan, Róbert Mészáros, Györgyi Gelybó, Teodor Stefanut, Practical Considerations on the GreenView Application Development and Execution over SEE-GRID. SEE-GRID-SCI User Forum, 9-10 Dec 2009, Bogazici University, Istanbul, Turkey, ISBN: 978-975-403-510-0, pp. 167-175 (2009).

A grid spacing control technique for algebraic grid generation methods

NASA Technical Reports Server (NTRS)

Smith, R. E.; Kudlinski, R. A.; Everton, E. L.

1982-01-01

A technique which controls the spacing of grid points in algebraically defined coordinate transformations is described. The technique is based on the generation of control functions which map a uniformly distributed computational grid onto parametric variables defining the physical grid. The control functions are smoothed cubic splines. Sets of control points are input for each coordinate directions to outline the control functions. Smoothed cubic spline functions are then generated to approximate the input data. The technique works best in an interactive graphics environment where control inputs and grid displays are nearly instantaneous. The technique is illustrated with the two-boundary grid generation algorithm.

Cloud computing for energy management in smart grid - an application survey

NASA Astrophysics Data System (ADS)

Naveen, P.; Kiing Ing, Wong; Kobina Danquah, Michael; Sidhu, Amandeep S.; Abu-Siada, Ahmed

2016-03-01

The smart grid is the emerging energy system wherein the application of information technology, tools and techniques that make the grid run more efficiently. It possesses demand response capacity to help balance electrical consumption with supply. The challenges and opportunities of emerging and future smart grids can be addressed by cloud computing. To focus on these requirements, we provide an in-depth survey on different cloud computing applications for energy management in the smart grid architecture. In this survey, we present an outline of the current state of research on smart grid development. We also propose a model of cloud based economic power dispatch for smart grid.

Research on Spectroscopy, Opacity, and Atmospheres

NASA Technical Reports Server (NTRS)

Kurucz, Robert L.; West, Donald (Technical Monitor)

2001-01-01

With this funding I produced a web site kurucz.harvard.edu that can also be accessed by FTP. it has a 73GB disk that holds all of my atomic and diatomic molecular data, my tables of distribution function opacities, my grids of model atmospheres, colors, fluxes, etc., my programs that are ready for distribution, and most of my recent papers. Atlases and computed spectra will be added as they are completed. New atomic and molecular calculations will be added as they are completed.

Spaceflight Operations Services Grid (SOSG)

NASA Technical Reports Server (NTRS)

Bradford, Robert N.; Thigpen, William W.

2004-01-01

In an effort to adapt existing space flight operations services to new emerging Grid technologies we are developing a Grid-based prototype space flight operations Grid. This prototype is based on the operational services being provided to the International Space Station's Payload operations located at the Marshall Space Flight Center, Alabama. The prototype services will be Grid or Web enabled and provided to four user communities through portal technology. Users will have the opportunity to assess the value and feasibility of Grid technologies to their specific areas or disciplines. In this presentation descriptions of the prototype development, User-based services, Grid-based services and status of the project will be presented. Expected benefits, findings and observations (if any) to date will also be discussed. The focus of the presentation will be on the project in general, status to date and future plans. The End-use services to be included in the prototype are voice, video, telemetry, commanding, collaboration tools and visualization among others. Security is addressed throughout the project and is being designed into the Grid technologies and standards development. The project is divided into three phases. Phase One establishes the baseline User-based services required for space flight operations listed above. Phase Two involves applying Gridlweb technologies to the User-based services and development of portals for access by users. Phase Three will allow NASA and end users to evaluate the services and determine the future of the technology as applied to space flight operational services. Although, Phase One, which includes the development of the quasi-operational User-based services of the prototype, development will be completed by March 2004, the application of Grid technologies to these services will have just begun. We will provide status of the Grid technologies to the individual User-based services. This effort will result in an extensible environment that incorporates existing and new spaceflight services into a standards-based framework providing current and future NASA programs with cost savings and new and evolvable methods to conduct science. This project will demonstrate how the use of new programming paradigms such as web and grid services can provide three significant benefits to the cost-effective delivery of spaceflight services. They will enable applications to operate more efficiently by being able to utilize pooled resources. They will also permit the reuse of common services to rapidly construct new and more powerful applications. Finally they will permit easy and secure access to services via a combination of grid and portal technology by a distributed user community consisting of NASA operations centers, scientists, the educational community and even the general population as outreach. The approach will be to deploy existing mission support applications such as the Telescience Resource Kit (TReK) and new applications under development, such as the Grid Video Distribution System (GViDS), together with existing grid applications and services such as high-performance computing and visualization services provided by NASA s Information Power Grid (IPG) in the MSFC s Payload Operations Integration Center (POIC) HOSC Annex. Once the initial applications have been moved to the grid, a process will begin to apply the new programming paradigms to integrate them where possible. For example, with GViDS, instead of viewing the Distribution service as an application that must run on a single node, the new approach is to build it such that it can be dispatched across a pool of resources in response to dynamic loads. To make this a reality, reusable services will be critical, such as a brokering service to locate appropriate resource within the pool. This brokering service can then be used by other applications such as the TReK. To expand further, if the GViDS application is constructed using a services-based mel, then other applications such as the Video Auditorium can then use GViDS as a service to easily incorporate these video streams into a collaborative conference. Finally, as these applications are re-factored into this new services-based paradigm, the construction of portals to integrate them will be a simple process. As a result, portals can be tailored to meet the requirements of specific user communities.

Carbon-Based Ion Optics Development at NASA GRC

NASA Technical Reports Server (NTRS)

Haag, Thomas; Patterson, Michael; Rawlin, Vince; Soulas, George

2002-01-01

With recent success of the NSTAR ion thruster on Deep Space 1, there is continued interest in long term, high propellant throughput thrusters to perform energetic missions. This requires flight qualified thrusters that can operate for long periods at high beam density, without degradation in performance resulting from sputter induced grid erosion. Carbon-based materials have shown nearly an order of magnitude improvement in sputter erosion resistance over molybdenum. NASA Glenn Research Center (GRC) has been active over the past several years pursuing carbon-based grid development. In 1995, NASA GRC sponsored work performed by the Jet Propulsion Laboratory to fabricate carbon/carbon composite grids using a machined panel approach. In 1999, a contract was initiated with a commercial vendor to produce carbon/carbon composite grids using a chemical vapor infiltration process. In 2001, NASA GRC purchased pyrolytic carbon grids from a commercial vendor. More recently, a multi-year contract was initiated with North Carolina A&T to develop carbon/carbon composite grids using a resin injection process. The following paper gives a brief overview of these four programs.

Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions

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

Havu, V.; Fritz Haber Institute of the Max Planck Society, Berlin; Blum, V.

2009-12-01

We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as themore » more rigorous bottom-up approaches.« less

Multigrid methods for differential equations with highly oscillatory coefficients

NASA Technical Reports Server (NTRS)

Engquist, Bjorn; Luo, Erding

1993-01-01

New coarse grid multigrid operators for problems with highly oscillatory coefficients are developed. These types of operators are necessary when the characters of the differential equations on coarser grids or longer wavelengths are different from that on the fine grid. Elliptic problems for composite materials and different classes of hyperbolic problems are practical examples. The new coarse grid operators can be constructed directly based on the homogenized differential operators or hierarchically computed from the finest grid. Convergence analysis based on the homogenization theory is given for elliptic problems with periodic coefficients and some hyperbolic problems. These are classes of equations for which there exists a fairly complete theory for the interaction between shorter and longer wavelengths in the problems. Numerical examples are presented.

Aerodynamic and heat transfer analysis of the low aspect ratio turbine using a 3D Navier-Stokes code

NASA Astrophysics Data System (ADS)

Choi, D.; Knight, C. J.

1991-06-01

The single-stage, high-pressure ratio Garrett Low Aspect Ratio Turbine (LART) test data obtained in a shock tunnel are employed as a basis for evaluating a new three-dimensional Navier Stokes code based on the O-H grid system. It uses Coakley's two-equation turbulence modeling with viscous sublayer resolution. For the nozzle guide vanes, calculations were made based on two grid zones: an O-grid zone wrapping around airfoil and an H-grid zone outside of the O-grid zone, including the regions upstream of the leadig edge and downstream of the trailing edge. For the rotor blade row, a third O-grid zone was added for the tip-gap region leakage flow. The computational results compare well with experiment. These comparisons include heat transfer distributions on the airfoils and end-walls. The leakage flow through the tip-gap clearance is well resolved.

Domain Decomposition By the Advancing-Partition Method for Parallel Unstructured Grid Generation

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.; Zagaris, George

2009-01-01

A new method of domain decomposition has been developed for generating unstructured grids in subdomains either sequentially or using multiple computers in parallel. Domain decomposition is a crucial and challenging step for parallel grid generation. Prior methods are generally based on auxiliary, complex, and computationally intensive operations for defining partition interfaces and usually produce grids of lower quality than those generated in single domains. The new technique, referred to as "Advancing Partition," is based on the Advancing-Front method, which partitions a domain as part of the volume mesh generation in a consistent and "natural" way. The benefits of this approach are: 1) the process of domain decomposition is highly automated, 2) partitioning of domain does not compromise the quality of the generated grids, and 3) the computational overhead for domain decomposition is minimal. The new method has been implemented in NASA's unstructured grid generation code VGRID.

Smart electric vehicle (EV) charging and grid integration apparatus and methods

DOEpatents

Gadh, Rajit; Mal, Siddhartha; Prabhu, Shivanand; Chu, Chi-Cheng; Sheikh, Omar; Chung, Ching-Yen; He, Lei; Xiao, Bingjun; Shi, Yiyu

2015-05-05

An expert system manages a power grid wherein charging stations are connected to the power grid, with electric vehicles connected to the charging stations, whereby the expert system selectively backfills power from connected electric vehicles to the power grid through a grid tie inverter (if present) within the charging stations. In more traditional usage, the expert system allows for electric vehicle charging, coupled with user preferences as to charge time, charge cost, and charging station capabilities, without exceeding the power grid capacity at any point. A robust yet accurate state of charge (SOC) calculation method is also presented, whereby initially an open circuit voltage (OCV) based on sampled battery voltages and currents is calculated, and then the SOC is obtained based on a mapping between a previously measured reference OCV (ROCV) and SOC. The OCV-SOC calculation method accommodates likely any battery type with any current profile.

Design of Energy Storage Management System Based on FPGA in Micro-Grid

NASA Astrophysics Data System (ADS)

Liang, Yafeng; Wang, Yanping; Han, Dexiao

2018-01-01

Energy storage system is the core to maintain the stable operation of smart micro-grid. Aiming at the existing problems of the energy storage management system in the micro-grid such as Low fault tolerance, easy to cause fluctuations in micro-grid, a new intelligent battery management system based on field programmable gate array is proposed : taking advantage of FPGA to combine the battery management system with the intelligent micro-grid control strategy. Finally, aiming at the problem that during estimation of battery charge State by neural network, initialization of weights and thresholds are not accurate leading to large errors in prediction results, the genetic algorithm is proposed to optimize the neural network method, and the experimental simulation is carried out. The experimental results show that the algorithm has high precision and provides guarantee for the stable operation of micro-grid.

Efficient Cache use for Stencil Operations on Structured Discretization Grids

NASA Technical Reports Server (NTRS)

Frumkin, Michael; VanderWijngaart, Rob F.

2001-01-01

We derive tight bounds on the cache misses for evaluation of explicit stencil operators on structured grids. Our lower bound is based on the isoperimetrical property of the discrete octahedron. Our upper bound is based on a good surface to volume ratio of a parallelepiped spanned by a reduced basis of the interference lattice of a grid. Measurements show that our algorithm typically reduces the number of cache misses by a factor of three, relative to a compiler optimized code. We show that stencil calculations on grids whose interference lattice have a short vector feature abnormally high numbers of cache misses. We call such grids unfavorable and suggest to avoid these in computations by appropriate padding. By direct measurements on a MIPS R10000 processor we show a good correlation between abnormally high numbers of cache misses and unfavorable three-dimensional grids.

SoilGrids250m: Global gridded soil information based on machine learning

PubMed Central

Mendes de Jesus, Jorge; Heuvelink, Gerard B. M.; Ruiperez Gonzalez, Maria; Kilibarda, Milan; Blagotić, Aleksandar; Shangguan, Wei; Wright, Marvin N.; Geng, Xiaoyuan; Bauer-Marschallinger, Bernhard; Guevara, Mario Antonio; Vargas, Rodrigo; MacMillan, Robert A.; Batjes, Niels H.; Leenaars, Johan G. B.; Ribeiro, Eloi; Wheeler, Ichsani; Mantel, Stephan; Kempen, Bas

2017-01-01

This paper describes the technical development and accuracy assessment of the most recent and improved version of the SoilGrids system at 250m resolution (June 2016 update). SoilGrids provides global predictions for standard numeric soil properties (organic carbon, bulk density, Cation Exchange Capacity (CEC), pH, soil texture fractions and coarse fragments) at seven standard depths (0, 5, 15, 30, 60, 100 and 200 cm), in addition to predictions of depth to bedrock and distribution of soil classes based on the World Reference Base (WRB) and USDA classification systems (ca. 280 raster layers in total). Predictions were based on ca. 150,000 soil profiles used for training and a stack of 158 remote sensing-based soil covariates (primarily derived from MODIS land products, SRTM DEM derivatives, climatic images and global landform and lithology maps), which were used to fit an ensemble of machine learning methods—random forest and gradient boosting and/or multinomial logistic regression—as implemented in the R packages ranger, xgboost, nnet and caret. The results of 10–fold cross-validation show that the ensemble models explain between 56% (coarse fragments) and 83% (pH) of variation with an overall average of 61%. Improvements in the relative accuracy considering the amount of variation explained, in comparison to the previous version of SoilGrids at 1 km spatial resolution, range from 60 to 230%. Improvements can be attributed to: (1) the use of machine learning instead of linear regression, (2) to considerable investments in preparing finer resolution covariate layers and (3) to insertion of additional soil profiles. Further development of SoilGrids could include refinement of methods to incorporate input uncertainties and derivation of posterior probability distributions (per pixel), and further automation of spatial modeling so that soil maps can be generated for potentially hundreds of soil variables. Another area of future research is the development of methods for multiscale merging of SoilGrids predictions with local and/or national gridded soil products (e.g. up to 50 m spatial resolution) so that increasingly more accurate, complete and consistent global soil information can be produced. SoilGrids are available under the Open Data Base License. PMID:28207752

SoilGrids250m: Global gridded soil information based on machine learning.

PubMed

Hengl, Tomislav; Mendes de Jesus, Jorge; Heuvelink, Gerard B M; Ruiperez Gonzalez, Maria; Kilibarda, Milan; Blagotić, Aleksandar; Shangguan, Wei; Wright, Marvin N; Geng, Xiaoyuan; Bauer-Marschallinger, Bernhard; Guevara, Mario Antonio; Vargas, Rodrigo; MacMillan, Robert A; Batjes, Niels H; Leenaars, Johan G B; Ribeiro, Eloi; Wheeler, Ichsani; Mantel, Stephan; Kempen, Bas

2017-01-01

This paper describes the technical development and accuracy assessment of the most recent and improved version of the SoilGrids system at 250m resolution (June 2016 update). SoilGrids provides global predictions for standard numeric soil properties (organic carbon, bulk density, Cation Exchange Capacity (CEC), pH, soil texture fractions and coarse fragments) at seven standard depths (0, 5, 15, 30, 60, 100 and 200 cm), in addition to predictions of depth to bedrock and distribution of soil classes based on the World Reference Base (WRB) and USDA classification systems (ca. 280 raster layers in total). Predictions were based on ca. 150,000 soil profiles used for training and a stack of 158 remote sensing-based soil covariates (primarily derived from MODIS land products, SRTM DEM derivatives, climatic images and global landform and lithology maps), which were used to fit an ensemble of machine learning methods-random forest and gradient boosting and/or multinomial logistic regression-as implemented in the R packages ranger, xgboost, nnet and caret. The results of 10-fold cross-validation show that the ensemble models explain between 56% (coarse fragments) and 83% (pH) of variation with an overall average of 61%. Improvements in the relative accuracy considering the amount of variation explained, in comparison to the previous version of SoilGrids at 1 km spatial resolution, range from 60 to 230%. Improvements can be attributed to: (1) the use of machine learning instead of linear regression, (2) to considerable investments in preparing finer resolution covariate layers and (3) to insertion of additional soil profiles. Further development of SoilGrids could include refinement of methods to incorporate input uncertainties and derivation of posterior probability distributions (per pixel), and further automation of spatial modeling so that soil maps can be generated for potentially hundreds of soil variables. Another area of future research is the development of methods for multiscale merging of SoilGrids predictions with local and/or national gridded soil products (e.g. up to 50 m spatial resolution) so that increasingly more accurate, complete and consistent global soil information can be produced. SoilGrids are available under the Open Data Base License.

Multigrid method based on the transformation-free HOC scheme on nonuniform grids for 2D convection diffusion problems

NASA Astrophysics Data System (ADS)

Ge, Yongbin; Cao, Fujun

2011-05-01

In this paper, a multigrid method based on the high order compact (HOC) difference scheme on nonuniform grids, which has been proposed by Kalita et al. [J.C. Kalita, A.K. Dass, D.C. Dalal, A transformation-free HOC scheme for steady convection-diffusion on non-uniform grids, Int. J. Numer. Methods Fluids 44 (2004) 33-53], is proposed to solve the two-dimensional (2D) convection diffusion equation. The HOC scheme is not involved in any grid transformation to map the nonuniform grids to uniform grids, consequently, the multigrid method is brand-new for solving the discrete system arising from the difference equation on nonuniform grids. The corresponding multigrid projection and interpolation operators are constructed by the area ratio. Some boundary layer and local singularity problems are used to demonstrate the superiority of the present method. Numerical results show that the multigrid method with the HOC scheme on nonuniform grids almost gets as equally efficient convergence rate as on uniform grids and the computed solution on nonuniform grids retains fourth order accuracy while on uniform grids just gets very poor solution for very steep boundary layer or high local singularity problems. The present method is also applied to solve the 2D incompressible Navier-Stokes equations using the stream function-vorticity formulation and the numerical solutions of the lid-driven cavity flow problem are obtained and compared with solutions available in the literature.

SU-F-T-508: A Collimator-Based 3-Dimensional Grid Therapy Technique in a Small Animal Radiation Research Platform

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

Jin, J; Kong, V; Zhang, H

Purpose: Three dimensional (3D) Grid Therapy using MLC-based inverse-planning has been proposed to achieve the features of both conformal radiotherapy and spatially fractionated radiotherapy, which may deliver very high dose in a single fraction to portions of a large tumor with relatively low normal tissue dose. However, the technique requires relatively long delivery time. This study aims to develop a collimator-based 3D grid therapy technique. Here we report the development of the technique in a small animal radiation research platform. Methods: Similar as in the MLC-based technique, 9 non-coplanar beams in special channeling directions were used for the 3D gridmore » therapy technique. Two specially designed grid collimators were fabricated, and one of them was selectively used to match the corresponding gantry/couch angles so that the grid opening of all 9 beams are met in the 3D space in the target. A stack of EBT3 films were used as 3D dosimetry to demonstrate the 3D grid-like dose distribution in the target. Three 1-mm beams were delivered to the stack of films in the area outside the target for alignment when all the films were scanned to reconstruct the 3D dosimtric image. Results: 3D film dosimetry showed a lattice-like dose distribution in the 3D target as well as in the axial, sagittal and coronal planes. The dose outside the target also showed a grid like dose distribution, and the average dose gradually decreased with the distance to the target. The peak to valley ratio was approximately 5:1. The delivery time was 7 minutes for 18 Gy peak dose, comparing to 6 minutes to deliver a 18-Gy 3D conformal plan. Conclusion: We have demonstrated the feasibility of the collimator-based 3D grid therapy technique which can significantly reduce delivery time comparing to MLC-based inverse planning technique.« less

Grid-based HPC astrophysical applications at INAF Catania.

NASA Astrophysics Data System (ADS)

Costa, A.; Calanducci, A.; Becciani, U.; Capuzzo Dolcetta, R.

The research activity on grid area at INAF Catania has been devoted to two main goals: the integration of a multiprocessor supercomputer (IBM SP4) within INFN-GRID middleware and the developing of a web-portal, Astrocomp-G, for the submission of astrophysical jobs into the grid infrastructure. Most of the actual grid implementation infrastructure is based on common hardware, i.e. i386 architecture machines (Intel Celeron, Pentium III, IV, Amd Duron, Athlon) using Linux RedHat OS. We were the first institute to integrate a totally different machine, an IBM SP with RISC architecture and AIX OS, as a powerful Worker Node inside a grid infrastructure. We identified and ported to AIX OS the grid components dealing with job monitoring and execution and properly tuned the Computing Element to delivery jobs into this special Worker Node. For testing purpose we used MARA, an astrophysical application for the analysis of light curve sequences. Astrocomp-G is a user-friendly front end to our grid site. Users who want to submit the astrophysical applications already available in the portal need to own a valid personal X509 certificate in addiction to a username and password released by the grid portal web master. The personal X509 certificate is a prerequisite for the creation of a short or long-term proxy certificate that allows the grid infrastructure services to identify clearly whether the owner of the job has the permissions to use resources and data. X509 and proxy certificates are part of GSI (Grid Security Infrastructure), a standard security tool adopted by all major grid sites around the world.

A Genetic-Based Scheduling Algorithm to Minimize the Makespan of the Grid Applications

NASA Astrophysics Data System (ADS)

Entezari-Maleki, Reza; Movaghar, Ali

Task scheduling algorithms in grid environments strive to maximize the overall throughput of the grid. In order to maximize the throughput of the grid environments, the makespan of the grid tasks should be minimized. In this paper, a new task scheduling algorithm is proposed to assign tasks to the grid resources with goal of minimizing the total makespan of the tasks. The algorithm uses the genetic approach to find the suitable assignment within grid resources. The experimental results obtained from applying the proposed algorithm to schedule independent tasks within grid environments demonstrate the applicability of the algorithm in achieving schedules with comparatively lower makespan in comparison with other well-known scheduling algorithms such as, Min-min, Max-min, RASA and Sufferage algorithms.

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

None, None

Smart grids are susceptible to cyber-attack as a result of new communication, control and computation techniques employed in the grid. In this paper, we characterize and analyze the resiliency of smart grid communication architecture, specifically an RF mesh based architecture, under cyber attacks. We analyze the resiliency of the communication architecture by studying the performance of high-level smart grid functions such as metering, and demand response which depend on communication. Disrupting the operation of these functions impacts the operational resiliency of the smart grid. Our analysis shows that it takes an attacker only a small fraction of meters to compromisemore » the communication resiliency of the smart grid. We discuss the implications of our result to critical smart grid functions and to the overall security of the smart grid.« less

DE-FG02-04ER25606 Identity Federation and Policy Management Guide: Final Report

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

Humphrey, Marty, A

The goal of this 3-year project was to facilitate a more productive dynamic matching between resource providers and resource consumers in Grid environments by explicitly specifying policies. There were broadly two problems being addressed by this project. First, there was a lack of an Open Grid Services Architecture (OGSA)-compliant mechanism for expressing, storing and retrieving user policies and Virtual Organization (VO) policies. Second, there was a lack of tools to resolve and enforce policies in the Open Services Grid Architecture. To address these problems, our overall approach in this project was to make all policies explicit (e.g., virtual organization policies,more » resource provider policies, resource consumer policies), thereby facilitating policy matching and policy negotiation. Policies defined on a per-user basis were created, held, and updated in MyPolMan, thereby providing a Grid user to centralize (where appropriate) and manage his/her policies. Organizationally, the corresponding service was VOPolMan, in which the policies of the Virtual Organization are expressed, managed, and dynamically consulted. Overall, we successfully defined, prototyped, and evaluated policy-based resource management and access control for OGSA-based Grids. This DOE project partially supported 17 peer-reviewed publications on a number of different topics: General security for Grids, credential management, Web services/OGSA/OGSI, policy-based grid authorization (for remote execution and for access to information), policy-directed Grid data movement/placement, policies for large-scale virtual organizations, and large-scale policy-aware grid architectures. In addition to supporting the PI, this project partially supported the training of 5 PhD students.« less

[Analysis of expectations on the nurse's leadership in the light of Grid's theories].

PubMed

Trevizan, M A; Mendes, I A; Hayashida, M; Galvão, C M; Cury, S R

2001-01-01

Based on the understanding that leadership is a fundamental resource for nurses in health institutions, the aim of the authors was to analyze, under the light of Blake & Mouton's Grid Theories, the expectations of the Nursing team regarding nurse's leadership. The analysis was based on four investigations performed in different contexts of Brazilian Nursing and data were collected through the application of the "Grid & Leadership in Nursing Instrument" developed by Trevizan. Results show that the subjects prefer the Grid style 9.9. The authors discuss the results and emphasize the need for the development of leadership in Nursing.

Advanced Unstructured Grid Generation for Complex Aerodynamic Applications

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.

2008-01-01

A new approach for distribution of grid points on the surface and in the volume has been developed and implemented in the NASA unstructured grid generation code VGRID. In addition to the point and line sources of prior work, the new approach utilizes surface and volume sources for automatic curvature-based grid sizing and convenient point distribution in the volume. A new exponential growth function produces smoother and more efficient grids and provides superior control over distribution of grid points in the field. All types of sources support anisotropic grid stretching which not only improves the grid economy but also provides more accurate solutions for certain aerodynamic applications. The new approach does not require a three-dimensional background grid as in the previous methods. Instead, it makes use of an efficient bounding-box auxiliary medium for storing grid parameters defined by surface sources. The new approach is less memory-intensive and more efficient computationally. The grids generated with the new method either eliminate the need for adaptive grid refinement for certain class of problems or provide high quality initial grids that would enhance the performance of many adaptation methods.

Construction and application research of Three-dimensional digital power grid in Southwest China

NASA Astrophysics Data System (ADS)

Zhou, Yang; Zhou, Hong; You, Chuan; Jiang, Li; Xin, Weidong

2018-01-01

With the rapid development of Three-dimensional (3D) digital design technology in the field of power grid construction, the data foundation and technical means of 3D digital power grid construction approaches perfection. 3D digital power grid has gradually developed into an important part of power grid construction and management. In view of the complicated geological conditions in Southwest China and the difficulty in power grid construction and management, this paper is based on the data assets of Southwest power grid, and it aims at establishing a 3D digital power grid in Southwest China to provide effective support for power grid construction and operation management. This paper discusses the data architecture, technical architecture and system design and implementation process of the 3D digital power grid construction through teasing the key technology of 3D digital power grid. The application of power grid data assets management, transmission line corridor planning, geological hazards risk assessment, environmental impact assessment in 3D digital power grid are also discussed and analysed.

AMP: a science-driven web-based application for the TeraGrid

NASA Astrophysics Data System (ADS)

Woitaszek, M.; Metcalfe, T.; Shorrock, I.

The Asteroseismic Modeling Portal (AMP) provides a web-based interface for astronomers to run and view simulations that derive the properties of Sun-like stars from observations of their pulsation frequencies. In this paper, we describe the architecture and implementation of AMP, highlighting the lightweight design principles and tools used to produce a functional fully-custom web-based science application in less than a year. Targeted as a TeraGrid science gateway, AMP's architecture and implementation are intended to simplify its orchestration of TeraGrid computational resources. AMP's web-based interface was developed as a traditional standalone database-backed web application using the Python-based Django web development framework, allowing us to leverage the Django framework's capabilities while cleanly separating the user interface development from the grid interface development. We have found this combination of tools flexible and effective for rapid gateway development and deployment.

Grid heterogeneity in in-silico experiments: an exploration of drug screening using DOCK on cloud environments.

PubMed

Yim, Wen-Wai; Chien, Shu; Kusumoto, Yasuyuki; Date, Susumu; Haga, Jason

2010-01-01

Large-scale in-silico screening is a necessary part of drug discovery and Grid computing is one answer to this demand. A disadvantage of using Grid computing is the heterogeneous computational environments characteristic of a Grid. In our study, we have found that for the molecular docking simulation program DOCK, different clusters within a Grid organization can yield inconsistent results. Because DOCK in-silico virtual screening (VS) is currently used to help select chemical compounds to test with in-vitro experiments, such differences have little effect on the validity of using virtual screening before subsequent steps in the drug discovery process. However, it is difficult to predict whether the accumulation of these discrepancies over sequentially repeated VS experiments will significantly alter the results if VS is used as the primary means for identifying potential drugs. Moreover, such discrepancies may be unacceptable for other applications requiring more stringent thresholds. This highlights the need for establishing a more complete solution to provide the best scientific accuracy when executing an application across Grids. One possible solution to platform heterogeneity in DOCK performance explored in our study involved the use of virtual machines as a layer of abstraction. This study investigated the feasibility and practicality of using virtual machine and recent cloud computing technologies in a biological research application. We examined the differences and variations of DOCK VS variables, across a Grid environment composed of different clusters, with and without virtualization. The uniform computer environment provided by virtual machines eliminated inconsistent DOCK VS results caused by heterogeneous clusters, however, the execution time for the DOCK VS increased. In our particular experiments, overhead costs were found to be an average of 41% and 2% in execution time for two different clusters, while the actual magnitudes of the execution time costs were minimal. Despite the increase in overhead, virtual clusters are an ideal solution for Grid heterogeneity. With greater development of virtual cluster technology in Grid environments, the problem of platform heterogeneity may be eliminated through virtualization, allowing greater usage of VS, and will benefit all Grid applications in general.

Algebraic grid generation for coolant passages of turbine blades with serpentine channels and pin fins

NASA Technical Reports Server (NTRS)

Shih, T. I.-P.; Roelke, R. J.; Steinthorsson, E.

1991-01-01

In order to study numerically details of the flow and heat transfer within coolant passages of turbine blades, a method must first be developed to generate grid systems within the very complicated geometries involved. In this study, a grid generation package was developed that is capable of generating the required grid systems. The package developed is based on an algebraic grid generation technique that permits the user considerable control over how grid points are to be distributed in a very explicit way. These controls include orthogonality of grid lines next to boundary surfaces and ability to cluster about arbitrary points, lines, and surfaces. This paper describes that grid generation package and shows how it can be used to generate grid systems within complicated-shaped coolant passages via an example.

Dynamic mesh adaption for triangular and tetrahedral grids

NASA Technical Reports Server (NTRS)

Biswas, Rupak; Strawn, Roger

1993-01-01

The following topics are discussed: requirements for dynamic mesh adaption; linked-list data structure; edge-based data structure; adaptive-grid data structure; three types of element subdivision; mesh refinement; mesh coarsening; additional constraints for coarsening; anisotropic error indicator for edges; unstructured-grid Euler solver; inviscid 3-D wing; and mesh quality for solution-adaptive grids. The discussion is presented in viewgraph form.

Generation Algorithm of Discrete Line in Multi-Dimensional Grids

NASA Astrophysics Data System (ADS)

Du, L.; Ben, J.; Li, Y.; Wang, R.

2017-09-01

Discrete Global Grids System (DGGS) is a kind of digital multi-resolution earth reference model, in terms of structure, it is conducive to the geographical spatial big data integration and mining. Vector is one of the important types of spatial data, only by discretization, can it be applied in grids system to make process and analysis. Based on the some constraint conditions, this paper put forward a strict definition of discrete lines, building a mathematic model of the discrete lines by base vectors combination method. Transforming mesh discrete lines issue in n-dimensional grids into the issue of optimal deviated path in n-minus-one dimension using hyperplane, which, therefore realizing dimension reduction process in the expression of mesh discrete lines. On this basis, we designed a simple and efficient algorithm for dimension reduction and generation of the discrete lines. The experimental results show that our algorithm not only can be applied in the two-dimensional rectangular grid, also can be applied in the two-dimensional hexagonal grid and the three-dimensional cubic grid. Meanwhile, when our algorithm is applied in two-dimensional rectangular grid, it can get a discrete line which is more similar to the line in the Euclidean space.

Direct Replacement of Arbitrary Grid-Overlapping by Non-Structured Grid

NASA Technical Reports Server (NTRS)

Kao, Kai-Hsiung; Liou, Meng-Sing

1994-01-01

A new approach that uses nonstructured mesh to replace the arbitrarily overlapped structured regions of embedded grids is presented. The present methodology uses the Chimera composite overlapping mesh system so that the physical domain of the flowfield is subdivided into regions which can accommodate easily-generated grid for complex configuration. In addition, a Delaunay triangulation technique generates nonstructured triangular mesh which wraps over the interconnecting region of embedded grids. It is designed that the present approach, termed DRAGON grid, has three important advantages: eliminating some difficulties of the Chimera scheme, such as the orphan points and/or bad quality of interpolation stencils; making grid communication in a fully conservative way; and implementation into three dimensions is straightforward. A computer code based on a time accurate, finite volume, high resolution scheme for solving the compressible Navier-Stokes equations has been further developed to include both the Chimera overset grid and the nonstructured mesh schemes. For steady state problems, the local time stepping accelerates convergence based on a Courant - Friedrichs - Leury (CFL) number near the local stability limit. Numerical tests on representative steady and unsteady supersonic inviscid flows with strong shock waves are demonstrated.

The Potential Role of Grid-Like Software in Bedside Chest Radiography in Improving Image Quality and Dose Reduction: An Observer Preference Study.

PubMed

Ahn, Su Yeon; Chae, Kum Ju; Goo, Jin Mo

2018-01-01

To compare the observer preference of image quality and radiation dose between non-grid, grid-like, and grid images. Each of the 38 patients underwent bedside chest radiography with and without a grid. A grid-like image was generated from a non-grid image using SimGrid software (Samsung Electronics Co. Ltd.) employing deep-learning-based scatter correction technology. Two readers recorded the preference for 10 anatomic landmarks and the overall appearance on a five-point scale for a pair of non-grid and grid-like images, and a pair of grid-like and grid images, respectively, which were randomly presented. The dose area product (DAP) was also recorded. Wilcoxon's rank sum test was used to assess the significance of preference. Both readers preferred grid-like images to non-grid images significantly ( p < 0.001); with a significant difference in terms of the preference for grid images to grid-like images ( p = 0.317, 0.034, respectively). In terms of anatomic landmarks, both readers preferred grid-like images to non-grid images ( p < 0.05). No significant differences existed between grid-like and grid images except for the preference for grid images in proximal airways by two readers, and in retrocardiac lung and thoracic spine by one reader. The median DAP were 1.48 (range, 1.37-2.17) dGy * cm 2 in grid images and 1.22 (range, 1.11-1.78) dGy * cm 2 in grid-like images with a significant difference ( p < 0.001). The SimGrid software significantly improved the image quality of non-grid images to a level comparable to that of grid images with a relatively lower level of radiation exposure.

High-Q resonant cavities for terahertz quantum cascade lasers.

PubMed

Campa, A; Consolino, L; Ravaro, M; Mazzotti, D; Vitiello, M S; Bartalini, S; De Natale, P

2015-02-09

We report on the realization and characterization of two different designs for resonant THz cavities, based on wire-grid polarizers as input/output couplers, and injected by a continuous-wave quantum cascade laser (QCL) emitting at 2.55 THz. A comparison between the measured resonators parameters and the expected theoretical values is reported. With achieved quality factor Q ≈ 2.5 × 10(5), these cavities show resonant peaks as narrow as few MHz, comparable with the typical Doppler linewidth of THz molecular transitions and slightly broader than the free-running QCL emission spectrum. The effects of the optical feedback from one cavity to the QCL are examined by using the other cavity as a frequency reference.

Experimental demonstration of an OpenFlow based software-defined optical network employing packet, fixed and flexible DWDM grid technologies on an international multi-domain testbed.

PubMed

Channegowda, M; Nejabati, R; Rashidi Fard, M; Peng, S; Amaya, N; Zervas, G; Simeonidou, D; Vilalta, R; Casellas, R; Martínez, R; Muñoz, R; Liu, L; Tsuritani, T; Morita, I; Autenrieth, A; Elbers, J P; Kostecki, P; Kaczmarek, P

2013-03-11

Software defined networking (SDN) and flexible grid optical transport technology are two key technologies that allow network operators to customize their infrastructure based on application requirements and therefore minimizing the extra capital and operational costs required for hosting new applications. In this paper, for the first time we report on design, implementation & demonstration of a novel OpenFlow based SDN unified control plane allowing seamless operation across heterogeneous state-of-the-art optical and packet transport domains. We verify and experimentally evaluate OpenFlow protocol extensions for flexible DWDM grid transport technology along with its integration with fixed DWDM grid and layer-2 packet switching.

Emissions & Generation Resource Integrated Database (eGRID), eGRID2002 (with years 1996 - 2000 data)

EPA Pesticide Factsheets

The Emissions & Generation Resource Integrated Database (eGRID) is a comprehensive source of data on the environmental characteristics of almost all electric power generated in the United States. These environmental characteristics include air emissions for nitrogen oxides, sulfur dioxide, carbon dioxide, methane, nitrous oxide, and mercury; emissions rates; net generation; resource mix; and many other attributes. eGRID2002 (years 1996 through 2000 data) contains 16 Excel spreadsheets and the Technical Support Document, as well as the eGRID Data Browser, User's Manual, and Readme file. Archived eGRID data can be viewed as spreadsheets or by using the eGRID Data Browser. The eGRID spreadsheets can be manipulated by data users and enables users to view all the data underlying eGRID. The eGRID Data Browser enables users to view key data using powerful search features. Note that the eGRID Data Browser will not run on a Mac-based machine without Windows emulation.

Wireless Communications in Smart Grid

NASA Astrophysics Data System (ADS)

Bojkovic, Zoran; Bakmaz, Bojan

Communication networks play a crucial role in smart grid, as the intelligence of this complex system is built based on information exchange across the power grid. Wireless communications and networking are among the most economical ways to build the essential part of the scalable communication infrastructure for smart grid. In particular, wireless networks will be deployed widely in the smart grid for automatic meter reading, remote system and customer site monitoring, as well as equipment fault diagnosing. With an increasing interest from both the academic and industrial communities, this chapter systematically investigates recent advances in wireless communication technology for the smart grid.

SmaggIce User Guide. 1.0

NASA Technical Reports Server (NTRS)

Baez, Marivell; Vickerman, Mary; Choo, Yung

2000-01-01

SmaggIce (Surface Modeling And Grid Generation for Iced Airfoils) is one of NASNs aircraft icing research codes developed at the Glenn Research Center. It is a software toolkit used in the process of aerodynamic performance prediction of iced airfoils. It includes tools which complement the 2D grid-based Computational Fluid Dynamics (CFD) process: geometry probing; surface preparation for gridding: smoothing and re-discretization of geometry. Future releases will also include support for all aspects of gridding: domain decomposition; perimeter discretization; grid generation and modification.

Evaluating the Information Power Grid using the NAS Grid Benchmarks

NASA Technical Reports Server (NTRS)

VanderWijngaartm Rob F.; Frumkin, Michael A.

2004-01-01

The NAS Grid Benchmarks (NGB) are a collection of synthetic distributed applications designed to rate the performance and functionality of computational grids. We compare several implementations of the NGB to determine programmability and efficiency of NASA's Information Power Grid (IPG), whose services are mostly based on the Globus Toolkit. We report on the overheads involved in porting existing NGB reference implementations to the IPG. No changes were made to the component tasks of the NGB can still be improved.

Smart Grid Maturity Model: SGMM Model Definition. Version 1.2

DTIC Science & Technology

2011-09-01

electricity (e.g., solar power and wind) to be connected to the grid. If this were the case, any excess generated electricity would flow onto the grid, and... solar panels to the grid or electric vehicles to the grid. CUST-4.7 A common residential customer experience has been integrated. This experience is...individual devices (e.g., appliances) has been deployed. CUST-5.3 Plug-and-play customer-based generation (e.g., wind and solar ) is supported. This

Mathematical Modeling Analysis of Operation Strategy after External Transmission Line Series Compensation

NASA Astrophysics Data System (ADS)

Feng, Peilei; Xu, Tianqi; Liu, Xiaoxin; Jan, Lisheng; Dai, Xiaozhong; Cai, Pengcheng

2018-01-01

Nujiang power grid is at the end of the Yunnan power grid, which is the side of power supply. Due to the regional restrictions and the lag of economic development and other factors, the structure of the power grid in Nujiang is relatively weak, and the voltage of the regional power grid is more prominent. Based on analysis on voltage exceeding limits of Nujiang different power grid, combined with the operating characteristics of regional power grid and reactive power compensation measures, this paper proposes measures for adjustment of Nujiang grid voltage, and analyses the result of adjustment of voltage exceeding limits, which can effectively improve the voltage and power quality.

Secure smart grid communications and information integration based on digital watermarking in wireless sensor networks

NASA Astrophysics Data System (ADS)

Yan, Xin; Zhang, Ling; Wu, Yang; Luo, Youlong; Zhang, Xiaoxing

2017-02-01

As more and more wireless sensor nodes and networks are employed to acquire and transmit the state information of power equipment in smart grid, we are in urgent need of some viable security solutions to ensure secure smart grid communications. Conventional information security solutions, such as encryption/decryption, digital signature and so forth, are not applicable to wireless sensor networks in smart grid any longer, where bulk messages need to be exchanged continuously. The reason is that these cryptographic solutions will account for a large portion of the extremely limited resources on sensor nodes. In this article, a security solution based on digital watermarking is adopted to achieve the secure communications for wireless sensor networks in smart grid by data and entity authentications at a low cost of operation. Our solution consists of a secure framework of digital watermarking, and two digital watermarking algorithms based on alternating electric current and time window, respectively. Both watermarking algorithms are composed of watermark generation, embedding and detection. The simulation experiments are provided to verify the correctness and practicability of our watermarking algorithms. Additionally, a new cloud-based architecture for the information integration of smart grid is proposed on the basis of our security solutions.

GRID-BASED EXPLORATION OF COSMOLOGICAL PARAMETER SPACE WITH SNAKE

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

Mikkelsen, K.; Næss, S. K.; Eriksen, H. K., E-mail: kristin.mikkelsen@astro.uio.no

2013-11-10

We present a fully parallelized grid-based parameter estimation algorithm for investigating multidimensional likelihoods called Snake, and apply it to cosmological parameter estimation. The basic idea is to map out the likelihood grid-cell by grid-cell according to decreasing likelihood, and stop when a certain threshold has been reached. This approach improves vastly on the 'curse of dimensionality' problem plaguing standard grid-based parameter estimation simply by disregarding grid cells with negligible likelihood. The main advantages of this method compared to standard Metropolis-Hastings Markov Chain Monte Carlo methods include (1) trivial extraction of arbitrary conditional distributions; (2) direct access to Bayesian evidences; (3)more » better sampling of the tails of the distribution; and (4) nearly perfect parallelization scaling. The main disadvantage is, as in the case of brute-force grid-based evaluation, a dependency on the number of parameters, N{sub par}. One of the main goals of the present paper is to determine how large N{sub par} can be, while still maintaining reasonable computational efficiency; we find that N{sub par} = 12 is well within the capabilities of the method. The performance of the code is tested by comparing cosmological parameters estimated using Snake and the WMAP-7 data with those obtained using CosmoMC, the current standard code in the field. We find fully consistent results, with similar computational expenses, but shorter wall time due to the perfect parallelization scheme.« less

Spaceflight Operations Services Grid (SOSG) Prototype Implementation and Feasibility Study

NASA Technical Reports Server (NTRS)

Bradford, Robert N.; Thigpen, William W.; Lisotta, Anthony J.; Redman, Sandra

2004-01-01

Science Operations Services Grid is focusing on building a prototype grid-based environment that incorporates existing and new spaceflight services to enable current and future NASA programs with cost savings and new and evolvable methods to conduct science in a distributed environment. The Science Operations Services Grid (SOSG) will provide a distributed environment for widely disparate organizations to conduct their systems and processes in a more efficient and cost effective manner. These organizations include those that: 1) engage in space-based science and operations, 2) develop space-based systems and processes, and 3) conduct scientific research, bringing together disparate scientific disciplines like geology and oceanography to create new information. In addition educational outreach will be significantly enhanced by providing to schools the same tools used by NASA with the ability of the schools to actively participate on many levels in the science generated by NASA from space and on the ground. The services range from voice, video and telemetry processing and display to data mining, high level processing and visualization tools all accessible from a single portal. In this environment, users would not require high end systems or processes at their home locations to use these services. Also, the user would need to know minimal details about the applications in order to utilize the services. In addition, security at all levels is an underlying goal of the project. The Science Operations Services Grid will focus on four tools that are currently used by the ISS Payload community along with nine more that are new to the community. Under the prototype four Grid virtual organizations PO) will be developed to represent four types of users. They are a Payload (experimenters) VO, a Flight Controllers VO, an Engineering and Science Collaborators VO and an Education and Public Outreach VO. The User-based services will be implemented to replicate the operational voice, video, telemetry and commanding systems. Once the User-based services are in place, they will be analyzed to establish feasibility for Grid enabling. If feasible then each User-based service will be Grid enabled. The remaining non-Grid services if not already Web enabled will be so enabled. In the end, four portals will be developed one for each VO. Each portal will contain the appropriate User-based services required for that VO to operate.

In situ cell-by-cell imaging and analysis of small cell populations by mass spectrometry

USDA-ARS?s Scientific Manuscript database

Molecular imaging by mass spectrometry (MS) is emerging as a tool to determine the distribution of proteins, lipids and metabolites in tissues. The existing imaging methods, however, rely on predefined typically rectangular grids for sampling that ignore the natural cellular organization of the tiss...

QoS Differential Scheduling in Cognitive-Radio-Based Smart Grid Networks: An Adaptive Dynamic Programming Approach.

PubMed

Yu, Rong; Zhong, Weifeng; Xie, Shengli; Zhang, Yan; Zhang, Yun

2016-02-01

As the next-generation power grid, smart grid will be integrated with a variety of novel communication technologies to support the explosive data traffic and the diverse requirements of quality of service (QoS). Cognitive radio (CR), which has the favorable ability to improve the spectrum utilization, provides an efficient and reliable solution for smart grid communications networks. In this paper, we study the QoS differential scheduling problem in the CR-based smart grid communications networks. The scheduler is responsible for managing the spectrum resources and arranging the data transmissions of smart grid users (SGUs). To guarantee the differential QoS, the SGUs are assigned to have different priorities according to their roles and their current situations in the smart grid. Based on the QoS-aware priority policy, the scheduler adjusts the channels allocation to minimize the transmission delay of SGUs. The entire transmission scheduling problem is formulated as a semi-Markov decision process and solved by the methodology of adaptive dynamic programming. A heuristic dynamic programming (HDP) architecture is established for the scheduling problem. By the online network training, the HDP can learn from the activities of primary users and SGUs, and adjust the scheduling decision to achieve the purpose of transmission delay minimization. Simulation results illustrate that the proposed priority policy ensures the low transmission delay of high priority SGUs. In addition, the emergency data transmission delay is also reduced to a significantly low level, guaranteeing the differential QoS in smart grid.

Satellite radar altimetry over ice. Volume 2: Users' guide for Greenland elevation data from Seasat

NASA Technical Reports Server (NTRS)

Zwally, H. Jay; Major, Judith A.; Brenner, Anita C.; Bindschadler, Robert A.; Martin, Thomas V.

1990-01-01

A gridded surface-elevation data set and a geo-referenced data base for the Seasat radar altimeter data over Antarctica are described. It is intended to be a user's guide to accompany the data provided to data centers and other users. The grid points are on a polar stereographic projection with a nominal spacing of 20 km. The gridded elevations are derived from the elevation data in the geo-referenced data base by a weighted fitting of a surface in the neighborhood of each grid point. The gridded elevations are useful for the creating smaller-scale contour maps, and examining individual elevation measurements in specific geographic areas. Tape formats are described, and a FORTRAN program for reading the data tape is listed and provided on the tape.

Enhancement of Voltage Stability of DC Smart Grid During Islanded Mode by Load Shedding Scheme

NASA Astrophysics Data System (ADS)

Nassor, Thabit Salim; Senjyu, Tomonobu; Yona, Atsushi

2015-10-01

This paper presents the voltage stability of a DC smart grid based on renewable energy resources during grid connected and isolated modes. During the islanded mode the load shedding, based on the state of charge of the battery and distribution line voltage, was proposed for voltage stability and reservation of critical load power. The analyzed power system comprises a wind turbine, a photovoltaic generator, storage battery as controllable load, DC loads, and power converters. A fuzzy logic control strategy was applied for power consumption control of controllable loads and the grid-connected dual active bridge series resonant converters. The proposed DC Smart Grid operation has been verified by simulation using MATLAB® and PLECS® Blockset. The obtained results show the effectiveness of the proposed method.

Synergy Between Archives, VO, and the Grid at ESAC

NASA Astrophysics Data System (ADS)

Arviset, C.; Alvarez, R.; Gabriel, C.; Osuna, P.; Ott, S.

2011-07-01

Over the years, in support to the Science Operations Centers at ESAC, we have set up two Grid infrastructures. These have been built: 1) to facilitate daily research for scientists at ESAC, 2) to provide high computing capabilities for project data processing pipelines (e.g., Herschel), 3) to support science operations activities (e.g., calibration monitoring). Furthermore, closer collaboration between the science archives, the Virtual Observatory (VO) and data processing activities has led to an other Grid use case: the Remote Interface to XMM-Newton SAS Analysis (RISA). This web service-based system allows users to launch SAS tasks transparently to the GRID, save results on http-based storage and visualize them through VO tools. This paper presents real and operational use cases of Grid usages in these contexts

Design of Grid Portal System Based on RIA

NASA Astrophysics Data System (ADS)

Cao, Caifeng; Luo, Jianguo; Qiu, Zhixin

Grid portal is an important branch of grid research. In order to solve the weak expressive force, the poor interaction, the low operating efficiency and other insufficiencies of the first and second generation of grid portal system, RIA technology was introduced to it. A new portal architecture was designed based on RIA and Web service. The concrete realizing scheme of portal system was presented by using Adobe Flex/Flash technology, which formed a new design pattern. In system architecture, the design pattern has B/S and C/S superiorities, balances server and its client side, optimizes the system performance, realizes platform irrelevance. In system function, the design pattern realizes grid service call, provides client interface with rich user experience, integrates local resources by using FABridge, LCDS, Flash player and some other components.

Development of a gridded meteorological dataset over Java island, Indonesia 1985-2014.

PubMed

Yanto; Livneh, Ben; Rajagopalan, Balaji

2017-05-23

We describe a gridded daily meteorology dataset consisting of precipitation, minimum and maximum temperature over Java Island, Indonesia at 0.125°×0.125° (~14 km) resolution spanning 30 years from 1985-2014. Importantly, this data set represents a marked improvement from existing gridded data sets over Java with higher spatial resolution, derived exclusively from ground-based observations unlike existing satellite or reanalysis-based products. Gap-infilling and gridding were performed via the Inverse Distance Weighting (IDW) interpolation method (radius, r, of 25 km and power of influence, α, of 3 as optimal parameters) restricted to only those stations including at least 3,650 days (~10 years) of valid data. We employed MSWEP and CHIRPS rainfall products in the cross-validation. It shows that the gridded rainfall presented here produces the most reasonable performance. Visual inspection reveals an increasing performance of gridded precipitation from grid, watershed to island scale. The data set, stored in a network common data form (NetCDF), is intended to support watershed-scale and island-scale studies of short-term and long-term climate, hydrology and ecology.

Beyond grid security

NASA Astrophysics Data System (ADS)

Hoeft, B.; Epting, U.; Koenig, T.

2008-07-01

While many fields relevant to Grid security are already covered by existing working groups, their remit rarely goes beyond the scope of the Grid infrastructure itself. However, security issues pertaining to the internal set-up of compute centres have at least as much impact on Grid security. Thus, this talk will present briefly the EU ISSeG project (Integrated Site Security for Grids). In contrast to groups such as OSCT (Operational Security Coordination Team) and JSPG (Joint Security Policy Group), the purpose of ISSeG is to provide a holistic approach to security for Grid computer centres, from strategic considerations to an implementation plan and its deployment. The generalised methodology of Integrated Site Security (ISS) is based on the knowledge gained during its implementation at several sites as well as through security audits, and this will be briefly discussed. Several examples of ISS implementation tasks at the Forschungszentrum Karlsruhe will be presented, including segregation of the network for administration and maintenance and the implementation of Application Gateways. Furthermore, the web-based ISSeG training material will be introduced. This aims to offer ISS implementation guidance to other Grid installations in order to help avoid common pitfalls.

Molecular modeling of calmodulin: a comparison with crystallographic data

NASA Technical Reports Server (NTRS)

McDonald, J. J.; Rein, R.

1989-01-01

Two methods of side-chain placement on a modeled protein have been examined. Two molecular models of calmodulin were constructed that differ in the treatment of side chains prior to optimization of the molecule. A virtual bond analysis program developed by Purisima and Scheraga was used to determine the backbone conformation based on 2.2 angstroms resolution C alpha coordinates for the molecules. In the first model, side chains were initially constructed in an extended conformation. In the second model, a conformational grid search technique was employed. Calcium ions were treated explicitly during energy optimization using CHARMM. The models are compared to a recently published refined crystal structure of calmodulin. The results indicate that the initial choices for side-chains, but also significant effects on the main-chain conformation and supersecondary structure. The conformational differences are discussed. Analysis of these and other methods makes possible the formulation of a methodology for more appropriate side-chain placement in modeled proteins.

Designing the molecular future.

PubMed

Schneider, Gisbert

2012-01-01

Approximately 25 years ago the first computer applications were conceived for the purpose of automated 'de novo' drug design, prominent pioneering tools being ALADDIN, CAVEAT, GENOA, and DYLOMMS. Many of these early concepts were enabled by innovative techniques for ligand-receptor interaction modeling like GRID, MCSS, DOCK, and CoMFA, which still provide the theoretical framework for several more recently developed molecular design algorithms. After a first wave of software tools and groundbreaking applications in the 1990s--expressly GROW, GrowMol, LEGEND, and LUDI representing some of the key players--we are currently witnessing a renewed strong interest in this field. Innovative ideas for both receptor and ligand-based drug design have recently been published. We here provide a personal perspective on the evolution of de novo design, highlighting some of the historic achievements as well as possible future developments of this exciting field of research, which combines multiple scientific disciplines and is, like few other areas in chemistry, subject to continuous enthusiastic discussion and compassionate dispute.

Designing the molecular future

NASA Astrophysics Data System (ADS)

Schneider, Gisbert

2012-01-01

Approximately 25 years ago the first computer applications were conceived for the purpose of automated `de novo' drug design, prominent pioneering tools being ALADDIN, CAVEAT, GENOA, and DYLOMMS. Many of these early concepts were enabled by innovative techniques for ligand-receptor interaction modeling like GRID, MCSS, DOCK, and CoMFA, which still provide the theoretical framework for several more recently developed molecular design algorithms. After a first wave of software tools and groundbreaking applications in the 1990s—expressly GROW, GrowMol, LEGEND, and LUDI representing some of the key players—we are currently witnessing a renewed strong interest in this field. Innovative ideas for both receptor and ligand-based drug design have recently been published. We here provide a personal perspective on the evolution of de novo design, highlighting some of the historic achievements as well as possible future developments of this exciting field of research, which combines multiple scientific disciplines and is, like few other areas in chemistry, subject to continuous enthusiastic discussion and compassionate dispute.

Constrained CVT meshes and a comparison of triangular mesh generators

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

Nguyen, Hoa; Burkardt, John; Gunzburger, Max

2009-01-01

Mesh generation in regions in Euclidean space is a central task in computational science, and especially for commonly used numerical methods for the solution of partial differential equations, e.g., finite element and finite volume methods. We focus on the uniform Delaunay triangulation of planar regions and, in particular, on how one selects the positions of the vertices of the triangulation. We discuss a recently developed method, based on the centroidal Voronoi tessellation (CVT) concept, for effecting such triangulations and present two algorithms, including one new one, for CVT-based grid generation. We also compare several methods, including CVT-based methods, for triangulatingmore » planar domains. To this end, we define several quantitative measures of the quality of uniform grids. We then generate triangulations of several planar regions, including some having complexities that are representative of what one may encounter in practice. We subject the resulting grids to visual and quantitative comparisons and conclude that all the methods considered produce high-quality uniform grids and that the CVT-based grids are at least as good as any of the others.« less

Comparative molecular field analysis to derive pharmacophore maps for induction doses of intravenous anaesthetic agents.

PubMed

Sear, J W

2011-03-01

The present study examines the molecular basis of induction of anaesthesia by i.v. hypnotic agents using comparative molecular field analysis (CoMFA). ED(50) induction doses for 14 i.v. anaesthetics in human subjects (expressed as molar dose per kilogram body weight) were obtained from the literature. Immobilizing potency data for the same 14 agents (expressed as the EC(50) plasma free drug concentrations that abolish movement in response to a noxious stimulus in 50% patients) were taken from our previous publication. These data were used to form CoMFA models for the two aspects of anaesthetic activity. Molecular alignment was achieved by field-fit minimization techniques. The lead structure for both models was eltanolone. The final CoMFA model for the ED(50) induction dose was based on two latent variables, and explained 99.3% of the variance in observed activities. It showed good intrinsic predictability (cross-validated q(2)=0.849). The equivalent model for immobilizing activity was also based on two latent variables, with r(2)=0.988 and q(2)=0.852. Although there was a correlation between -log ED(50) and -log EC(50) (r(2)=0.779), comparison of the pharmacophore maps showed poor correlation for both electrostatic and steric regions when isocontours were constructed by linking lattice grid points, making the greatest 40% contributions; the relative contributions of electrostatic and steric interactions differing between the models (induction dose: 2.5:1; immobilizing activity 1.8:1). Comparison of two CoMFA activity models shows only small elements of commonality, suggesting that different molecular features may be responsible for these two properties of i.v. anaesthetics.

Advanced Unstructured Grid Generation for Complex Aerodynamic Applications

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar

2010-01-01

A new approach for distribution of grid points on the surface and in the volume has been developed. In addition to the point and line sources of prior work, the new approach utilizes surface and volume sources for automatic curvature-based grid sizing and convenient point distribution in the volume. A new exponential growth function produces smoother and more efficient grids and provides superior control over distribution of grid points in the field. All types of sources support anisotropic grid stretching which not only improves the grid economy but also provides more accurate solutions for certain aerodynamic applications. The new approach does not require a three-dimensional background grid as in the previous methods. Instead, it makes use of an efficient bounding-box auxiliary medium for storing grid parameters defined by surface sources. The new approach is less memory-intensive and more efficient computationally. The grids generated with the new method either eliminate the need for adaptive grid refinement for certain class of problems or provide high quality initial grids that would enhance the performance of many adaptation methods.

The molecular spiral arms of NGC 6946

NASA Technical Reports Server (NTRS)

Tacconi, L. J.; Xie, S.

1990-01-01

From CO-12(J=1 to 0) observations at 45 seconds resolution Tacconi and Young (1989) have found evidence for enhancements in both the CO emissivity and the massive star formation efficiency (MSFE) on optical spiral arms of the bright spiral galaxy NGC 6946. In the optically luminous and well-defined spiral arm in the NE quadrant, there are enhancements in both the H2 surface density and MSFE relative to the interarm regions. In contrast, a poorly defined arm in the SW shows no arm-interarm contrast in the MSFE. To further investigate the molecular gas content of these two spiral arms, researchers have made CO-12 J=2 to 1 and 3 to 2 observations with the James Clerk Maxwell Telescope. In the J=2 to 1 line, they made observations of the NE and SW spiral arm and interarm regions in 4 x 9 10 seconds spaced grids (36 points per grid). Because of decreased sensitivity in the J=3 to 2 line, they were limited to mapping the two arm regions in 2 x 3 10 seconds spaced grids (6 points per grid). The centers of each of the grids lie 2.4 minutes to the NE and 2.3 minutes to the SW of the nucleus of NGC 6946. With the CO J=2 to 1 data researchers are able to fully resolve the two observed spiral arms in NGC 6946. In both cases the CO emission is largely confined to the optical spiral arm regions with the peak observed T asterisk sub A being up to 4 times higher on the spiral arms than in the interarm regions. Researchers are currently estimating massive star formation efficiencies on and off the spiral arms through direct comparison of the CO maps with an H alpha image. They are also comparing the CO J=2 to 1 data with an HI map made at similar resolution. Thus, they will be able to determine structure in all components of the IS on scales of less than 20 inches.

MODFLOW–USG version 1: An unstructured grid version of MODFLOW for simulating groundwater flow and tightly coupled processes using a control volume finite-difference formulation

USGS Publications Warehouse

Panday, Sorab; Langevin, Christian D.; Niswonger, Richard G.; Ibaraki, Motomu; Hughes, Joseph D.

2013-01-01

A new version of MODFLOW, called MODFLOW–USG (for UnStructured Grid), was developed to support a wide variety of structured and unstructured grid types, including nested grids and grids based on prismatic triangles, rectangles, hexagons, and other cell shapes. Flexibility in grid design can be used to focus resolution along rivers and around wells, for example, or to subdiscretize individual layers to better represent hydrostratigraphic units. MODFLOW–USG is based on an underlying control volume finite difference (CVFD) formulation in which a cell can be connected to an arbitrary number of adjacent cells. To improve accuracy of the CVFD formulation for irregular grid-cell geometries or nested grids, a generalized Ghost Node Correction (GNC) Package was developed, which uses interpolated heads in the flow calculation between adjacent connected cells. MODFLOW–USG includes a Groundwater Flow (GWF) Process, based on the GWF Process in MODFLOW–2005, as well as a new Connected Linear Network (CLN) Process to simulate the effects of multi-node wells, karst conduits, and tile drains, for example. The CLN Process is tightly coupled with the GWF Process in that the equations from both processes are formulated into one matrix equation and solved simultaneously. This robustness results from using an unstructured grid with unstructured matrix storage and solution schemes. MODFLOW–USG also contains an optional Newton-Raphson formulation, based on the formulation in MODFLOW–NWT, for improving solution convergence and avoiding problems with the drying and rewetting of cells. Because the existing MODFLOW solvers were developed for structured and symmetric matrices, they were replaced with a new Sparse Matrix Solver (SMS) Package developed specifically for MODFLOW–USG. The SMS Package provides several methods for resolving nonlinearities and multiple symmetric and asymmetric linear solution schemes to solve the matrix arising from the flow equations and the Newton-Raphson formulation, respectively.

Moving overlapping grids with adaptive mesh refinement for high-speed reactive and non-reactive flow

NASA Astrophysics Data System (ADS)

Henshaw, William D.; Schwendeman, Donald W.

2006-08-01

We consider the solution of the reactive and non-reactive Euler equations on two-dimensional domains that evolve in time. The domains are discretized using moving overlapping grids. In a typical grid construction, boundary-fitted grids are used to represent moving boundaries, and these grids overlap with stationary background Cartesian grids. Block-structured adaptive mesh refinement (AMR) is used to resolve fine-scale features in the flow such as shocks and detonations. Refinement grids are added to base-level grids according to an estimate of the error, and these refinement grids move with their corresponding base-level grids. The numerical approximation of the governing equations takes place in the parameter space of each component grid which is defined by a mapping from (fixed) parameter space to (moving) physical space. The mapped equations are solved numerically using a second-order extension of Godunov's method. The stiff source term in the reactive case is handled using a Runge-Kutta error-control scheme. We consider cases when the boundaries move according to a prescribed function of time and when the boundaries of embedded bodies move according to the surface stress exerted by the fluid. In the latter case, the Newton-Euler equations describe the motion of the center of mass of the each body and the rotation about it, and these equations are integrated numerically using a second-order predictor-corrector scheme. Numerical boundary conditions at slip walls are described, and numerical results are presented for both reactive and non-reactive flows that demonstrate the use and accuracy of the numerical approach.

Business Case Analysis of the Marine Corps Base Pendleton Virtual Smart Grid

DTIC Science & Technology

2017-06-01

Metering Infrastructure on DOD installations. An examination of five case studies highlights the costs and benefits of the Virtual Smart Grid (VSG...studies highlights the costs and benefits of the Virtual Smart Grid (VSG) developed by Space and Naval Warfare Systems Command for use at Marine Corps...41 A. SMART GRID BENEFITS .....................................................................41 B. SUMMARY OF VSG ESTIMATED COSTS AND BENEFITS

Emissions & Generation Resource Integrated Database (eGRID) Questions and Answers

EPA Pesticide Factsheets

eGRID is a comprehensive source of data on the environmental characteristics of almost all electric power generated in the United States. eGRID is based on available plant-specific data for all U.S. electricity generating plants that report data.

Unstructured viscous grid generation by advancing-front method

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar

1993-01-01

A new method of generating unstructured triangular/tetrahedral grids with high-aspect-ratio cells is proposed. The method is based on new grid-marching strategy referred to as 'advancing-layers' for construction of highly stretched cells in the boundary layer and the conventional advancing-front technique for generation of regular, equilateral cells in the inviscid-flow region. Unlike the existing semi-structured viscous grid generation techniques, the new procedure relies on a totally unstructured advancing-front grid strategy resulting in a substantially enhanced grid flexibility and efficiency. The method is conceptually simple but powerful, capable of producing high quality viscous grids for complex configurations with ease. A number of two-dimensional, triangular grids are presented to demonstrate the methodology. The basic elements of the method, however, have been primarily designed with three-dimensional problems in mind, making it extendible for tetrahedral, viscous grid generation.

Accurate Grid-based Clustering Algorithm with Diagonal Grid Searching and Merging

NASA Astrophysics Data System (ADS)

Liu, Feng; Ye, Chengcheng; Zhu, Erzhou

2017-09-01

Due to the advent of big data, data mining technology has attracted more and more attentions. As an important data analysis method, grid clustering algorithm is fast but with relatively lower accuracy. This paper presents an improved clustering algorithm combined with grid and density parameters. The algorithm first divides the data space into the valid meshes and invalid meshes through grid parameters. Secondly, from the starting point located at the first point of the diagonal of the grids, the algorithm takes the direction of “horizontal right, vertical down” to merge the valid meshes. Furthermore, by the boundary grid processing, the invalid grids are searched and merged when the adjacent left, above, and diagonal-direction grids are all the valid ones. By doing this, the accuracy of clustering is improved. The experimental results have shown that the proposed algorithm is accuracy and relatively faster when compared with some popularly used algorithms.

Fast and precise dense grid size measurement method based on coaxial dual optical imaging system

NASA Astrophysics Data System (ADS)

Guo, Jiping; Peng, Xiang; Yu, Jiping; Hao, Jian; Diao, Yan; Song, Tao; Li, Ameng; Lu, Xiaowei

2015-10-01

Test sieves with dense grid structure are widely used in many fields, accurate gird size calibration is rather critical for success of grading analysis and test sieving. But traditional calibration methods suffer from the disadvantages of low measurement efficiency and shortage of sampling number of grids which could lead to quality judgment risk. Here, a fast and precise test sieve inspection method is presented. Firstly, a coaxial imaging system with low and high optical magnification probe is designed to capture the grid images of the test sieve. Then, a scaling ratio between low and high magnification probes can be obtained by the corresponding grids in captured images. With this, all grid dimensions in low magnification image can be obtained by measuring few corresponding grids in high magnification image with high accuracy. Finally, by scanning the stage of the tri-axis platform of the measuring apparatus, whole surface of the test sieve can be quickly inspected. Experiment results show that the proposed method can measure the test sieves with higher efficiency compare to traditional methods, which can measure 0.15 million grids (gird size 0.1mm) within only 60 seconds, and it can measure grid size range from 20μm to 5mm precisely. In a word, the presented method can calibrate the grid size of test sieve automatically with high efficiency and accuracy. By which, surface evaluation based on statistical method can be effectively implemented, and the quality judgment will be more reasonable.

Differential Evolution Based IDWNN Controller for Fault Ride-Through of Grid-Connected Doubly Fed Induction Wind Generators

PubMed Central

Manonmani, N.; Subbiah, V.; Sivakumar, L.

2015-01-01

The key objective of wind turbine development is to ensure that output power is continuously increased. It is authenticated that wind turbines (WTs) supply the necessary reactive power to the grid at the time of fault and after fault to aid the flowing grid voltage. At this juncture, this paper introduces a novel heuristic based controller module employing differential evolution and neural network architecture to improve the low-voltage ride-through rate of grid-connected wind turbines, which are connected along with doubly fed induction generators (DFIGs). The traditional crowbar-based systems were basically applied to secure the rotor-side converter during the occurrence of grid faults. This traditional controller is found not to satisfy the desired requirement, since DFIG during the connection of crowbar acts like a squirrel cage module and absorbs the reactive power from the grid. This limitation is taken care of in this paper by introducing heuristic controllers that remove the usage of crowbar and ensure that wind turbines supply necessary reactive power to the grid during faults. The controller is designed in this paper to enhance the DFIG converter during the grid fault and this controller takes care of the ride-through fault without employing any other hardware modules. The paper introduces a double wavelet neural network controller which is appropriately tuned employing differential evolution. To validate the proposed controller module, a case study of wind farm with 1.5 MW wind turbines connected to a 25 kV distribution system exporting power to a 120 kV grid through a 30 km 25 kV feeder is carried out by simulation. PMID:26516636

Patch-based Adaptive Mesh Refinement for Multimaterial Hydrodynamics

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

Lomov, I; Pember, R; Greenough, J

2005-10-18

We present a patch-based direct Eulerian adaptive mesh refinement (AMR) algorithm for modeling real equation-of-state, multimaterial compressible flow with strength. Our approach to AMR uses a hierarchical, structured grid approach first developed by (Berger and Oliger 1984), (Berger and Oliger 1984). The grid structure is dynamic in time and is composed of nested uniform rectangular grids of varying resolution. The integration scheme on the grid hierarchy is a recursive procedure in which the coarse grids are advanced, then the fine grids are advanced multiple steps to reach the same time, and finally the coarse and fine grids are synchronized tomore » remove conservation errors during the separate advances. The methodology presented here is based on a single grid algorithm developed for multimaterial gas dynamics by (Colella et al. 1993), refined by(Greenough et al. 1995), and extended to the solution of solid mechanics problems with significant strength by (Lomov and Rubin 2003). The single grid algorithm uses a second-order Godunov scheme with an approximate single fluid Riemann solver and a volume-of-fluid treatment of material interfaces. The method also uses a non-conservative treatment of the deformation tensor and an acoustic approximation for shear waves in the Riemann solver. This departure from a strict application of the higher-order Godunov methodology to the equation of solid mechanics is justified due to the fact that highly nonlinear behavior of shear stresses is rare. This algorithm is implemented in two codes, Geodyn and Raptor, the latter of which is a coupled rad-hydro code. The present discussion will be solely concerned with hydrodynamics modeling. Results from a number of simulations for flows with and without strength will be presented.« less

Differential Evolution Based IDWNN Controller for Fault Ride-Through of Grid-Connected Doubly Fed Induction Wind Generators.

PubMed

Manonmani, N; Subbiah, V; Sivakumar, L

2015-01-01

The key objective of wind turbine development is to ensure that output power is continuously increased. It is authenticated that wind turbines (WTs) supply the necessary reactive power to the grid at the time of fault and after fault to aid the flowing grid voltage. At this juncture, this paper introduces a novel heuristic based controller module employing differential evolution and neural network architecture to improve the low-voltage ride-through rate of grid-connected wind turbines, which are connected along with doubly fed induction generators (DFIGs). The traditional crowbar-based systems were basically applied to secure the rotor-side converter during the occurrence of grid faults. This traditional controller is found not to satisfy the desired requirement, since DFIG during the connection of crowbar acts like a squirrel cage module and absorbs the reactive power from the grid. This limitation is taken care of in this paper by introducing heuristic controllers that remove the usage of crowbar and ensure that wind turbines supply necessary reactive power to the grid during faults. The controller is designed in this paper to enhance the DFIG converter during the grid fault and this controller takes care of the ride-through fault without employing any other hardware modules. The paper introduces a double wavelet neural network controller which is appropriately tuned employing differential evolution. To validate the proposed controller module, a case study of wind farm with 1.5 MW wind turbines connected to a 25 kV distribution system exporting power to a 120 kV grid through a 30 km 25 kV feeder is carried out by simulation.

Intelligent Control of Micro Grid: A Big Data-Based Control Center

NASA Astrophysics Data System (ADS)

Liu, Lu; Wang, Yanping; Liu, Li; Wang, Zhiseng

2018-01-01

In this paper, a structure of micro grid system with big data-based control center is introduced. Energy data from distributed generation, storage and load are analized through the control center, and from the results new trends will be predicted and applied as a feedback to optimize the control. Therefore, each step proceeded in micro grid can be adjusted and orgnized in a form of comprehensive management. A framework of real-time data collection, data processing and data analysis will be proposed by employing big data technology. Consequently, a integrated distributed generation and a optimized energy storage and transmission process can be implemented in the micro grid system.

PDEs on moving surfaces via the closest point method and a modified grid based particle method

NASA Astrophysics Data System (ADS)

Petras, A.; Ruuth, S. J.

2016-05-01

Partial differential equations (PDEs) on surfaces arise in a wide range of applications. The closest point method (Ruuth and Merriman (2008) [20]) is a recent embedding method that has been used to solve a variety of PDEs on smooth surfaces using a closest point representation of the surface and standard Cartesian grid methods in the embedding space. The original closest point method (CPM) was designed for problems posed on static surfaces, however the solution of PDEs on moving surfaces is of considerable interest as well. Here we propose solving PDEs on moving surfaces using a combination of the CPM and a modification of the grid based particle method (Leung and Zhao (2009) [12]). The grid based particle method (GBPM) represents and tracks surfaces using meshless particles and an Eulerian reference grid. Our modification of the GBPM introduces a reconstruction step into the original method to ensure that all the grid points within a computational tube surrounding the surface are active. We present a number of examples to illustrate the numerical convergence properties of our combined method. Experiments for advection-diffusion equations that are strongly coupled to the velocity of the surface are also presented.

Integrating DICOM structure reporting (SR) into the medical imaging informatics data grid

NASA Astrophysics Data System (ADS)

Lee, Jasper; Le, Anh; Liu, Brent

2008-03-01

The Medical Imaging Informatics (MI2) Data Grid developed at the USC Image Processing and Informatics Laboratory enables medical images to be shared securely between multiple imaging centers. Current applications include an imaging-based clinical trial setting where multiple field sites perform image acquisition and a centralized radiology core performs image analysis, often using computer-aided diagnosis tools (CAD) that generate a DICOM-SR to report their findings and measurements. As more and more CAD tools are being developed in the radiology field, the generated DICOM Structure Reports (SR) holding key radiological findings and measurements that are not part of the DICOM image need to be integrated into the existing Medical Imaging Informatics Data Grid with the corresponding imaging studies. We will discuss the significance and method involved in adapting DICOM-SR into the Medical Imaging Informatics Data Grid. The result is a MI2 Data Grid repository from which users can send and receive DICOM-SR objects based on the imaging-based clinical trial application. The services required to extract and categorize information from the structured reports will be discussed, and the workflow to store and retrieve a DICOM-SR file into the existing MI2 Data Grid will be shown.

Impact Detection for Characterization of Complex Multiphase Flows

NASA Astrophysics Data System (ADS)

Chan, Wai Hong Ronald; Urzay, Javier; Mani, Ali; Moin, Parviz

2016-11-01

Multiphase flows often involve a wide range of impact events, such as liquid droplets impinging on a liquid pool or gas bubbles coalescing in a liquid medium. These events contribute to a myriad of large-scale phenomena, including breaking waves on ocean surfaces. As impacts between surfaces necessarily occur at isolated points, numerical simulations of impact events will require the resolution of molecular scales near the impact points for accurate modeling. This can be prohibitively expensive unless subgrid impact and breakup models are formulated to capture the effects of the interactions. The first step in a large-eddy simulation (LES) based computational methodology for complex multiphase flows like air-sea interactions requires effective detection of these impact events. The starting point of this work is a collision detection algorithm for structured grids on a coupled level set / volume of fluid (CLSVOF) solver adapted from an earlier algorithm for cloth animations that triangulates the interface with the marching cubes method. We explore the extension of collision detection to a geometric VOF solver and to unstructured grids. Supported by ONR/A*STAR. Agency of Science, Technology and Research, Singapore; Office of Naval Research, USA.

New algorithms for field-theoretic block copolymer simulations: Progress on using adaptive-mesh refinement and sparse matrix solvers in SCFT calculations

NASA Astrophysics Data System (ADS)

Sides, Scott; Jamroz, Ben; Crockett, Robert; Pletzer, Alexander

2012-02-01

Self-consistent field theory (SCFT) for dense polymer melts has been highly successful in describing complex morphologies in block copolymers. Field-theoretic simulations such as these are able to access large length and time scales that are difficult or impossible for particle-based simulations such as molecular dynamics. The modified diffusion equations that arise as a consequence of the coarse-graining procedure in the SCF theory can be efficiently solved with a pseudo-spectral (PS) method that uses fast-Fourier transforms on uniform Cartesian grids. However, PS methods can be difficult to apply in many block copolymer SCFT simulations (eg. confinement, interface adsorption) in which small spatial regions might require finer resolution than most of the simulation grid. Progress on using new solver algorithms to address these problems will be presented. The Tech-X Chompst project aims at marrying the best of adaptive mesh refinement with linear matrix solver algorithms. The Tech-X code PolySwift++ is an SCFT simulation platform that leverages ongoing development in coupling Chombo, a package for solving PDEs via block-structured AMR calculations and embedded boundaries, with PETSc, a toolkit that includes a large assortment of sparse linear solvers.

Updated population metadata for United States historical climatology network stations

USGS Publications Warehouse

Owen, T.W.; Gallo, K.P.

2000-01-01

The United States Historical Climatology Network (HCN) serial temperature dataset is comprised of 1221 high-quality, long-term climate observing stations. The HCN dataset is available in several versions, one of which includes population-based temperature modifications to adjust urban temperatures for the "heat-island" effect. Unfortunately, the decennial population metadata file is not complete as missing values are present for 17.6% of the 12 210 population values associated with the 1221 individual stations during the 1900-90 interval. Retrospective grid-based populations. Within a fixed distance of an HCN station, were estimated through the use of a gridded population density dataset and historically available U.S. Census county data. The grid-based populations for the HCN stations provide values derived from a consistent methodology compared to the current HCN populations that can vary as definitions of the area associated with a city change over time. The use of grid-based populations may minimally be appropriate to augment populations for HCN climate stations that lack any population data, and are recommended when consistent and complete population data are required. The recommended urban temperature adjustments based on the HCN and grid-based methods of estimating station population can be significantly different for individual stations within the HCN dataset.

A computer program for converting rectangular coordinates to latitude-longitude coordinates

USGS Publications Warehouse

Rutledge, A.T.

1989-01-01

A computer program was developed for converting the coordinates of any rectangular grid on a map to coordinates on a grid that is parallel to lines of equal latitude and longitude. Using this program in conjunction with groundwater flow models, the user can extract data and results from models with varying grid orientations and place these data into grid structure that is oriented parallel to lines of equal latitude and longitude. All cells in the rectangular grid must have equal dimensions, and all cells in the latitude-longitude grid measure one minute by one minute. This program is applicable if the map used shows lines of equal latitude as arcs and lines of equal longitude as straight lines and assumes that the Earth 's surface can be approximated as a sphere. The program user enters the row number , column number, and latitude and longitude of the midpoint of the cell for three test cells on the rectangular grid. The latitude and longitude of boundaries of the rectangular grid also are entered. By solving sets of simultaneous linear equations, the program calculates coefficients that are used for making the conversion. As an option in the program, the user may build a groundwater model file based on a grid that is parallel to lines of equal latitude and longitude. The program reads a data file based on the rectangular coordinates and automatically forms the new data file. (USGS)

Differences in Visual-Spatial Input May Underlie Different Compression Properties of Firing Fields for Grid Cell Modules in Medial Entorhinal Cortex

PubMed Central

Raudies, Florian; Hasselmo, Michael E.

2015-01-01

Firing fields of grid cells in medial entorhinal cortex show compression or expansion after manipulations of the location of environmental barriers. This compression or expansion could be selective for individual grid cell modules with particular properties of spatial scaling. We present a model for differences in the response of modules to barrier location that arise from different mechanisms for the influence of visual features on the computation of location that drives grid cell firing patterns. These differences could arise from differences in the position of visual features within the visual field. When location was computed from the movement of visual features on the ground plane (optic flow) in the ventral visual field, this resulted in grid cell spatial firing that was not sensitive to barrier location in modules modeled with small spacing between grid cell firing fields. In contrast, when location was computed from static visual features on walls of barriers, i.e. in the more dorsal visual field, this resulted in grid cell spatial firing that compressed or expanded based on the barrier locations in modules modeled with large spacing between grid cell firing fields. This indicates that different grid cell modules might have differential properties for computing location based on visual cues, or the spatial radius of sensitivity to visual cues might differ between modules. PMID:26584432

Grids in topographic maps reduce distortions in the recall of learned object locations.

PubMed

Edler, Dennis; Bestgen, Anne-Kathrin; Kuchinke, Lars; Dickmann, Frank

2014-01-01

To date, it has been shown that cognitive map representations based on cartographic visualisations are systematically distorted. The grid is a traditional element of map graphics that has rarely been considered in research on perception-based spatial distortions. Grids do not only support the map reader in finding coordinates or locations of objects, they also provide a systematic structure for clustering visual map information ("spatial chunks"). The aim of this study was to examine whether different cartographic kinds of grids reduce spatial distortions and improve recall memory for object locations. Recall performance was measured as both the percentage of correctly recalled objects (hit rate) and the mean distance errors of correctly recalled objects (spatial accuracy). Different kinds of grids (continuous lines, dashed lines, crosses) were applied to topographic maps. These maps were also varied in their type of characteristic areas (LANDSCAPE) and different information layer compositions (DENSITY) to examine the effects of map complexity. The study involving 144 participants shows that all experimental cartographic factors (GRID, LANDSCAPE, DENSITY) improve recall performance and spatial accuracy of learned object locations. Overlaying a topographic map with a grid significantly reduces the mean distance errors of correctly recalled map objects. The paper includes a discussion of a square grid's usefulness concerning object location memory, independent of whether the grid is clearly visible (continuous or dashed lines) or only indicated by crosses.

A methodology toward manufacturing grid-based virtual enterprise operation platform

NASA Astrophysics Data System (ADS)

Tan, Wenan; Xu, Yicheng; Xu, Wei; Xu, Lida; Zhao, Xianhua; Wang, Li; Fu, Liuliu

2010-08-01

Virtual enterprises (VEs) have become one of main types of organisations in the manufacturing sector through which the consortium companies organise their manufacturing activities. To be competitive, a VE relies on the complementary core competences among members through resource sharing and agile manufacturing capacity. Manufacturing grid (M-Grid) is a platform in which the production resources can be shared. In this article, an M-Grid-based VE operation platform (MGVEOP) is presented as it enables the sharing of production resources among geographically distributed enterprises. The performance management system of the MGVEOP is based on the balanced scorecard and has the capacity of self-learning. The study shows that a MGVEOP can make a semi-automated process possible for a VE, and the proposed MGVEOP is efficient and agile.

Parallel Simulation of Unsteady Turbulent Flames

NASA Technical Reports Server (NTRS)

Menon, Suresh

1996-01-01

Time-accurate simulation of turbulent flames in high Reynolds number flows is a challenging task since both fluid dynamics and combustion must be modeled accurately. To numerically simulate this phenomenon, very large computer resources (both time and memory) are required. Although current vector supercomputers are capable of providing adequate resources for simulations of this nature, the high cost and their limited availability, makes practical use of such machines less than satisfactory. At the same time, the explicit time integration algorithms used in unsteady flow simulations often possess a very high degree of parallelism, making them very amenable to efficient implementation on large-scale parallel computers. Under these circumstances, distributed memory parallel computers offer an excellent near-term solution for greatly increased computational speed and memory, at a cost that may render the unsteady simulations of the type discussed above more feasible and affordable.This paper discusses the study of unsteady turbulent flames using a simulation algorithm that is capable of retaining high parallel efficiency on distributed memory parallel architectures. Numerical studies are carried out using large-eddy simulation (LES). In LES, the scales larger than the grid are computed using a time- and space-accurate scheme, while the unresolved small scales are modeled using eddy viscosity based subgrid models. This is acceptable for the moment/energy closure since the small scales primarily provide a dissipative mechanism for the energy transferred from the large scales. However, for combustion to occur, the species must first undergo mixing at the small scales and then come into molecular contact. Therefore, global models cannot be used. Recently, a new model for turbulent combustion was developed, in which the combustion is modeled, within the subgrid (small-scales) using a methodology that simulates the mixing and the molecular transport and the chemical kinetics within each LES grid cell. Finite-rate kinetics can be included without any closure and this approach actually provides a means to predict the turbulent rates and the turbulent flame speed. The subgrid combustion model requires resolution of the local time scales associated with small-scale mixing, molecular diffusion and chemical kinetics and, therefore, within each grid cell, a significant amount of computations must be carried out before the large-scale (LES resolved) effects are incorporated. Therefore, this approach is uniquely suited for parallel processing and has been implemented on various systems such as: Intel Paragon, IBM SP-2, Cray T3D and SGI Power Challenge (PC) using the system independent Message Passing Interface (MPI) compiler. In this paper, timing data on these machines is reported along with some characteristic results.

Nonflammable Perfluoropolyether Electrolytes for Safer Lithiumbased Batteries

NASA Astrophysics Data System (ADS)

Olson, Kevin Raymond

The importance of batteries to sustainable energy is widely recognized. Lithium-ion batteries (LIBs) not only power handheld electronics but also are increasingly being implemented in electric vehicles and "smart-grid" applications to store energy from intermittent solar and wind sources, making sustainable energy a reality. Unfortunately, LIBs contain a highly flammable solvent and can exhibit catastrophic failure, as was brought to the public's attention by the Boeing 787, Samsung Galaxy Note 7, hoverboard, and Tesla battery fires. Thus, realizing the full potential of LIBs in large-scale systems requires the development of nonflammable electrolytes. Perfluoropolyether (PFPE)-based electrolytes address many of the shortcomings of conventional carbonate-based electrolytes or polymer electrolytes such as poly(ethylene oxide). PFPE-based electrolytes transport lithium more efficiently than conventional electrolytes, which has important implications on long-term battery performance. PFPEs make interesting electrolyte solvents because they are nonflammable, nonvolatile, liquid across a broad temperature range, chemically stable, and interact favorably with the anion of fluorinated salts. In this work, the molecular underpinnings for ion transport in PFPE electrolytes will be established by systematically probing how PFPE structure affects electrolyte performance including ionic conductivity, diffusivity, and transference number. End group polarity, end group concentration, and PFPE molecular weight all have important implications on electrolyte performance.

NAS Grid Benchmarks: A Tool for Grid Space Exploration

NASA Technical Reports Server (NTRS)

Frumkin, Michael; VanderWijngaart, Rob F.; Biegel, Bryan (Technical Monitor)

2001-01-01

We present an approach for benchmarking services provided by computational Grids. It is based on the NAS Parallel Benchmarks (NPB) and is called NAS Grid Benchmark (NGB) in this paper. We present NGB as a data flow graph encapsulating an instance of an NPB code in each graph node, which communicates with other nodes by sending/receiving initialization data. These nodes may be mapped to the same or different Grid machines. Like NPB, NGB will specify several different classes (problem sizes). NGB also specifies the generic Grid services sufficient for running the bench-mark. The implementor has the freedom to choose any specific Grid environment. However, we describe a reference implementation in Java, and present some scenarios for using NGB.

Three-dimensional self-adaptive grid method for complex flows

NASA Technical Reports Server (NTRS)

Djomehri, M. Jahed; Deiwert, George S.

1988-01-01

A self-adaptive grid procedure for efficient computation of three-dimensional complex flow fields is described. The method is based on variational principles to minimize the energy of a spring system analogy which redistributes the grid points. Grid control parameters are determined by specifying maximum and minimum grid spacing. Multidirectional adaptation is achieved by splitting the procedure into a sequence of successive applications of a unidirectional adaptation. One-sided, two-directional constraints for orthogonality and smoothness are used to enhance the efficiency of the method. Feasibility of the scheme is demonstrated by application to a multinozzle, afterbody, plume flow field. Application of the algorithm for initial grid generation is illustrated by constructing a three-dimensional grid about a bump-like geometry.

Application of Lagrangian blending functions for grid generation around airplane geometries

NASA Technical Reports Server (NTRS)

Abolhassani, Jamshid S.; Sadrehaghighi, Ideen; Tiwari, Surendra N.

1990-01-01

A simple procedure was developed and applied for the grid generation around an airplane geometry. This approach is based on a transfinite interpolation with Lagrangian interpolation for the blending functions. A monotonic rational quadratic spline interpolation was employed for the grid distributions.

A New Family of Multilevel Grid Connected Inverters Based on Packed U Cell Topology.

PubMed

Pakdel, Majid; Jalilzadeh, Saeid

2017-09-29

In this paper a novel packed U cell (PUC) based multilevel grid connected inverter is proposed. Unlike the U cell arrangement which consists of two power switches and one capacitor, in the proposed converter topology a lower DC power supply from renewable energy resources such as photovoltaic arrays (PV) is used as a base power source. The proposed topology offers higher efficiency and lower cost using a small number of power switches and a lower DC power source which is supplied from renewable energy resources. Other capacitor voltages are extracted from the base lower DC power source using isolated DC-DC power converters. The operation principle of proposed transformerless multilevel grid connected inverter is analyzed theoretically. Operation of the proposed multilevel grid connected inverter is verified through simulation studies. An experimental prototype using STM32F407 discovery controller board is performed to verify the simulation results.

Improvements in sub-grid, microphysics averages using quadrature based approaches

NASA Astrophysics Data System (ADS)

Chowdhary, K.; Debusschere, B.; Larson, V. E.

2013-12-01

Sub-grid variability in microphysical processes plays a critical role in atmospheric climate models. In order to account for this sub-grid variability, Larson and Schanen (2013) propose placing a probability density function on the sub-grid cloud microphysics quantities, e.g. autoconversion rate, essentially interpreting the cloud microphysics quantities as a random variable in each grid box. Random sampling techniques, e.g. Monte Carlo and Latin Hypercube, can be used to calculate statistics, e.g. averages, on the microphysics quantities, which then feed back into the model dynamics on the coarse scale. We propose an alternate approach using numerical quadrature methods based on deterministic sampling points to compute the statistical moments of microphysics quantities in each grid box. We have performed a preliminary test on the Kessler autoconversion formula, and, upon comparison with Latin Hypercube sampling, our approach shows an increased level of accuracy with a reduction in sample size by almost two orders of magnitude. Application to other microphysics processes is the subject of ongoing research.

A Development of Lightweight Grid Interface

NASA Astrophysics Data System (ADS)

Iwai, G.; Kawai, Y.; Sasaki, T.; Watase, Y.

2011-12-01

In order to help a rapid development of Grid/Cloud aware applications, we have developed API to abstract the distributed computing infrastructures based on SAGA (A Simple API for Grid Applications). SAGA, which is standardized in the OGF (Open Grid Forum), defines API specifications to access distributed computing infrastructures, such as Grid, Cloud and local computing resources. The Universal Grid API (UGAPI), which is a set of command line interfaces (CLI) and APIs, aims to offer simpler API to combine several SAGA interfaces with richer functionalities. These CLIs of the UGAPI offer typical functionalities required by end users for job management and file access to the different distributed computing infrastructures as well as local computing resources. We have also built a web interface for the particle therapy simulation and demonstrated the large scale calculation using the different infrastructures at the same time. In this paper, we would like to present how the web interface based on UGAPI and SAGA achieve more efficient utilization of computing resources over the different infrastructures with technical details and practical experiences.

Study on optimal configuration of the grid-connected wind-solar-battery hybrid power system

NASA Astrophysics Data System (ADS)

Ma, Gang; Xu, Guchao; Ju, Rong; Wu, Tiantian

2017-08-01

The capacity allocation of each energy unit in the grid-connected wind-solar-battery hybrid power system is a significant segment in system design. In this paper, taking power grid dispatching into account, the research priorities are as follows: (1) We establish the mathematic models of each energy unit in the hybrid power system. (2) Based on dispatching of the power grid, energy surplus rate, system energy volatility and total cost, we establish the evaluation system for the wind-solar-battery power system and use a number of different devices as the constraint condition. (3) Based on an improved Genetic algorithm, we put forward a multi-objective optimisation algorithm to solve the optimal configuration problem in the hybrid power system, so we can achieve the high efficiency and economy of the grid-connected hybrid power system. The simulation result shows that the grid-connected wind-solar-battery hybrid power system has a higher comprehensive performance; the method of optimal configuration in this paper is useful and reasonable.

Analysis of turbine-grid interaction of grid-connected wind turbine using HHT

NASA Astrophysics Data System (ADS)

Chen, A.; Wu, W.; Miao, J.; Xie, D.

2018-05-01

This paper processes the output power of the grid-connected wind turbine with the denoising and extracting method based on Hilbert Huang transform (HHT) to discuss the turbine-grid interaction. At first, the detailed Empirical Mode Decomposition (EMD) and the Hilbert Transform (HT) are introduced. Then, on the premise of decomposing the output power of the grid-connected wind turbine into a series of Intrinsic Mode Functions (IMFs), energy ratio and power volatility are calculated to detect the unessential components. Meanwhile, combined with vibration function of turbine-grid interaction, data fitting of instantaneous amplitude and phase of each IMF is implemented to extract characteristic parameters of different interactions. Finally, utilizing measured data of actual parallel-operated wind turbines in China, this work accurately obtains the characteristic parameters of turbine-grid interaction of grid-connected wind turbine.

Investigation of Grid Adaptation to Reduce Computational Efforts for a 2-D Hydrogen-Fueled Dual-Mode Scramjet

NASA Astrophysics Data System (ADS)

Foo, Kam Keong

A two-dimensional dual-mode scramjet flowpath is developed and evaluated using the ANSYS Fluent density-based flow solver with various computational grids. Results are obtained for fuel-off, fuel-on non-reacting, and fuel-on reacting cases at different equivalence ratios. A one-step global chemical kinetics hydrogen-air model is used in conjunction with the eddy-dissipation model. Coarse, medium and fine computational grids are used to evaluate grid sensitivity and to investigate a lack of grid independence. Different grid adaptation strategies are performed on the coarse grid in an attempt to emulate the solutions obtained from the finer grids. The goal of this study is to investigate the feasibility of using various mesh adaptation criteria to significantly decrease computational efforts for high-speed reacting flows.

Power grid operation risk management: V2G deployment for sustainable development

NASA Astrophysics Data System (ADS)

Haddadian, Ghazale J.

The production, transmission, and delivery of cost--efficient energy to supply ever-increasing peak loads along with a quest for developing a low-carbon economy require significant evolutions in the power grid operations. Lower prices of vast natural gas resources in the United States, Fukushima nuclear disaster, higher and more intense energy consumptions in China and India, issues related to energy security, and recent Middle East conflicts, have urged decisions makers throughout the world to look into other means of generating electricity locally. As the world look to combat climate changes, a shift from carbon-based fuels to non-carbon based fuels is inevitable. However, the variability of distributed generation assets in the electricity grid has introduced major reliability challenges for power grid operators. While spearheading sustainable and reliable power grid operations, this dissertation develops a multi-stakeholder approach to power grid operation design; aiming to address economic, security, and environmental challenges of the constrained electricity generation. It investigates the role of Electric Vehicle (EV) fleets integration, as distributed and mobile storage assets to support high penetrations of renewable energy sources, in the power grid. The vehicle-to-grid (V2G) concept is considered to demonstrate the bidirectional role of EV fleets both as a provider and consumer of energy in securing a sustainable power grid operation. The proposed optimization modeling is the application of Mixed-Integer Linear Programing (MILP) to large-scale systems to solve the hourly security-constrained unit commitment (SCUC) -- an optimal scheduling concept in the economic operation of electric power systems. The Monte Carlo scenario-based approach is utilized to evaluate different scenarios concerning the uncertainties in the operation of power grid system. Further, in order to expedite the real-time solution of the proposed approach for large-scale power systems, it considers a two-stage model using the Benders Decomposition (BD). The numerical simulation demonstrate that the utilization of smart EV fleets in power grid systems would ensure a sustainable grid operation with lower carbon footprints, smoother integration of renewable sources, higher security, and lower power grid operation costs. The results, additionally, illustrate the effectiveness of the proposed MILP approach and its potentials as an optimization tool for sustainable operation of large scale electric power systems.

GENIE - Generation of computational geometry-grids for internal-external flow configurations

NASA Technical Reports Server (NTRS)

Soni, B. K.

1988-01-01

Progress realized in the development of a master geometry-grid generation code GENIE is presented. The grid refinement process is enhanced by developing strategies to utilize bezier curves/surfaces and splines along with weighted transfinite interpolation technique and by formulating new forcing function for the elliptic solver based on the minimization of a non-orthogonality functional. A two step grid adaptation procedure is developed by optimally blending adaptive weightings with weighted transfinite interpolation technique. Examples of 2D-3D grids are provided to illustrate the success of these methods.

Molecular modelling studies on the ORL1-receptor and ORL1-agonists

NASA Astrophysics Data System (ADS)

Bröer, Britta M.; Gurrath, Marion; Höltje, Hans-Dieter

2003-11-01

The ORL1 ( opioid receptor like 1)- receptor is a member of the family of rhodopsin-like G protein-coupled receptors (GPCR) and represents an interesting new therapeutical target since it is involved in a variety of biomedical important processes, such as anxiety, nociception, feeding, and memory. In order to shed light on the molecular basis of the interactions of the GPCR with its ligands, the receptor protein and a dataset of specific agonists were examined using molecular modelling methods. For that purpose, the conformational space of a very potent non-peptide ORL1-receptor agonist (Ro 64-6198) with a small number of rotatable bonds was analysed in order to derive a pharmacophoric arrangement. The conformational analyses yielded a conformation that served as template for the superposition of a set of related analogues. Structural superposition was achieved by employing the program FlexS. Using the experimental binding data and the superposition of the ligands, a 3D-QSAR analysis applying the GRID/GOLPE method was carried out. After the ligand-based modelling approach, a 3D model of the ORL1-receptor has been constructed using homology modelling methods based on the crystal structure of bovine rhodopsin. A representative structure of the model taken from molecular dynamics simulations was used for a manual docking procedure. Asp-130 and Thr-305 within the ORL1-receptor model served as important hydrophilic interaction partners. Furthermore, a hydrophobic cavity was identified stabilizing the agonists within their binding site. The manual docking results were supported using FlexX, which identified the same protein-ligand interaction points.

Grist : grid-based data mining for astronomy

NASA Technical Reports Server (NTRS)

Jacob, Joseph C.; Katz, Daniel S.; Miller, Craig D.; Walia, Harshpreet; Williams, Roy; Djorgovski, S. George; Graham, Matthew J.; Mahabal, Ashish; Babu, Jogesh; Berk, Daniel E. Vanden;

Organic light-emitting diodes using novel embedded al gird transparent electrodes

NASA Astrophysics Data System (ADS)

Peng, Cuiyun; Chen, Changbo; Guo, Kunping; Tian, Zhenghao; Zhu, Wenqing; Xu, Tao; Wei, Bin

2017-03-01

This work demonstrates a novel transparent electrode using embedded Al grids fabricated by a simple and cost-effective approach using photolithography and wet etching. The optical and electrical properties of Al grids versus grid geometry have been systematically investigated, it was found that Al grids exhibited a low sheet resistance of 70 Ω □-1 and a light transmission of 69% at 550 nm with advantages in terms of processing conditions and material cost as well as potential to large scale fabrication. Indium Tin Oxide-free green organic light-emitting diodes (OLED) based on Al grids transparent electrodes was demonstrated, yielding a power efficiency >15 lm W-1 and current efficiency >39 cd A-1 at a brightness of 2396 cd m-2. Furthermore, a reduced efficiency roll-off and higher brightness have been achieved compared with ITO-base device.

Grist: Grid-based Data Mining for Astronomy

NASA Astrophysics Data System (ADS)

Jacob, J. C.; Katz, D. S.; Miller, C. D.; Walia, H.; Williams, R. D.; Djorgovski, S. G.; Graham, M. J.; Mahabal, A. A.; Babu, G. J.; vanden Berk, D. E.; Nichol, R.

2005-12-01

The Grist project is developing a grid-technology based system as a research environment for astronomy with massive and complex datasets. This knowledge extraction system will consist of a library of distributed grid services controlled by a workflow system, compliant with standards emerging from the grid computing, web services, and virtual observatory communities. This new technology is being used to find high redshift quasars, study peculiar variable objects, search for transients in real time, and fit SDSS QSO spectra to measure black hole masses. Grist services are also a component of the ``hyperatlas'' project to serve high-resolution multi-wavelength imagery over the Internet. In support of these science and outreach objectives, the Grist framework will provide the enabling fabric to tie together distributed grid services in the areas of data access, federation, mining, subsetting, source extraction, image mosaicking, statistics, and visualization.

GRID3O- FAST GENERATION OF MULTILEVEL, THREE-DIMENSIONAL BOUNDARY-CONFORMING O-TYPE COMPUTATIONAL GRIDS

NASA Technical Reports Server (NTRS)

Dulikravich, D. S.

1994-01-01

A fast algorithm has been developed for accurately generating boundary-conforming, three-dimensional consecutively refined computational grids applicable to arbitrary wing-body and axial turbomachinery geometries. This algorithm has been incorporated into the GRID3O computer program. The method employed in GRID3O is based on using an analytic function to generate two-dimensional grids on a number of coaxial axisymmetric surfaces positioned between the centerbody and the outer radial boundary. These grids are of the O-type and are characterized by quasi-orthogonality, geometric periodicity, and an adequate resolution throughout the flow field. Because the built-in nonorthogonal coordinate stretching and shearing cause the grid lines leaving the blade or wing trailing-edge to end at downstream infinity, use of the generated grid simplifies the numerical treatment of three-dimensional trailing vortex sheets. The GRID3O program is written in FORTRAN IV for batch execution and has been implemented on an IBM 370 series computer with a central memory requirement of approximately 450K of 8 bit bytes. The GRID3O program was developed in 1981.

Moderate-resolution spectral standards from lambda 5600 to lambda 9000

NASA Technical Reports Server (NTRS)

Allen, Lori E.; Strom, Karen M.

1995-01-01

We present a grid of stellar classification spectra of moderate resolution (R approximately 1500) in the range lambda lambda 5600-9000 A, compiled from high signal-to noise spectra of 275 stars, most in the open clusters Praesepe and M67. The grid covers dwarfs from types B8 through M5, giants from G8 through M7, and subgiants from F5 through K0. We catalog atomic and molecular absorption features useful for stellar classification, and demonstrate the use of luminosity-sensitive features to distinguish between late-type dwarf and giant stars. The entire database is made available in digital format on anonymous ftp and through the World Wide Web.

Simulation of uniaxial deformation of hexagonal crystals (Mg, Be)

NASA Astrophysics Data System (ADS)

Vlasova, A. M.; Kesarev, A. G.

2017-12-01

Molecular dynamics (MD) simulations were performed for the nanocompression loading of nanocrystalline magnesium and beryllium modeled by an interatomic potential of the embedded atom method (EAM). It is shown that the main deformation modes are prismatic slip and twinning for magnesium, and only prismatic slip for beryllium. The formation of stable configurations of dislocation grids in magnesium and beryllium was observed. Dislocation networks are formed in the habit plane of the twin in a magnesium nanocrystall. Some dislocation reactions are suggested to explain the appearance of such networks. Shockley partial dislocations in a beryllium nanocrystall form grids in the slip plane. A strong anisotropy between slip systems was observed, which is in agreement with experimental data.

Applications of Lagrangian blending functions for grid generation around airplane geometries

NASA Technical Reports Server (NTRS)

Abolhassani, Jamshid S.; Sadrehaghighi, Ideen; Tiwari, Surendra N.; Smith, Robert E.

1990-01-01

A simple procedure has been developed and applied for the grid generation around an airplane geometry. This approach is based on a transfinite interpolation with Lagrangian interpolation for the blending functions. A monotonic rational quadratic spline interpolation has been employed for the grid distributions.

Grid Enabled Geospatial Catalogue Web Service

NASA Technical Reports Server (NTRS)

Chen, Ai-Jun; Di, Li-Ping; Wei, Ya-Xing; Liu, Yang; Bui, Yu-Qi; Hu, Chau-Min; Mehrotra, Piyush

2004-01-01

Geospatial Catalogue Web Service is a vital service for sharing and interoperating volumes of distributed heterogeneous geospatial resources, such as data, services, applications, and their replicas over the web. Based on the Grid technology and the Open Geospatial Consortium (0GC) s Catalogue Service - Web Information Model, this paper proposes a new information model for Geospatial Catalogue Web Service, named as GCWS which can securely provides Grid-based publishing, managing and querying geospatial data and services, and the transparent access to the replica data and related services under the Grid environment. This information model integrates the information model of the Grid Replica Location Service (RLS)/Monitoring & Discovery Service (MDS) with the information model of OGC Catalogue Service (CSW), and refers to the geospatial data metadata standards from IS0 19115, FGDC and NASA EOS Core System and service metadata standards from IS0 191 19 to extend itself for expressing geospatial resources. Using GCWS, any valid geospatial user, who belongs to an authorized Virtual Organization (VO), can securely publish and manage geospatial resources, especially query on-demand data in the virtual community and get back it through the data-related services which provide functions such as subsetting, reformatting, reprojection etc. This work facilitates the geospatial resources sharing and interoperating under the Grid environment, and implements geospatial resources Grid enabled and Grid technologies geospatial enabled. It 2!so makes researcher to focus on science, 2nd not cn issues with computing ability, data locztic, processir,g and management. GCWS also is a key component for workflow-based virtual geospatial data producing.

Spiking Neurons in a Hierarchical Self-Organizing Map Model Can Learn to Develop Spatial and Temporal Properties of Entorhinal Grid Cells and Hippocampal Place Cells

PubMed Central

Pilly, Praveen K.; Grossberg, Stephen

2013-01-01

Medial entorhinal grid cells and hippocampal place cells provide neural correlates of spatial representation in the brain. A place cell typically fires whenever an animal is present in one or more spatial regions, or places, of an environment. A grid cell typically fires in multiple spatial regions that form a regular hexagonal grid structure extending throughout the environment. Different grid and place cells prefer spatially offset regions, with their firing fields increasing in size along the dorsoventral axes of the medial entorhinal cortex and hippocampus. The spacing between neighboring fields for a grid cell also increases along the dorsoventral axis. This article presents a neural model whose spiking neurons operate in a hierarchy of self-organizing maps, each obeying the same laws. This spiking GridPlaceMap model simulates how grid cells and place cells may develop. It responds to realistic rat navigational trajectories by learning grid cells with hexagonal grid firing fields of multiple spatial scales and place cells with one or more firing fields that match neurophysiological data about these cells and their development in juvenile rats. The place cells represent much larger spaces than the grid cells, which enable them to support navigational behaviors. Both self-organizing maps amplify and learn to categorize the most frequent and energetic co-occurrences of their inputs. The current results build upon a previous rate-based model of grid and place cell learning, and thus illustrate a general method for converting rate-based adaptive neural models, without the loss of any of their analog properties, into models whose cells obey spiking dynamics. New properties of the spiking GridPlaceMap model include the appearance of theta band modulation. The spiking model also opens a path for implementation in brain-emulating nanochips comprised of networks of noisy spiking neurons with multiple-level adaptive weights for controlling autonomous adaptive robots capable of spatial navigation. PMID:23577130

Integrity Verification for SCADA Devices Using Bloom Filters and Deep Packet Inspection

DTIC Science & Technology

2014-03-27

prevent intrusions in smart grids [PK12]. Parthasarathy proposed an anomaly detection based IDS that takes into account system state. In his implementation...Security, 25(7):498–506, 10 2006. [LMV12] O. Linda, M. Manic, and T. Vollmer. Improving cyber-security of smart grid systems via anomaly detection and...6 2012. 114 [PK12] S. Parthasarathy and D. Kundur. Bloom filter based intrusion detection for smart grid SCADA. In Electrical & Computer Engineering

A Wireless Sensor System for Real-Time Measurement of Pressure Profiles at Lower Limb Protheses to Ensure Proper Fitting

DTIC Science & Technology

2011-10-01

been developed. The next step is to develop a the base technology into a grid like mapping sensor, construct the excitation and detection circuits...the project involves advancing the base technology into a grid -like mapping se nsor, constructing the excitation and detection circuits, modifying and...further. In conclusion, the screen printing and etching process allows for precise repeat able production of sensing elements for grid fabrication

Exploring Hamiltonian dielectric solvent molecular dynamics

NASA Astrophysics Data System (ADS)

Bauer, Sebastian; Tavan, Paul; Mathias, Gerald

2014-09-01

Hamiltonian dielectric solvent (HADES) is a recent method [7,25], which enables Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric continua. Sample simulations of an α-helical decapeptide with and without explicit solvent demonstrate the high efficiency of HADES-MD. Addressing the folding of this peptide by replica exchange MD we study the properties of HADES by comparing melting curves, secondary structure motifs and salt bridges with explicit solvent results. Despite the unoptimized ad hoc parametrization of HADES, calculated reaction field energies correlate well with numerical grid solutions of the dielectric Poisson equation.

A new Downscaling Approach for SMAP, SMOS and ASCAT by predicting sub-grid Soil Moisture Variability based on Soil Texture

NASA Astrophysics Data System (ADS)

Montzka, C.; Rötzer, K.; Bogena, H. R.; Vereecken, H.

2017-12-01

Improving the coarse spatial resolution of global soil moisture products from SMOS, SMAP and ASCAT is currently an up-to-date topic. Soil texture heterogeneity is known to be one of the main sources of soil moisture spatial variability. A method has been developed that predicts the soil moisture standard deviation as a function of the mean soil moisture based on soil texture information. It is a closed-form expression using stochastic analysis of 1D unsaturated gravitational flow in an infinitely long vertical profile based on the Mualem-van Genuchten model and first-order Taylor expansions. With the recent development of high resolution maps of basic soil properties such as soil texture and bulk density, relevant information to estimate soil moisture variability within a satellite product grid cell is available. Here, we predict for each SMOS, SMAP and ASCAT grid cell the sub-grid soil moisture variability based on the SoilGrids1km data set. We provide a look-up table that indicates the soil moisture standard deviation for any given soil moisture mean. The resulting data set provides important information for downscaling coarse soil moisture observations of the SMOS, SMAP and ASCAT missions. Downscaling SMAP data by a field capacity proxy indicates adequate accuracy of the sub-grid soil moisture patterns.

Operation of an InGrid based X-ray detector at the CAST experiment

NASA Astrophysics Data System (ADS)

Krieger, Christoph; Desch, Klaus; Kaminski, Jochen; Lupberger, Michael

2018-02-01

The CERN Axion Solar Telescope (CAST) is searching for axions and other particles which could be candidates for DarkMatter and even Dark Energy. These particles could be produced in the Sun and detected by a conversion into soft X-ray photons inside a strong magnetic field. In order to increase the sensitivity for physics beyond the Standard Model, detectors with a threshold below 1 keV as well as efficient background rejection methods are required to compensate for low energies and weak couplings resulting in very low detection rates. Those criteria are fulfilled by a detector utilizing the combination of a pixelized readout chip with an integrated Micromegas stage. These InGrid (Integrated Grid) devices can be build by photolithographic postprocessing techniques, resulting in a close to perfect match of grid and pixels facilitating the detection of single electrons on the chip surface. The high spatial resolution allows for energy determination by simple electron counting as well as for an event-shape based analysis as background rejection method. Tests at an X-ray generator revealed the energy threshold of an InGrid based X-ray detector to be well below the carbon Kα line at 277 eV. After the successful demonstration of the detectors key features, the detector was mounted at one of CAST's four detector stations behind an X-ray telescope in 2014. After several months of successful operation without any detector related interruptions, the InGrid based X-ray detector continues data taking at CAST in 2015. During operation at the experiment, background rates in the order of 10-5 keV-1 cm-2 s-1 have been achieved by application of a likelihood based method discriminating the non-photon background originating mostly from cosmic rays. For continued operation in 2016, an upgraded InGrid based detector is to be installed among other improvements including decoupling and sampling of the signal induced on the grid as well as a veto scintillator to further lower the observed background rates and improving sensitivity.

Solar activity and economic fundamentals: Evidence from 12 geographically disparate power grids

NASA Astrophysics Data System (ADS)

Forbes, Kevin F.; St. Cyr, O. C.

2008-10-01

This study uses local (ground-based) magnetometer data as a proxy for geomagnetically induced currents (GICs) to address whether there is a space weather/electricity market relationship in 12 geographically disparate power grids: Eirgrid, the power grid that serves the Republic of Ireland; Scottish and Southern Electricity, the power grid that served northern Scotland until April 2005; Scottish Power, the power grid that served southern Scotland until April 2005; the power grid that serves the Czech Republic; E.ON Netz, the transmission system operator in central Germany; the power grid in England and Wales; the power grid in New Zealand; the power grid that serves the vast proportion of the population in Australia; ISO New England, the power grid that serves New England; PJM, a power grid that over the sample period served all or parts of Delaware, Maryland, New Jersey, Ohio, Pennsylvania, Virginia, West Virginia, and the District of Columbia; NYISO, the power grid that serves New York State; and the power grid in the Netherlands. This study tests the hypothesis that GIC levels (proxied by the time variation of local magnetic field measurements (dH/dt)) and electricity grid conditions are related using Pearson's chi-squared statistic. The metrics of power grid conditions include measures of electricity market imbalances, energy losses, congestion costs, and actions by system operators to restore grid stability. The results of the analysis indicate that real-time market conditions in these power grids are statistically related with the GIC proxy.

Spatially Fractionated Radiation Induces Cytotoxicity and Changes in Gene Expression in Bystander and Radiation Adjacent Murine Carcinoma Cells

PubMed Central

Asur, Rajalakshmi S.; Sharma, Sunil; Chang, Ching-Wei; Penagaricano, Jose; Kommuru, Indira M.; Moros, Eduardo G.; Corry, Peter M.; Griffin, Robert J.

2012-01-01

Radiation-induced bystander effects have been extensively studied at low doses, since evidence of bystander induced cell killing and other effects on unirradiated cells were found to be predominant at doses up to 0.5 Gy. Therefore, few studies have examined bystander effects induced by exposure to higher doses of radiation, such as spatially fractionated radiation (GRID) treatment. In the present study, we evaluate the ability of GRID treatment to induce changes in GRID adjacent (bystander) regions, in two different murine carcinoma cell lines following exposure to a single irradiation dose of 10 Gy. Murine SCK mammary carcinoma cells and SCCVII squamous carcinoma cells were irradiated using a brass collimator to create a GRID pattern of nine circular fields 12 mm in diameter with a center-to-center distance of 18 mm. Similar to the typical clinical implementation of GRID, this is approximately a 50:50 ratio of direct and bystander exposure. We also performed experiments by irradiating separate cultures and transferring the medium to unirradiated bystander cultures. Clonogenic survival was evaluated in both cell lines to determine the occurrence of radiation-induced bystander effects. For the purpose of our study, we have defined bystander cells as GRID adjacent cells that received approximately 1 Gy scatter dose or unirradiated cells receiving conditioned medium from irradiated cells. We observed significant bystander killing of cells adjacent to the GRID irradiated regions compared to sham treated controls. We also observed bystander killing of SCK and SCCVII cells cultured in conditioned medium obtained from cells irradiated with 10 Gy. Therefore, our results confirm the occurrence of bystander effects following exposure to a high-dose of radiation and suggest that cell-to-cell contact is not required for these effects. In addition, the gene expression profile for DNA damage and cellular stress response signaling in SCCVII cells after GRID exposure was studied. The occurrence of GRID-induced bystander gene expression changes in significant numbers of DNA damage and cellular stress response signaling genes, providing molecular evidence for possible mechanisms of bystander cell killing. PMID:22559204

Application of green IT for physics data processing at INCDTIM

NASA Astrophysics Data System (ADS)

Farcas, Felix; Trusca, Radu; Albert, Stefan; Szabo, Izabella; Popeneciu, Gabriel

2012-02-01

Green IT is the next generation technology used in all datacenter around the world. Its benefit is of economic and financial interest. The new technologies are energy efficient, reduce cost and avoid potential disruptions to the existing infrastructure. The most important problem appears at the cooling systems which are the most important in the functionality of a datacenter. Green IT used in Grid Network will benefit the environment and is the next phase in computer infrastructure that will fundamentally change the way we think about and use computing power. At the National Institute for Research and Development of Isotopic and Molecular Technologies Cluj-Napoca (INCDTIM) we have implemented such kind of technology and its support helped us in processing multiple data in different domains, which brought INCDTIM on the major Grid domain with the RO-14-ITIM Grid site. In this paper we present benefits that the new technology brought us and the result obtained in the last year after the implementation of the new green technology.

INFLUENCE OF MASS ON DISPLACEMENT THRESHOLD

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

Setyawan, Wahyu; Selby, A.; Nandipati, Giridhar

2014-12-30

Molecular dynamics simulations are performed to investigate the effect of mass on displacement threshold energy in Cr, Mo, Fe and W. For each interatomic potential, the mass of the atoms is varied among those metals for a total of 16 combinations. The average threshold energy over all crystal directions is calculated within the irreducible crystal directions using appropriate weighting factors. The weighting factors account for the different number of equivalent directions among the grid points and the different solid angle coverage of each grid point. The grid points are constructed with a Miller index increment of 1/24 for a totalmore » of 325 points. For each direction, 10 simulations each with a different primary-knock-on atom are performed. The results show that for each interatomic potential, the average threshold energy is insensitive to the mass; i.e., the values are the same within the standard error. In the future, the effect of mass on high-energy cascades for a given interatomic potential will be investigated.« less

Analysis of Franck-Condon factors for CO+ molecule using the Fourier Grid Hamiltonian method

NASA Astrophysics Data System (ADS)

Syiemiong, Arnestar; Swer, Shailes; Jha, Ashok Kumar; Saxena, Atul

2018-04-01

Franck-Condon factors (FCFs) are important parameters and it plays a very important role in determining the intensities of the vibrational bands in electronic transitions. In this paper, we illustrate the Fourier Grid Hamiltonian (FGH) method, a relatively simple method to calculate the FCFs. The FGH is a method used for calculating the vibrational eigenvalues and eigenfunctions of bound electronic states of diatomic molecules. The obtained vibrational wave functions for the ground and the excited states are used to calculate the vibrational overlap integral and then the FCFs. In this computation, we used the Morse potential and Bi-Exponential potential model for constructing and diagonalizing the molecular Hamiltonians. The effects of the change in equilibrium internuclear distance (xe), dissociation energy (De), and the nature of the excited state electronic energy curve on the FCFs have been determined. Here we present our work for the qualitative analysis of Franck-Condon Factorsusing this Fourier Grid Hamiltonian Method.

Fabrication and Vibration Results of 30-cm Pyrolytic Graphite Ion Optics

NASA Technical Reports Server (NTRS)

DePano, Michael K.; Hart, Stephen L.; Hanna, Andrew A.; Schneider, Analyn C.

2004-01-01

Boeing Electron Dynamic Devices, Inc. is currently developing pyrolytic graphite (PG) grids designed to operate on 30-cm NSTAR-type thrusters for the Carbon Based Ion Optics (CBIO) program. The PG technology effort of the CBIO program aims to research PG as a flightworthy material for use in dished ion optics by designing, fabricating, and performance testing 30-cm PG grids. As such, PG grid fabrication results will be discussed as will PG design considerations and how they must differ from the NSTAR molybdenum grid design. Surface characteristics and surface processing of PG will be explored relative to effects on voltage breakdown. Part of the CBIO program objectives is to understand the erosion of PG due to Xenon ion bombardment. Discussion of PG and CC sputter yields will be presented relative to molybdenum. These sputter yields will be utilized in the life modeling of carbon-based grids. Finally, vibration results of 30-cm PG grids will be presented and compared to a first-order model generated at Boeing EDD. Performance testing results of the PG grids will not be discussed in this paper as it has yet to be completed.

The Anatomy of a Grid portal

NASA Astrophysics Data System (ADS)

Licari, Daniele; Calzolari, Federico

2011-12-01

In this paper we introduce a new way to deal with Grid portals referring to our implementation. L-GRID is a light portal to access the EGEE/EGI Grid infrastructure via Web, allowing users to submit their jobs from a common Web browser in a few minutes, without any knowledge about the Grid infrastructure. It provides the control over the complete lifecycle of a Grid Job, from its submission and status monitoring, to the output retrieval. The system, implemented as client-server architecture, is based on the Globus Grid middleware. The client side application is based on a java applet; the server relies on a Globus User Interface. There is no need of user registration on the server side, and the user needs only his own X.509 personal certificate. The system is user-friendly, secure (it uses SSL protocol, mechanism for dynamic delegation and identity creation in public key infrastructures), highly customizable, open source, and easy to install. The X.509 personal certificate does not get out from the local machine. It allows to reduce the time spent for the job submission, granting at the same time a higher efficiency and a better security level in proxy delegation and management.

Development of a gridded meteorological dataset over Java island, Indonesia 1985–2014

PubMed Central

Yanto; Livneh, Ben; Rajagopalan, Balaji

2017-01-01

We describe a gridded daily meteorology dataset consisting of precipitation, minimum and maximum temperature over Java Island, Indonesia at 0.125°×0.125° (~14 km) resolution spanning 30 years from 1985–2014. Importantly, this data set represents a marked improvement from existing gridded data sets over Java with higher spatial resolution, derived exclusively from ground-based observations unlike existing satellite or reanalysis-based products. Gap-infilling and gridding were performed via the Inverse Distance Weighting (IDW) interpolation method (radius, r, of 25 km and power of influence, α, of 3 as optimal parameters) restricted to only those stations including at least 3,650 days (~10 years) of valid data. We employed MSWEP and CHIRPS rainfall products in the cross-validation. It shows that the gridded rainfall presented here produces the most reasonable performance. Visual inspection reveals an increasing performance of gridded precipitation from grid, watershed to island scale. The data set, stored in a network common data form (NetCDF), is intended to support watershed-scale and island-scale studies of short-term and long-term climate, hydrology and ecology. PMID:28534871

The Construction of an Ontology-Based Ubiquitous Learning Grid

ERIC Educational Resources Information Center

Liao, Ching-Jung; Chou, Chien-Chih; Yang, Jin-Tan David

2009-01-01

The purpose of this study is to incorporate adaptive ontology into ubiquitous learning grid to achieve seamless learning environment. Ubiquitous learning grid uses ubiquitous computing environment to infer and determine the most adaptive learning contents and procedures in anytime, any place and with any device. To achieve the goal, an…

Fast Grid Frequency Support from Distributed Inverter-Based Resources

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

Hoke, Anderson F

This presentation summarizes power hardware-in-the-loop testing performed to evaluate the ability of distributed inverter-coupled generation to support grid frequency on the fastest time scales. The research found that distributed PV inverters and other DERs can effectively support the grid on sub-second time scales.

GMLC Hawaii Regional Partnership: Distributed Inverter-Based Grid Frequency Support

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

Nelson, Austin; Hoke, Andy

This presentation is part of a panel session at the IEEE ISGT conference on Grid Modernization Initiative projects. This segment of the panel session provides a brief overview of a Hawaii Regional Partnership project focusing grid frequency support from distributed resources on the fastest time scales.

Development of an information platform for new grid users in the biomedical field.

PubMed

Skrowny, Daniela; Dickmann, Frank; Löhnhardt, Benjamin; Knoch, Tobias A; Sax, Ulrich

2010-01-01

Bringing new users into grids is a top priority for all grid initiatives and one of the most challenging tasks. Especially in life sciences it is essential to have a certain amount of users to establish a critical mass for a sustainable grid and give feedback back to the technological middleware layer. Based on the presumable lack of grid IT knowledge it is notably more arduous to satisfy user demands although here the requirements are especially demanding. Therefore, the development of an information- and learning platform could support the efforts of grid experts to guide new users. By providing a platform about grid technology and their feasibilities for users of the community of biomedicine potential, users could be supported using the high potential of their discipline.

Wide-area, real-time monitoring and visualization system

DOEpatents

Budhraja, Vikram S.; Dyer, James D.; Martinez Morales, Carlos A.

2013-03-19

A real-time performance monitoring system for monitoring an electric power grid. The electric power grid has a plurality of grid portions, each grid portion corresponding to one of a plurality of control areas. The real-time performance monitoring system includes a monitor computer for monitoring at least one of reliability metrics, generation metrics, transmission metrics, suppliers metrics, grid infrastructure security metrics, and markets metrics for the electric power grid. The data for metrics being monitored by the monitor computer are stored in a data base, and a visualization of the metrics is displayed on at least one display computer having a monitor. The at least one display computer in one said control area enables an operator to monitor the grid portion corresponding to a different said control area.

Wide-area, real-time monitoring and visualization system

DOEpatents

Budhraja, Vikram S [Los Angeles, CA; Dyer, James D [La Mirada, CA; Martinez Morales, Carlos A [Upland, CA

2011-11-15

A real-time performance monitoring system for monitoring an electric power grid. The electric power grid has a plurality of grid portions, each grid portion corresponding to one of a plurality of control areas. The real-time performance monitoring system includes a monitor computer for monitoring at least one of reliability metrics, generation metrics, transmission metrics, suppliers metrics, grid infrastructure security metrics, and markets metrics for the electric power grid. The data for metrics being monitored by the monitor computer are stored in a data base, and a visualization of the metrics is displayed on at least one display computer having a monitor. The at least one display computer in one said control area enables an operator to monitor the grid portion corresponding to a different said control area.

Real-time performance monitoring and management system

DOEpatents

Budhraja, Vikram S [Los Angeles, CA; Dyer, James D [La Mirada, CA; Martinez Morales, Carlos A [Upland, CA

2007-06-19

A real-time performance monitoring system for monitoring an electric power grid. The electric power grid has a plurality of grid portions, each grid portion corresponding to one of a plurality of control areas. The real-time performance monitoring system includes a monitor computer for monitoring at least one of reliability metrics, generation metrics, transmission metrics, suppliers metrics, grid infrastructure security metrics, and markets metrics for the electric power grid. The data for metrics being monitored by the monitor computer are stored in a data base, and a visualization of the metrics is displayed on at least one display computer having a monitor. The at least one display computer in one said control area enables an operator to monitor the grid portion corresponding to a different said control area.

A Grid Infrastructure for Supporting Space-based Science Operations

NASA Technical Reports Server (NTRS)

Bradford, Robert N.; Redman, Sandra H.; McNair, Ann R. (Technical Monitor)

2002-01-01

Emerging technologies for computational grid infrastructures have the potential for revolutionizing the way computers are used in all aspects of our lives. Computational grids are currently being implemented to provide a large-scale, dynamic, and secure research and engineering environments based on standards and next-generation reusable software, enabling greater science and engineering productivity through shared resources and distributed computing for less cost than traditional architectures. Combined with the emerging technologies of high-performance networks, grids provide researchers, scientists and engineers the first real opportunity for an effective distributed collaborative environment with access to resources such as computational and storage systems, instruments, and software tools and services for the most computationally challenging applications.

An Advanced User Interface Approach for Complex Parameter Study Process Specification in the Information Power Grid

NASA Technical Reports Server (NTRS)

Yarrow, Maurice; McCann, Karen M.; Biswas, Rupak; VanderWijngaart, Rob; Yan, Jerry C. (Technical Monitor)

2000-01-01

The creation of parameter study suites has recently become a more challenging problem as the parameter studies have now become multi-tiered and the computational environment has become a supercomputer grid. The parameter spaces are vast, the individual problem sizes are getting larger, and researchers are now seeking to combine several successive stages of parameterization and computation. Simultaneously, grid-based computing offers great resource opportunity but at the expense of great difficulty of use. We present an approach to this problem which stresses intuitive visual design tools for parameter study creation and complex process specification, and also offers programming-free access to grid-based supercomputer resources and process automation.

A data grid for imaging-based clinical trials

NASA Astrophysics Data System (ADS)

Zhou, Zheng; Chao, Sander S.; Lee, Jasper; Liu, Brent; Documet, Jorge; Huang, H. K.

2007-03-01

Clinical trials play a crucial role in testing new drugs or devices in modern medicine. Medical imaging has also become an important tool in clinical trials because images provide a unique and fast diagnosis with visual observation and quantitative assessment. A typical imaging-based clinical trial consists of: 1) A well-defined rigorous clinical trial protocol, 2) a radiology core that has a quality control mechanism, a biostatistics component, and a server for storing and distributing data and analysis results; and 3) many field sites that generate and send image studies to the radiology core. As the number of clinical trials increases, it becomes a challenge for a radiology core servicing multiple trials to have a server robust enough to administrate and quickly distribute information to participating radiologists/clinicians worldwide. The Data Grid can satisfy the aforementioned requirements of imaging based clinical trials. In this paper, we present a Data Grid architecture for imaging-based clinical trials. A Data Grid prototype has been implemented in the Image Processing and Informatics (IPI) Laboratory at the University of Southern California to test and evaluate performance in storing trial images and analysis results for a clinical trial. The implementation methodology and evaluation protocol of the Data Grid are presented.

e-Science and its implications.

PubMed

Hey, Tony; Trefethen, Anne

2003-08-15

After a definition of e-science and the Grid, the paper begins with an overview of the technological context of Grid developments. NASA's Information Power Grid is described as an early example of a 'prototype production Grid'. The discussion of e-science and the Grid is then set in the context of the UK e-Science Programme and is illustrated with reference to some UK e-science projects in science, engineering and medicine. The Open Standards approach to Grid middleware adopted by the community in the Global Grid Forum is described and compared with community-based standardization processes used for the Internet, MPI, Linux and the Web. Some implications of the imminent data deluge that will arise from the new generation of e-science experiments in terms of archiving and curation are then considered. The paper concludes with remarks about social and technological issues posed by Grid-enabled 'collaboratories' in both scientific and commercial contexts.

Research on LLCL Filtering Grid - Connected inverter under the Control of PFI

NASA Astrophysics Data System (ADS)

Li, Ren-qing; Zong, Ke-yong; Wang, Yan-ping; Li, Yang; Zhang, Jing

2018-03-01

This passage puts forward a kind of LLCL inverter which is based on the proportional feedback integral(PFI) control so as so satisfy the request of the grid-current outputed by the renewable energy generation system. The passage builds the topological graph of grid-connected inverter and makes an analysis of principle of linear superposition aims to reveal the essence of the problem of steady-state error that exists in proportional integral control. We use LLCL filter and the method of passive damping to solve the problem of resonant peak. We make simulation of the grid system with the software named MATLAB/Simulink. The result shows that the grid current enters steady state quickly and in the same time, which has the identical phase and frequency of grid-voltage. The harmonic content in grid current satisfies the request of grid standard.

Discrete Adjoint-Based Design Optimization of Unsteady Turbulent Flows on Dynamic Unstructured Grids

NASA Technical Reports Server (NTRS)

Nielsen, Eric J.; Diskin, Boris; Yamaleev, Nail K.

2009-01-01

An adjoint-based methodology for design optimization of unsteady turbulent flows on dynamic unstructured grids is described. The implementation relies on an existing unsteady three-dimensional unstructured grid solver capable of dynamic mesh simulations and discrete adjoint capabilities previously developed for steady flows. The discrete equations for the primal and adjoint systems are presented for the backward-difference family of time-integration schemes on both static and dynamic grids. The consistency of sensitivity derivatives is established via comparisons with complex-variable computations. The current work is believed to be the first verified implementation of an adjoint-based optimization methodology for the true time-dependent formulation of the Navier-Stokes equations in a practical computational code. Large-scale shape optimizations are demonstrated for turbulent flows over a tiltrotor geometry and a simulated aeroelastic motion of a fighter jet.

Efficient parallel seismic simulations including topography and 3-D material heterogeneities on locally refined composite grids

NASA Astrophysics Data System (ADS)

Petersson, Anders; Rodgers, Arthur

2010-05-01

The finite difference method on a uniform Cartesian grid is a highly efficient and easy to implement technique for solving the elastic wave equation in seismic applications. However, the spacing in a uniform Cartesian grid is fixed throughout the computational domain, whereas the resolution requirements in realistic seismic simulations usually are higher near the surface than at depth. This can be seen from the well-known formula h ≤ L-P which relates the grid spacing h to the wave length L, and the required number of grid points per wavelength P for obtaining an accurate solution. The compressional and shear wave lengths in the earth generally increase with depth and are often a factor of ten larger below the Moho discontinuity (at about 30 km depth), than in sedimentary basins near the surface. A uniform grid must have a grid spacing based on the small wave lengths near the surface, which results in over-resolving the solution at depth. As a result, the number of points in a uniform grid is unnecessarily large. In the wave propagation project (WPP) code, we address the over-resolution-at-depth issue by generalizing our previously developed single grid finite difference scheme to work on a composite grid consisting of a set of structured rectangular grids of different spacings, with hanging nodes on the grid refinement interfaces. The computational domain in a regional seismic simulation often extends to depth 40-50 km. Hence, using a refinement ratio of two, we need about three grid refinements from the bottom of the computational domain to the surface, to keep the local grid size in approximate parity with the local wave lengths. The challenge of the composite grid approach is to find a stable and accurate method for coupling the solution across the grid refinement interface. Of particular importance is the treatment of the solution at the hanging nodes, i.e., the fine grid points which are located in between coarse grid points. WPP implements a new, energy conserving, coupling procedure for the elastic wave equation at grid refinement interfaces. When used together with our single grid finite difference scheme, it results in a method which is provably stable, without artificial dissipation, for arbitrary heterogeneous isotropic elastic materials. The new coupling procedure is based on satisfying the summation-by-parts principle across refinement interfaces. From a practical standpoint, an important advantage of the proposed method is the absence of tunable numerical parameters, which seldom are appreciated by application experts. In WPP, the composite grid discretization is combined with a curvilinear grid approach that enables accurate modeling of free surfaces on realistic (non-planar) topography. The overall method satisfies the summation-by-parts principle and is stable under a CFL time step restriction. A feature of great practical importance is that WPP automatically generates the composite grid based on the user provided topography and the depths of the grid refinement interfaces. The WPP code has been verified extensively, for example using the method of manufactured solutions, by solving Lamb's problem, by solving various layer over half- space problems and comparing to semi-analytic (FK) results, and by simulating scenario earthquakes where results from other seismic simulation codes are available. WPP has also been validated against seismographic recordings of moderate earthquakes. WPP performs well on large parallel computers and has been run on up to 32,768 processors using about 26 Billion grid points (78 Billion DOF) and 41,000 time steps. WPP is an open source code that is available under the Gnu general public license.

Scalability of grid- and subbasin-based land surface modeling approaches for hydrologic simulations

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

Tesfa, Teklu K.; Ruby Leung, L.; Huang, Maoyi

2014-03-27

This paper investigates the relative merits of grid- and subbasin-based land surface modeling approaches for hydrologic simulations, with a focus on their scalability (i.e., abilities to perform consistently across a range of spatial resolutions) in simulating runoff generation. Simulations produced by the grid- and subbasin-based configurations of the Community Land Model (CLM) are compared at four spatial resolutions (0.125o, 0.25o, 0.5o and 1o) over the topographically diverse region of the U.S. Pacific Northwest. Using the 0.125o resolution simulation as the “reference”, statistical skill metrics are calculated and compared across simulations at 0.25o, 0.5o and 1o spatial resolutions of each modelingmore » approach at basin and topographic region levels. Results suggest significant scalability advantage for the subbasin-based approach compared to the grid-based approach for runoff generation. Basin level annual average relative errors of surface runoff at 0.25o, 0.5o, and 1o compared to 0.125o are 3%, 4%, and 6% for the subbasin-based configuration and 4%, 7%, and 11% for the grid-based configuration, respectively. The scalability advantages of the subbasin-based approach are more pronounced during winter/spring and over mountainous regions. The source of runoff scalability is found to be related to the scalability of major meteorological and land surface parameters of runoff generation. More specifically, the subbasin-based approach is more consistent across spatial scales than the grid-based approach in snowfall/rainfall partitioning, which is related to air temperature and surface elevation. Scalability of a topographic parameter used in the runoff parameterization also contributes to improved scalability of the rain driven saturated surface runoff component, particularly during winter. Hence this study demonstrates the importance of spatial structure for multi-scale modeling of hydrological processes, with implications to surface heat fluxes in coupled land-atmosphere modeling.« less

Intelligent automated surface grid generation

NASA Technical Reports Server (NTRS)

Yao, Ke-Thia; Gelsey, Andrew

1995-01-01

The goal of our research is to produce a flexible, general grid generator for automated use by other programs, such as numerical optimizers. The current trend in the gridding field is toward interactive gridding. Interactive gridding more readily taps into the spatial reasoning abilities of the human user through the use of a graphical interface with a mouse. However, a sometimes fruitful approach to generating new designs is to apply an optimizer with shape modification operators to improve an initial design. In order for this approach to be useful, the optimizer must be able to automatically grid and evaluate the candidate designs. This paper describes and intelligent gridder that is capable of analyzing the topology of the spatial domain and predicting approximate physical behaviors based on the geometry of the spatial domain to automatically generate grids for computational fluid dynamics simulators. Typically gridding programs are given a partitioning of the spatial domain to assist the gridder. Our gridder is capable of performing this partitioning. This enables the gridder to automatically grid spatial domains of wide range of configurations.

CFD in the 1980's from one point of view

NASA Technical Reports Server (NTRS)

Lomax, Harvard

1991-01-01

The present interpretive treatment of the development history of CFD in the 1980s gives attention to advancements in such algorithmic techniques as flux Jacobian-based upwind differencing, total variation-diminishing and essentially nonoscillatory schemes, multigrid methods, unstructured grids, and nonrectangular structured grids. At the same time, computational turbulence research gave attention to turbulence modeling on the bases of increasingly powerful supercomputers and meticulously constructed databases. The major future developments in CFD will encompass such capabilities as structured and unstructured three-dimensional grids.

Advances in Distance-Based Hole Cuts on Overset Grids

NASA Technical Reports Server (NTRS)

Chan, William M.; Pandya, Shishir A.

2015-01-01

An automatic and efficient method to determine appropriate hole cuts based on distances to the wall and donor stencil maps for overset grids is presented. A new robust procedure is developed to create a closed surface triangulation representation of each geometric component for accurate determination of the minimum hole. Hole boundaries are then displaced away from the tight grid-spacing regions near solid walls to allow grid overlap to occur away from the walls where cell sizes from neighboring grids are more comparable. The placement of hole boundaries is efficiently determined using a mid-distance rule and Cartesian maps of potential valid donor stencils with minimal user input. Application of this procedure typically results in a spatially-variable offset of the hole boundaries from the minimum hole with only a small number of orphan points remaining. Test cases on complex configurations are presented to demonstrate the new scheme.

Market-Based Indian Grid Integration Study Options: Preprint

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

Stoltenberg, B.; Clark, K.; Negi, S. K.

2012-03-01

The Indian state of Gujarat is forecasting solar and wind generation expansion from 16% to 32% of installed generation capacity by 2015. Some states in India are already experiencing heavy wind power curtailment. Understanding how to integrate variable generation (VG) into the grid is of great interest to local transmission companies and India's Ministry of New and Renewable Energy. This paper describes the nature of a market-based integration study and how this approach, while new to Indian grid operation and planning, is necessary to understand how to operate and expand the grid to best accommodate the expansion of VG. Second,more » it discusses options in defining a study's scope, such as data granularity, generation modeling, and geographic scope. The paper also explores how Gujarat's method of grid operation and current system reliability will affect how an integration study can be performed.« less

A dynamic vulnerability evaluation model to smart grid for the emergency response

NASA Astrophysics Data System (ADS)

Yu, Zhen; Wu, Xiaowei; Fang, Diange

2018-01-01

Smart grid shows more significant vulnerability to natural disasters and external destroy. According to the influence characteristics of important facilities suffered from typical kinds of natural disaster and external destroy, this paper built a vulnerability evaluation index system of important facilities in smart grid based on eight typical natural disasters, including three levels of static and dynamic indicators, totally forty indicators. Then a smart grid vulnerability evaluation method was proposed based on the index system, including determining the value range of each index, classifying the evaluation grade standard and giving the evaluation process and integrated index calculation rules. Using the proposed evaluation model, it can identify the most vulnerable parts of smart grid, and then help adopting targeted emergency response measures, developing emergency plans and increasing its capacity of disaster prevention and mitigation, which guarantee its safe and stable operation.

Domain Decomposition By the Advancing-Partition Method

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.

2008-01-01

A new method of domain decomposition has been developed for generating unstructured grids in subdomains either sequentially or using multiple computers in parallel. Domain decomposition is a crucial and challenging step for parallel grid generation. Prior methods are generally based on auxiliary, complex, and computationally intensive operations for defining partition interfaces and usually produce grids of lower quality than those generated in single domains. The new technique, referred to as "Advancing Partition," is based on the Advancing-Front method, which partitions a domain as part of the volume mesh generation in a consistent and "natural" way. The benefits of this approach are: 1) the process of domain decomposition is highly automated, 2) partitioning of domain does not compromise the quality of the generated grids, and 3) the computational overhead for domain decomposition is minimal. The new method has been implemented in NASA's unstructured grid generation code VGRID.

Research on Grid Size Suitability of Gridded Population Distribution in Urban Area: A Case Study in Urban Area of Xuanzhou District, China.

PubMed

Dong, Nan; Yang, Xiaohuan; Cai, Hongyan; Xu, Fengjiao

2017-01-01

The research on the grid size suitability is important to provide improvement in accuracies of gridded population distribution. It contributes to reveal the actual spatial distribution of population. However, currently little research has been done in this area. Many well-modeled gridded population dataset are basically built at a single grid scale. If the grid cell size is not appropriate, it will result in spatial information loss or data redundancy. Therefore, in order to capture the desired spatial variation of population within the area of interest, it is necessary to conduct research on grid size suitability. This study summarized three expressed levels to analyze grid size suitability, which include location expressed level, numeric information expressed level, and spatial relationship expressed level. This study elaborated the reasons for choosing the five indexes to explore expression suitability. These five indexes are consistency measure, shape index rate, standard deviation of population density, patches diversity index, and the average local variance. The suitable grid size was determined by constructing grid size-indicator value curves and suitable grid size scheme. Results revealed that the three expressed levels on 10m grid scale are satisfying. And the population distribution raster data with 10m grid size provide excellent accuracy without loss. The 10m grid size is recommended as the appropriate scale for generating a high-quality gridded population distribution in our study area. Based on this preliminary study, it indicates the five indexes are coordinated with each other and reasonable and effective to assess grid size suitability. We also suggest choosing these five indexes in three perspectives of expressed level to carry out the research on grid size suitability of gridded population distribution.

Research on Grid Size Suitability of Gridded Population Distribution in Urban Area: A Case Study in Urban Area of Xuanzhou District, China

PubMed Central

Dong, Nan; Yang, Xiaohuan; Cai, Hongyan; Xu, Fengjiao

2017-01-01

The research on the grid size suitability is important to provide improvement in accuracies of gridded population distribution. It contributes to reveal the actual spatial distribution of population. However, currently little research has been done in this area. Many well-modeled gridded population dataset are basically built at a single grid scale. If the grid cell size is not appropriate, it will result in spatial information loss or data redundancy. Therefore, in order to capture the desired spatial variation of population within the area of interest, it is necessary to conduct research on grid size suitability. This study summarized three expressed levels to analyze grid size suitability, which include location expressed level, numeric information expressed level, and spatial relationship expressed level. This study elaborated the reasons for choosing the five indexes to explore expression suitability. These five indexes are consistency measure, shape index rate, standard deviation of population density, patches diversity index, and the average local variance. The suitable grid size was determined by constructing grid size-indicator value curves and suitable grid size scheme. Results revealed that the three expressed levels on 10m grid scale are satisfying. And the population distribution raster data with 10m grid size provide excellent accuracy without loss. The 10m grid size is recommended as the appropriate scale for generating a high-quality gridded population distribution in our study area. Based on this preliminary study, it indicates the five indexes are coordinated with each other and reasonable and effective to assess grid size suitability. We also suggest choosing these five indexes in three perspectives of expressed level to carry out the research on grid size suitability of gridded population distribution. PMID:28122050

A Cosmic Dust Sensor Based on an Array of Grid Electrodes

NASA Astrophysics Data System (ADS)

Li, Y. W.; Bugiel, S.; Strack, H.; Srama, R.

2014-04-01

We described a low mass and high sensitivity cosmic dust trajectory sensor using a array of grid segments[1]. the sensor determines the particle velocity vector and the particle mass. An impact target is used for the detection of the impact plasma of high speed particles like interplanetary dust grains or high speed ejecta. Slower particles are measured by three planes of grid electrodes using charge induction. In contrast to conventional Dust Trajectory Sensor based on wire electrodes, grid electrodes a robust and sensitive design with a trajectory resolution of a few degree. Coulomb simulation and laboratory tests were performed in order to verify the instrument design. The signal shapes are used to derive the particle plane intersection points and to derive the exact particle trajectory. The accuracy of the instrument for the incident angle depends on the particle charge, the position of the intersection point and the signal-to-noise of the charge sensitive amplifier (CSA). There are some advantages of this grid-electrodes based design with respect to conventional trajectory sensor using individual wire electrodes: the grid segment electrodes show higher amplitudes (close to 100%induced charge) and the overall number of measurement channels can be reduced. This allows a compact instrument with low power and mass requirements.

Model Predictive Control of A Matrix-Converter Based Solid State Transformer for Utility Grid Interaction

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

Xue, Yaosuo

The matrix converter solid state transformer (MC-SST), formed from the back-to-back connection of two three-to-single-phase matrix converters, is studied for use in the interconnection of two ac grids. The matrix converter topology provides a light weight and low volume single-stage bidirectional ac-ac power conversion without the need for a dc link. Thus, the lifetime limitations of dc-bus storage capacitors are avoided. However, space vector modulation of this type of MC-SST requires to compute vectors for each of the two MCs, which must be carefully coordinated to avoid commutation failure. An additional controller is also required to control power exchange betweenmore » the two ac grids. In this paper, model predictive control (MPC) is proposed for an MC-SST connecting two different ac power grids. The proposed MPC predicts the circuit variables based on the discrete model of MC-SST system and the cost function is formulated so that the optimal switch vector for the next sample period is selected, thereby generating the required grid currents for the SST. Simulation and experimental studies are carried out to demonstrate the effectiveness and simplicity of the proposed MPC for such MC-SST-based grid interfacing systems.« less

XML-based data model and architecture for a knowledge-based grid-enabled problem-solving environment for high-throughput biological imaging.

PubMed

Ahmed, Wamiq M; Lenz, Dominik; Liu, Jia; Paul Robinson, J; Ghafoor, Arif

2008-03-01

High-throughput biological imaging uses automated imaging devices to collect a large number of microscopic images for analysis of biological systems and validation of scientific hypotheses. Efficient manipulation of these datasets for knowledge discovery requires high-performance computational resources, efficient storage, and automated tools for extracting and sharing such knowledge among different research sites. Newly emerging grid technologies provide powerful means for exploiting the full potential of these imaging techniques. Efficient utilization of grid resources requires the development of knowledge-based tools and services that combine domain knowledge with analysis algorithms. In this paper, we first investigate how grid infrastructure can facilitate high-throughput biological imaging research, and present an architecture for providing knowledge-based grid services for this field. We identify two levels of knowledge-based services. The first level provides tools for extracting spatiotemporal knowledge from image sets and the second level provides high-level knowledge management and reasoning services. We then present cellular imaging markup language, an extensible markup language-based language for modeling of biological images and representation of spatiotemporal knowledge. This scheme can be used for spatiotemporal event composition, matching, and automated knowledge extraction and representation for large biological imaging datasets. We demonstrate the expressive power of this formalism by means of different examples and extensive experimental results.

Adaptive grid generation in a patient-specific cerebral aneurysm

NASA Astrophysics Data System (ADS)

Hodis, Simona; Kallmes, David F.; Dragomir-Daescu, Dan

2013-11-01

Adapting grid density to flow behavior provides the advantage of increasing solution accuracy while decreasing the number of grid elements in the simulation domain, therefore reducing the computational time. One method for grid adaptation requires successive refinement of grid density based on observed solution behavior until the numerical errors between successive grids are negligible. However, such an approach is time consuming and it is often neglected by the researchers. We present a technique to calculate the grid size distribution of an adaptive grid for computational fluid dynamics (CFD) simulations in a complex cerebral aneurysm geometry based on the kinematic curvature and torsion calculated from the velocity field. The relationship between the kinematic characteristics of the flow and the element size of the adaptive grid leads to a mathematical equation to calculate the grid size in different regions of the flow. The adaptive grid density is obtained such that it captures the more complex details of the flow with locally smaller grid size, while less complex flow characteristics are calculated on locally larger grid size. The current study shows that kinematic curvature and torsion calculated from the velocity field in a cerebral aneurysm can be used to find the locations of complex flow where the computational grid needs to be refined in order to obtain an accurate solution. We found that the complexity of the flow can be adequately described by velocity and vorticity and the angle between the two vectors. For example, inside the aneurysm bleb, at the bifurcation, and at the major arterial turns the element size in the lumen needs to be less than 10% of the artery radius, while at the boundary layer, the element size should be smaller than 1% of the artery radius, for accurate results within a 0.5% relative approximation error. This technique of quantifying flow complexity and adaptive remeshing has the potential to improve results accuracy and reduce computational time for patient-specific hemodynamics simulations, which are used to help assess the likelihood of aneurysm rupture using CFD calculated flow patterns.

Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

2015-03-01

Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 103-105 molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

Scalable Molecular Dynamics with NAMD

PubMed Central

Phillips, James C.; Braun, Rosemary; Wang, Wei; Gumbart, James; Tajkhorshid, Emad; Villa, Elizabeth; Chipot, Christophe; Skeel, Robert D.; Kalé, Laxmikant; Schulten, Klaus

2008-01-01

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on low-cost commodity clusters, and also runs on individual desktop and laptop computers. NAMD works with AMBER and CHARMM potential functions, parameters, and file formats. This paper, directed to novices as well as experts, first introduces concepts and methods used in the NAMD program, describing the classical molecular dynamics force field, equations of motion, and integration methods along with the efficient electrostatics evaluation algorithms employed and temperature and pressure controls used. Features for steering the simulation across barriers and for calculating both alchemical and conformational free energy differences are presented. The motivations for and a roadmap to the internal design of NAMD, implemented in C++ and based on Charm++ parallel objects, are outlined. The factors affecting the serial and parallel performance of a simulation are discussed. Next, typical NAMD use is illustrated with representative applications to a small, a medium, and a large biomolecular system, highlighting particular features of NAMD, e.g., the Tcl scripting language. Finally, the paper provides a list of the key features of NAMD and discusses the benefits of combining NAMD with the molecular graphics/sequence analysis software VMD and the grid computing/collaboratory software BioCoRE. NAMD is distributed free of charge with source code at www.ks.uiuc.edu. PMID:16222654

Efficient Gradient-Based Shape Optimization Methodology Using Inviscid/Viscous CFD

NASA Technical Reports Server (NTRS)

Baysal, Oktay

1997-01-01

The formerly developed preconditioned-biconjugate-gradient (PBCG) solvers for the analysis and the sensitivity equations had resulted in very large error reductions per iteration; quadratic convergence was achieved whenever the solution entered the domain of attraction to the root. Its memory requirement was also lower as compared to a direct inversion solver. However, this memory requirement was high enough to preclude the realistic, high grid-density design of a practical 3D geometry. This limitation served as the impetus to the first-year activity (March 9, 1995 to March 8, 1996). Therefore, the major activity for this period was the development of the low-memory methodology for the discrete-sensitivity-based shape optimization. This was accomplished by solving all the resulting sets of equations using an alternating-direction-implicit (ADI) approach. The results indicated that shape optimization problems which required large numbers of grid points could be resolved with a gradient-based approach. Therefore, to better utilize the computational resources, it was recommended that a number of coarse grid cases, using the PBCG method, should initially be conducted to better define the optimization problem and the design space, and obtain an improved initial shape. Subsequently, a fine grid shape optimization, which necessitates using the ADI method, should be conducted to accurately obtain the final optimized shape. The other activity during this period was the interaction with the members of the Aerodynamic and Aeroacoustic Methods Branch of Langley Research Center during one stage of their investigation to develop an adjoint-variable sensitivity method using the viscous flow equations. This method had algorithmic similarities to the variational sensitivity methods and the control-theory approach. However, unlike the prior studies, it was considered for the three-dimensional, viscous flow equations. The major accomplishment in the second period of this project (March 9, 1996 to March 8, 1997) was the extension of the shape optimization methodology for the Thin-Layer Navier-Stokes equations. Both the Euler-based and the TLNS-based analyses compared with the analyses obtained using the CFL3D code. The sensitivities, again from both levels of the flow equations, also compared very well with the finite-differenced sensitivities. A fairly large set of shape optimization cases were conducted to study a number of issues previously not well understood. The testbed for these cases was the shaping of an arrow wing in Mach 2.4 flow. All the final shapes, obtained either from a coarse-grid-based or a fine-grid-based optimization, using either a Euler-based or a TLNS-based analysis, were all re-analyzed using a fine-grid, TLNS solution for their function evaluations. This allowed for a more fair comparison of their relative merits. From the aerodynamic performance standpoint, the fine-grid TLNS-based optimization produced the best shape, and the fine-grid Euler-based optimization produced the lowest cruise efficiency.

A Survey on Next-generation Power Grid Data Architecture

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

You, Shutang; Zhu, Dr. Lin; Liu, Yong

2015-01-01

The operation and control of power grids will increasingly rely on data. A high-speed, reliable, flexible and secure data architecture is the prerequisite of the next-generation power grid. This paper summarizes the challenges in collecting and utilizing power grid data, and then provides reference data architecture for future power grids. Based on the data architecture deployment, related research on data architecture is reviewed and summarized in several categories including data measurement/actuation, data transmission, data service layer, data utilization, as well as two cross-cutting issues, interoperability and cyber security. Research gaps and future work are also presented.

Research of the application of the Low Power Wide Area Network in power grid

NASA Astrophysics Data System (ADS)

Wang, Hao; Sui, Hong; Li, Jia; Yao, Jian

2018-03-01

Low Power Wide Area Network (LPWAN) technologies developed rapidly in recent years, but these technologies have not make large-scale applications in different application scenarios of power grid. LoRa is a mainstream LPWAN technology. This paper makes a comparison test of the signal coverage of LoRa and other traditional wireless communication technologies in typical signal environment of power grid. Based on the test results, this paper gives an application suggestion of LoRa in power grid services, which can guide the planning and construction of the LPWAN in power grid.

The National Grid Project: A system overview

NASA Technical Reports Server (NTRS)

Gaither, Adam; Gaither, Kelly; Jean, Brian; Remotigue, Michael; Whitmire, John; Soni, Bharat; Thompson, Joe; Dannenhoffer,, John; Weatherill, Nigel

1995-01-01

The National Grid Project (NGP) is a comprehensive numerical grid generation software system that is being developed at the National Science Foundation (NSF) Engineering Research Center (ERC) for Computational Field Simulation (CFS) at Mississippi State University (MSU). NGP is supported by a coalition of U.S. industries and federal laboratories. The objective of the NGP is to significantly decrease the amount of time it takes to generate a numerical grid for complex geometries and to increase the quality of these grids to enable computational field simulations for applications in industry. A geometric configuration can be discretized into grids (or meshes) that have two fundamental forms: structured and unstructured. Structured grids are formed by intersecting curvilinear coordinate lines and are composed of quadrilateral (2D) and hexahedral (3D) logically rectangular cells. The connectivity of a structured grid provides for trivial identification of neighboring points by incrementing coordinate indices. Unstructured grids are composed of cells of any shape (commonly triangles, quadrilaterals, tetrahedra and hexahedra), but do not have trivial identification of neighbors by incrementing an index. For unstructured grids, a set of points and an associated connectivity table is generated to define unstructured cell shapes and neighboring points. Hybrid grids are a combination of structured grids and unstructured grids. Chimera (overset) grids are intersecting or overlapping structured grids. The NGP system currently provides a user interface that integrates both 2D and 3D structured and unstructured grid generation, a solid modeling topology data management system, an internal Computer Aided Design (CAD) system based on Non-Uniform Rational B-Splines (NURBS), a journaling language, and a grid/solution visualization system.

Packet spacing : an enabling mechanism for delivering multimedia content in computational grids /

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

Feng, A. C.; Feng, W. C.; Belford, Geneva G.

2001-01-01

Streaming multimedia with UDP has become increasingly popular over distributed systems like the Internet. Scientific applications that stream multimedia include remote computational steering of visualization data and video-on-demand teleconferencing over the Access Grid. However, UDP does not possess a self-regulating, congestion-control mechanism; and most best-efort traflc is served by congestion-controlled TCF! Consequently, UDP steals bandwidth from TCP such that TCP$ows starve for network resources. With the volume of Internet traffic continuing to increase, the perpetuation of UDP-based streaming will cause the Internet to collapse as it did in the mid-1980's due to the use of non-congestion-controlled TCP. To address thismore » problem, we introduce the counterintuitive notion of inter-packet spacing with control feedback to enable UDP-based applications to perform well in the next-generation Internet and computational grids. When compared with traditional UDP-based streaming, we illustrate that our approach can reduce packet loss over SO% without adversely afecting delivered throughput. Keywords: network protocol, multimedia, packet spacing, streaming, TCI: UDlq rate-adjusting congestion control, computational grid, Access Grid.« less

Unsteady-flow-field predictions for oscillating cascades

NASA Technical Reports Server (NTRS)

Huff, Dennis L.

1991-01-01

The unsteady flow field around an oscillating cascade of flat plates with zero stagger was studied by using a time marching Euler code. This case had an exact solution based on linear theory and served as a model problem for studying pressure wave propagation in the numerical solution. The importance of using proper unsteady boundary conditions, grid resolution, and time step size was shown for a moderate reduced frequency. Results show that an approximate nonreflecting boundary condition based on linear theory does a good job of minimizing reflections from the inflow and outflow boundaries and allows the placement of the boundaries to be closer to the airfoils than when reflective boundaries are used. Stretching the boundary to dampen the unsteady waves is another way to minimize reflections. Grid clustering near the plates captures the unsteady flow field better than when uniform grids are used as long as the 'Courant Friedrichs Levy' (CFL) number is less than 1 for a sufficient portion of the grid. Finally, a solution based on an optimization of grid, CFL number, and boundary conditions shows good agreement with linear theory.

Grid Quality and Resolution Issues from the Drag Prediction Workshop Series

NASA Technical Reports Server (NTRS)

Mavriplis, Dimitri J.; Vassberg, John C.; Tinoco, Edward N.; Mani, Mori; Brodersen, Olaf P.; Eisfeld, Bernhard; Wahls, Richard A.; Morrison, Joseph H.; Zickuhr, Tom; Levy, David;

SU-F-P-48: The Quantitative Evaluation and Comparison of Image Distortion and Loss of X-Ray Images Between Anti-Scattered Grid and Moire Compensation Processing in Digital Radiography

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

Chung, W; Jung, J; Kang, Y

Purpose: To quantitatively analyze the influence image processing for Moire elimination has in digital radiography by comparing the image acquired from optimized anti-scattered grid only and the image acquired from software processing paired with misaligned low-frequency grid. Methods: Special phantom, which does not create scattered radiation, was used to acquire non-grid reference images and they were acquired without any grids. A set of images was acquired with optimized grid, aligned to pixel of a detector and other set of images was acquired with misaligned low-frequency grid paired with Moire elimination processing algorithm. X-ray technique used was based on consideration tomore » Bucky factor derived from non-grid reference images. For evaluation, we analyze by comparing pixel intensity of acquired images with grids to that of reference images. Results: When compared to image acquired with optimized grid, images acquired with Moire elimination processing algorithm showed 10 to 50% lower mean contrast value of ROI. Severe distortion of images was found with when the object’s thickness was measured at 7 or less pixels. In this case, contrast value measured from images acquired with Moire elimination processing algorithm was under 30% of that taken from reference image. Conclusion: This study shows the potential risk of Moire compensation images in diagnosis. Images acquired with misaligned low-frequency grid results in Moire noise and Moire compensation processing algorithm used to remove this Moire noise actually caused an image distortion. As a result, fractures and/or calcifications which are presented in few pixels only may not be diagnosed properly. In future work, we plan to evaluate the images acquired without grid but based on 100% image processing and the potential risks it possesses.« less

mantisGRID: a grid platform for DICOM medical images management in Colombia and Latin America.

PubMed

Garcia Ruiz, Manuel; Garcia Chaves, Alvin; Ruiz Ibañez, Carlos; Gutierrez Mazo, Jorge Mario; Ramirez Giraldo, Juan Carlos; Pelaez Echavarria, Alejandro; Valencia Diaz, Edison; Pelaez Restrepo, Gustavo; Montoya Munera, Edwin Nelson; Garcia Loaiza, Bernardo; Gomez Gonzalez, Sebastian

2011-04-01

This paper presents the mantisGRID project, an interinstitutional initiative from Colombian medical and academic centers aiming to provide medical grid services for Colombia and Latin America. The mantisGRID is a GRID platform, based on open source grid infrastructure that provides the necessary services to access and exchange medical images and associated information following digital imaging and communications in medicine (DICOM) and health level 7 standards. The paper focuses first on the data abstraction architecture, which is achieved via Open Grid Services Architecture Data Access and Integration (OGSA-DAI) services and supported by the Globus Toolkit. The grid currently uses a 30-Mb bandwidth of the Colombian High Technology Academic Network, RENATA, connected to Internet 2. It also includes a discussion on the relational database created to handle the DICOM objects that were represented using Extensible Markup Language Schema documents, as well as other features implemented such as data security, user authentication, and patient confidentiality. Grid performance was tested using the three current operative nodes and the results demonstrated comparable query times between the mantisGRID (OGSA-DAI) and Distributed mySQL databases, especially for a large number of records.

Transmission Technologies and Operational Characteristic Analysis of Hybrid UHV AC/DC Power Grids in China

NASA Astrophysics Data System (ADS)

Tian, Zhang; Yanfeng, Gong

2017-05-01

In order to solve the contradiction between demand and distribution range of primary energy resource, Ultra High Voltage (UHV) power grids should be developed rapidly to meet development of energy bases and accessing of large-scale renewable energy. This paper reviewed the latest research processes of AC/DC transmission technologies, summarized the characteristics of AC/DC power grids, concluded that China’s power grids certainly enter a new period of large -scale hybrid UHV AC/DC power grids and characteristics of “strong DC and weak AC” becomes increasingly pro minent; possible problems in operation of AC/DC power grids was discussed, and interaction or effect between AC/DC power grids was made an intensive study of; according to above problems in operation of power grids, preliminary scheme is summarized as fo llows: strengthening backbone structures, enhancing AC/DC transmission technologies, promoting protection measures of clean energ y accessing grids, and taking actions to solve stability problems of voltage and frequency etc. It’s valuable for making hybrid UHV AC/DC power grids adapt to operating mode of large power grids, thus guaranteeing security and stability of power system.

Grid occupancy estimation for environment perception based on belief functions and PCR6

NASA Astrophysics Data System (ADS)

Moras, Julien; Dezert, Jean; Pannetier, Benjamin

2015-05-01

In this contribution, we propose to improve the grid map occupancy estimation method developed so far based on belief function modeling and the classical Dempster's rule of combination. Grid map offers a useful representation of the perceived world for mobile robotics navigation. It will play a major role for the security (obstacle avoidance) of next generations of terrestrial vehicles, as well as for future autonomous navigation systems. In a grid map, the occupancy of each cell representing a small piece of the surrounding area of the robot must be estimated at first from sensors measurements (typically LIDAR, or camera), and then it must also be classified into different classes in order to get a complete and precise perception of the dynamic environment where the robot moves. So far, the estimation and the grid map updating have been done using fusion techniques based on the probabilistic framework, or on the classical belief function framework thanks to an inverse model of the sensors. Mainly because the latter offers an interesting management of uncertainties when the quality of available information is low, and when the sources of information appear as conflicting. To improve the performances of the grid map estimation, we propose in this paper to replace Dempster's rule of combination by the PCR6 rule (Proportional Conflict Redistribution rule #6) proposed in DSmT (Dezert-Smarandache) Theory. As an illustrating scenario, we consider a platform moving in dynamic area and we compare our new realistic simulation results (based on a LIDAR sensor) with those obtained by the probabilistic and the classical belief-based approaches.

GRID2D/3D: A computer program for generating grid systems in complex-shaped two- and three-dimensional spatial domains. Part 2: User's manual and program listing

NASA Technical Reports Server (NTRS)

Bailey, R. T.; Shih, T. I.-P.; Nguyen, H. L.; Roelke, R. J.

1990-01-01

An efficient computer program, called GRID2D/3D, was developed to generate single and composite grid systems within geometrically complex two- and three-dimensional (2- and 3-D) spatial domains that can deform with time. GRID2D/3D generates single grid systems by using algebraic grid generation methods based on transfinite interpolation in which the distribution of grid points within the spatial domain is controlled by stretching functions. All single grid systems generated by GRID2D/3D can have grid lines that are continuous and differentiable everywhere up to the second-order. Also, grid lines can intersect boundaries of the spatial domain orthogonally. GRID2D/3D generates composite grid systems by patching together two or more single grid systems. The patching can be discontinuous or continuous. For continuous composite grid systems, the grid lines are continuous and differentiable everywhere up to the second-order except at interfaces where different single grid systems meet. At interfaces where different single grid systems meet, the grid lines are only differentiable up to the first-order. For 2-D spatial domains, the boundary curves are described by using either cubic or tension spline interpolation. For 3-D spatial domains, the boundary surfaces are described by using either linear Coon's interpolation, bi-hyperbolic spline interpolation, or a new technique referred to as 3-D bi-directional Hermite interpolation. Since grid systems generated by algebraic methods can have grid lines that overlap one another, GRID2D/3D contains a graphics package for evaluating the grid systems generated. With the graphics package, the user can generate grid systems in an interactive manner with the grid generation part of GRID2D/3D. GRID2D/3D is written in FORTRAN 77 and can be run on any IBM PC, XT, or AT compatible computer. In order to use GRID2D/3D on workstations or mainframe computers, some minor modifications must be made in the graphics part of the program; no modifications are needed in the grid generation part of the program. The theory and method used in GRID2D/3D is described.

GRID2D/3D: A computer program for generating grid systems in complex-shaped two- and three-dimensional spatial domains. Part 1: Theory and method

NASA Technical Reports Server (NTRS)

Shih, T. I.-P.; Bailey, R. T.; Nguyen, H. L.; Roelke, R. J.

1990-01-01

An efficient computer program, called GRID2D/3D was developed to generate single and composite grid systems within geometrically complex two- and three-dimensional (2- and 3-D) spatial domains that can deform with time. GRID2D/3D generates single grid systems by using algebraic grid generation methods based on transfinite interpolation in which the distribution of grid points within the spatial domain is controlled by stretching functions. All single grid systems generated by GRID2D/3D can have grid lines that are continuous and differentiable everywhere up to the second-order. Also, grid lines can intersect boundaries of the spatial domain orthogonally. GRID2D/3D generates composite grid systems by patching together two or more single grid systems. The patching can be discontinuous or continuous. For continuous composite grid systems, the grid lines are continuous and differentiable everywhere up to the second-order except at interfaces where different single grid systems meet. At interfaces where different single grid systems meet, the grid lines are only differentiable up to the first-order. For 2-D spatial domains, the boundary curves are described by using either cubic or tension spline interpolation. For 3-D spatial domains, the boundary surfaces are described by using either linear Coon's interpolation, bi-hyperbolic spline interpolation, or a new technique referred to as 3-D bi-directional Hermite interpolation. Since grid systems generated by algebraic methods can have grid lines that overlap one another, GRID2D/3D contains a graphics package for evaluating the grid systems generated. With the graphics package, the user can generate grid systems in an interactive manner with the grid generation part of GRID2D/3D. GRID2D/3D is written in FORTRAN 77 and can be run on any IBM PC, XT, or AT compatible computer. In order to use GRID2D/3D on workstations or mainframe computers, some minor modifications must be made in the graphics part of the program; no modifications are needed in the grid generation part of the program. This technical memorandum describes the theory and method used in GRID2D/3D.

Optimization of multi-objective micro-grid based on improved particle swarm optimization algorithm

NASA Astrophysics Data System (ADS)

Zhang, Jian; Gan, Yang

2018-04-01

The paper presents a multi-objective optimal configuration model for independent micro-grid with the aim of economy and environmental protection. The Pareto solution set can be obtained by solving the multi-objective optimization configuration model of micro-grid with the improved particle swarm algorithm. The feasibility of the improved particle swarm optimization algorithm for multi-objective model is verified, which provides an important reference for multi-objective optimization of independent micro-grid.

GLIDE: a grid-based light-weight infrastructure for data-intensive environments

NASA Technical Reports Server (NTRS)

Mattmann, Chris A.; Malek, Sam; Beckman, Nels; Mikic-Rakic, Marija; Medvidovic, Nenad; Chrichton, Daniel J.

2005-01-01

The promise of the grid is that it will enable public access and sharing of immense amounts of computational and data resources among dynamic coalitions of individuals and institutions. However, the current grid solutions make several limiting assumptions that curtail their widespread adoption. To address these limitations, we present GLIDE, a prototype light-weight, data-intensive middleware infrastructure that enables access to the robust data and computational power of the grid on DREAM platforms.

Performance evaluation of cognitive radio in advanced metering infrastructure communication

NASA Astrophysics Data System (ADS)

Hiew, Yik-Kuan; Mohd Aripin, Norazizah; Din, Norashidah Md

2016-03-01

Smart grid is an intelligent electricity grid system. A reliable two-way communication system is required to transmit both critical and non-critical smart grid data. However, it is difficult to locate a huge chunk of dedicated spectrum for smart grid communications. Hence, cognitive radio based communication is applied. Cognitive radio allows smart grid users to access licensed spectrums opportunistically with the constraint of not causing harmful interference to licensed users. In this paper, a cognitive radio based smart grid communication framework is proposed. Smart grid framework consists of Home Area Network (HAN) and Advanced Metering Infrastructure (AMI), while AMI is made up of Neighborhood Area Network (NAN) and Wide Area Network (WAN). In this paper, the authors only report the findings for AMI communication. AMI is smart grid domain that comprises smart meters, data aggregator unit, and billing center. Meter data are collected by smart meters and transmitted to data aggregator unit by using cognitive 802.11 technique; data aggregator unit then relays the data to billing center using cognitive WiMAX and TV white space. The performance of cognitive radio in AMI communication is investigated using Network Simulator 2. Simulation results show that cognitive radio improves the latency and throughput performances of AMI. Besides, cognitive radio also improves spectrum utilization efficiency of WiMAX band from 5.92% to 9.24% and duty cycle of TV band from 6.6% to 10.77%.

Three-Dimensional Viscous Alternating Direction Implicit Algorithm and Strategies for Shape Optimization

NASA Technical Reports Server (NTRS)

Pandya, Mohagna J.; Baysal, Oktay

1997-01-01

A gradient-based shape optimization based on quasi-analytical sensitivities has been extended for practical three-dimensional aerodynamic applications. The flow analysis has been rendered by a fully implicit, finite-volume formulation of the Euler and Thin-Layer Navier-Stokes (TLNS) equations. Initially, the viscous laminar flow analysis for a wing has been compared with an independent computational fluid dynamics (CFD) code which has been extensively validated. The new procedure has been demonstrated in the design of a cranked arrow wing at Mach 2.4 with coarse- and fine-grid based computations performed with Euler and TLNS equations. The influence of the initial constraints on the geometry and aerodynamics of the optimized shape has been explored. Various final shapes generated for an identical initial problem formulation but with different optimization path options (coarse or fine grid, Euler or TLNS), have been aerodynamically evaluated via a common fine-grid TLNS-based analysis. The initial constraint conditions show significant bearing on the optimization results. Also, the results demonstrate that to produce an aerodynamically efficient design, it is imperative to include the viscous physics in the optimization procedure with the proper resolution. Based upon the present results, to better utilize the scarce computational resources, it is recommended that, a number of viscous coarse grid cases using either a preconditioned bi-conjugate gradient (PbCG) or an alternating-direction-implicit (ADI) method, should initially be employed to improve the optimization problem definition, the design space and initial shape. Optimized shapes should subsequently be analyzed using a high fidelity (viscous with fine-grid resolution) flow analysis to evaluate their true performance potential. Finally, a viscous fine-grid-based shape optimization should be conducted, using an ADI method, to accurately obtain the final optimized shape.

Grid-based mapping: A method for rapidly determining the spatial distributions of small features over very large areas

NASA Astrophysics Data System (ADS)

Ramsdale, Jason D.; Balme, Matthew R.; Conway, Susan J.; Gallagher, Colman; van Gasselt, Stephan A.; Hauber, Ernst; Orgel, Csilla; Séjourné, Antoine; Skinner, James A.; Costard, Francois; Johnsson, Andreas; Losiak, Anna; Reiss, Dennis; Swirad, Zuzanna M.; Kereszturi, Akos; Smith, Isaac B.; Platz, Thomas

2017-06-01

The increased volume, spatial resolution, and areal coverage of high-resolution images of Mars over the past 15 years have led to an increased quantity and variety of small-scale landform identifications. Though many such landforms are too small to represent individually on regional-scale maps, determining their presence or absence across large areas helps form the observational basis for developing hypotheses on the geological nature and environmental history of a study area. The combination of improved spatial resolution and near-continuous coverage significantly increases the time required to analyse the data. This becomes problematic when attempting regional or global-scale studies of metre and decametre-scale landforms. Here, we describe an approach for mapping small features (from decimetre to kilometre scale) across large areas, formulated for a project to study the northern plains of Mars, and provide context on how this method was developed and how it can be implemented. Rather than ;mapping; with points and polygons, grid-based mapping uses a ;tick box; approach to efficiently record the locations of specific landforms (we use an example suite of glacial landforms; including viscous flow features, the latitude dependant mantle and polygonised ground). A grid of squares (e.g. 20 km by 20 km) is created over the mapping area. Then the basemap data are systematically examined, grid-square by grid-square at full resolution, in order to identify the landforms while recording the presence or absence of selected landforms in each grid-square to determine spatial distributions. The result is a series of grids recording the distribution of all the mapped landforms across the study area. In some ways, these are equivalent to raster images, as they show a continuous distribution-field of the various landforms across a defined (rectangular, in most cases) area. When overlain on context maps, these form a coarse, digital landform map. We find that grid-based mapping provides an efficient solution to the problems of mapping small landforms over large areas, by providing a consistent and standardised approach to spatial data collection. The simplicity of the grid-based mapping approach makes it extremely scalable and workable for group efforts, requiring minimal user experience and producing consistent and repeatable results. The discrete nature of the datasets, simplicity of approach, and divisibility of tasks, open up the possibility for citizen science in which crowdsourcing large grid-based mapping areas could be applied.

A data-driven approach for retrieving temperatures and abundances in brown dwarf atmospheres

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

Line, Michael R.; Fortney, Jonathan J.; Marley, Mark S.

2014-09-20

Brown dwarf spectra contain a wealth of information about their molecular abundances, temperature structure, and gravity. We present a new data driven retrieval approach, previously used in planetary atmosphere studies, to extract the molecular abundances and temperature structure from brown dwarf spectra. The approach makes few a priori physical assumptions about the state of the atmosphere. The feasibility of the approach is first demonstrated on a synthetic brown dwarf spectrum. Given typical spectral resolutions, wavelength coverage, and noise, property precisions of tens of percent can be obtained for the molecular abundances and tens to hundreds of K on the temperaturemore » profile. The technique is then applied to the well-studied brown dwarf, Gl 570D. From this spectral retrieval, the spectroscopic radius is constrained to be 0.75-0.83 R {sub J}, log (g) to be 5.13-5.46, and T {sub eff} to be between 804 and 849 K. Estimates for the range of abundances and allowed temperature profiles are also derived. The results from our retrieval approach are in agreement with the self-consistent grid modeling results of Saumon et al. This new approach will allow us to address issues of compositional differences between brown dwarfs and possibly their formation environments, disequilibrium chemistry, and missing physics in current grid modeling approaches as well as a many other issues.« less

Energy Systems Integration News | Energy Systems Integration Facility |

Science.gov Websites

power grid modeling scenarios Study Shows Eastern U.S. Power Grid Can Support Upwards of 30% Wind and newly released Eastern Renewable Energy Integration Study (ERGIS) shows that the power grid of the -based study of four potential wind and PV futures and associated operational impacts in the Eastern

Elliptic Curve Cryptography-Based Authentication with Identity Protection for Smart Grids

PubMed Central

Zhang, Liping; Tang, Shanyu; Luo, He

2016-01-01

In a smart grid, the power service provider enables the expected power generation amount to be measured according to current power consumption, thus stabilizing the power system. However, the data transmitted over smart grids are not protected, and then suffer from several types of security threats and attacks. Thus, a robust and efficient authentication protocol should be provided to strength the security of smart grid networks. As the Supervisory Control and Data Acquisition system provides the security protection between the control center and substations in most smart grid environments, we focus on how to secure the communications between the substations and smart appliances. Existing security approaches fail to address the performance-security balance. In this study, we suggest a mitigation authentication protocol based on Elliptic Curve Cryptography with privacy protection by using a tamper-resistant device at the smart appliance side to achieve a delicate balance between performance and security of smart grids. The proposed protocol provides some attractive features such as identity protection, mutual authentication and key agreement. Finally, we demonstrate the completeness of the proposed protocol using the Gong-Needham- Yahalom logic. PMID:27007951

Elliptic Curve Cryptography-Based Authentication with Identity Protection for Smart Grids.

PubMed

Zhang, Liping; Tang, Shanyu; Luo, He

2016-01-01

In a smart grid, the power service provider enables the expected power generation amount to be measured according to current power consumption, thus stabilizing the power system. However, the data transmitted over smart grids are not protected, and then suffer from several types of security threats and attacks. Thus, a robust and efficient authentication protocol should be provided to strength the security of smart grid networks. As the Supervisory Control and Data Acquisition system provides the security protection between the control center and substations in most smart grid environments, we focus on how to secure the communications between the substations and smart appliances. Existing security approaches fail to address the performance-security balance. In this study, we suggest a mitigation authentication protocol based on Elliptic Curve Cryptography with privacy protection by using a tamper-resistant device at the smart appliance side to achieve a delicate balance between performance and security of smart grids. The proposed protocol provides some attractive features such as identity protection, mutual authentication and key agreement. Finally, we demonstrate the completeness of the proposed protocol using the Gong-Needham-Yahalom logic.

Scientific Visualization Made Easy for the Scientist

NASA Astrophysics Data System (ADS)

Westerhoff, M.; Henderson, B.

2002-12-01

amirar is an application program used in creating 3D visualizations and geometric models of 3D image data sets from various application areas, e.g. medicine, biology, biochemistry, chemistry, physics, and engineering. It has demonstrated significant adoption in the market place since becoming commercially available in 2000. The rapid adoption has expanded the features being requested by the user base and broadened the scope of the amira product offering. The amira product offering includes amira Standard, amiraDevT, used to extend the product capabilities by users, amiraMolT, used for molecular visualization, amiraDeconvT, used to improve quality of image data, and amiraVRT, used in immersive VR environments. amira allows the user to construct a visualization tailored to his or her needs without requiring any programming knowledge. It also allows 3D objects to be represented as grids suitable for numerical simulations, notably as triangular surfaces and volumetric tetrahedral grids. The amira application also provides methods to generate such grids from voxel data representing an image volume, and it includes a general-purpose interactive 3D viewer. amiraDev provides an application-programming interface (API) that allows the user to add new components by C++ programming. amira supports many import formats including a 'raw' format allowing immediate access to your native uniform data sets. amira uses the power and speed of the OpenGLr and Open InventorT graphics libraries and 3D graphics accelerators to allow you to access over 145 modules, enabling you to process, probe, analyze and visualize your data. The amiraMolT extension adds powerful tools for molecular visualization to the existing amira platform. amiraMolT contains support for standard molecular file formats, tools for visualization and analysis of static molecules as well as molecular trajectories (time series). amiraDeconv adds tools for the deconvolution of 3D microscopic images. Deconvolution is the process of increasing image quality and resolution by computationally compensating artifacts of the recording process. amiraDeconv supports 3D wide field microscopy as well as 3D confocal microscopy. It offers both non-blind and blind image deconvolution algorithms. Non-blind deconvolution uses an individual measured point spread function, while non-blind algorithms work on the basis of only a few recording parameters (like numerical aperture or zoom factor). amiraVR is a specialized and extended version of the amira visualization system which is dedicated for use in immersive installations, such as large-screen stereoscopic projections, CAVEr or Holobenchr systems. Among others, it supports multi-threaded multi-pipe rendering, head-tracking, advanced 3D interaction concepts, and 3D menus allowing interaction with any amira object in the same way as on the desktop. With its unique set of features, amiraVR represents both a VR (Virtual Reality) ready application for scientific and medical visualization in immersive environments, and a development platform that allows building VR applications.

Elliptic generation of composite three-dimensional grids about realistic aircraft

NASA Technical Reports Server (NTRS)

Sorenson, R. L.

1986-01-01

An elliptic method for generating composite grids about realistic aircraft is presented. A body-conforming grid is first generated about the entire aircraft by the solution of Poisson's differential equation. This grid has relatively coarse spacing, and it covers the entire physical domain. At boundary surfaces, cell size is controlled and cell skewness is nearly eliminated by inhomogeneous terms, which are found automatically by the program. Certain regions of the grid in which high gradients are expected, and which map into rectangular solids in the computational domain, are then designated for zonal refinement. Spacing in the zonal grids is reduced by adding points with a simple, algebraic scheme. Details of the grid generation method are presented along with results of the present application, a wing-body configuration based on the F-16 fighter aircraft.

A new service-oriented grid-based method for AIoT application and implementation

NASA Astrophysics Data System (ADS)

Zou, Yiqin; Quan, Li

2017-07-01

The traditional three-layer Internet of things (IoT) model, which includes physical perception layer, information transferring layer and service application layer, cannot express complexity and diversity in agricultural engineering area completely. It is hard to categorize, organize and manage the agricultural things with these three layers. Based on the above requirements, we propose a new service-oriented grid-based method to set up and build the agricultural IoT. Considering the heterogeneous, limitation, transparency and leveling attributes of agricultural things, we propose an abstract model for all agricultural resources. This model is service-oriented and expressed with Open Grid Services Architecture (OGSA). Information and data of agricultural things were described and encapsulated by using XML in this model. Every agricultural engineering application will provide service by enabling one application node in this service-oriented grid. Description of Web Service Resource Framework (WSRF)-based Agricultural Internet of Things (AIoT) and the encapsulation method were also discussed in this paper for resource management in this model.

Computing Aerodynamic Performance of a 2D Iced Airfoil: Blocking Topology and Grid Generation

NASA Technical Reports Server (NTRS)

Chi, X.; Zhu, B.; Shih, T. I.-P.; Slater, J. W.; Addy, H. E.; Choo, Yung K.; Lee, Chi-Ming (Technical Monitor)

2002-01-01

The ice accrued on airfoils can have enormously complicated shapes with multiple protruded horns and feathers. In this paper, several blocking topologies are proposed and evaluated on their ability to produce high-quality structured multi-block grid systems. A transition layer grid is introduced to ensure that jaggedness on the ice-surface geometry do not to propagate into the domain. This is important for grid-generation methods based on hyperbolic PDEs (Partial Differential Equations) and algebraic transfinite interpolation. A 'thick' wrap-around grid is introduced to ensure that grid lines clustered next to solid walls do not propagate as streaks of tightly packed grid lines into the interior of the domain along block boundaries. For ice shapes that are not too complicated, a method is presented for generating high-quality single-block grids. To demonstrate the usefulness of the methods developed, grids and CFD solutions were generated for two iced airfoils: the NLF0414 airfoil with and without the 623-ice shape and the B575/767 airfoil with and without the 145m-ice shape. To validate the computations, the computed lift coefficients as a function of angle of attack were compared with available experimental data. The ice shapes and the blocking topologies were prepared by NASA Glenn's SmaggIce software. The grid systems were generated by using a four-boundary method based on Hermite interpolation with controls on clustering, orthogonality next to walls, and C continuity across block boundaries. The flow was modeled by the ensemble-averaged compressible Navier-Stokes equations, closed by the shear-stress transport turbulence model in which the integration is to the wall. All solutions were generated by using the NPARC WIND code.

A comparative analysis of dynamic grids vs. virtual grids using the A3pviGrid framework.

PubMed

Shankaranarayanan, Avinas; Amaldas, Christine

2010-11-01

With the proliferation of Quad/Multi-core micro-processors in mainstream platforms such as desktops and workstations; a large number of unused CPU cycles can be utilized for running virtual machines (VMs) as dynamic nodes in distributed environments. Grid services and its service oriented business broker now termed cloud computing could deploy image based virtualization platforms enabling agent based resource management and dynamic fault management. In this paper we present an efficient way of utilizing heterogeneous virtual machines on idle desktops as an environment for consumption of high performance grid services. Spurious and exponential increases in the size of the datasets are constant concerns in medical and pharmaceutical industries due to the constant discovery and publication of large sequence databases. Traditional algorithms are not modeled at handing large data sizes under sudden and dynamic changes in the execution environment as previously discussed. This research was undertaken to compare our previous results with running the same test dataset with that of a virtual Grid platform using virtual machines (Virtualization). The implemented architecture, A3pviGrid utilizes game theoretic optimization and agent based team formation (Coalition) algorithms to improve upon scalability with respect to team formation. Due to the dynamic nature of distributed systems (as discussed in our previous work) all interactions were made local within a team transparently. This paper is a proof of concept of an experimental mini-Grid test-bed compared to running the platform on local virtual machines on a local test cluster. This was done to give every agent its own execution platform enabling anonymity and better control of the dynamic environmental parameters. We also analyze performance and scalability of Blast in a multiple virtual node setup and present our findings. This paper is an extension of our previous research on improving the BLAST application framework using dynamic Grids on virtualization platforms such as the virtual box.

Comparing Anisotropic Output-Based Grid Adaptation Methods by Decomposition

NASA Technical Reports Server (NTRS)

Park, Michael A.; Loseille, Adrien; Krakos, Joshua A.; Michal, Todd

2015-01-01

Anisotropic grid adaptation is examined by decomposing the steps of flow solution, ad- joint solution, error estimation, metric construction, and simplex grid adaptation. Multiple implementations of each of these steps are evaluated by comparison to each other and expected analytic results when available. For example, grids are adapted to analytic metric fields and grid measures are computed to illustrate the properties of multiple independent implementations of grid adaptation mechanics. Different implementations of each step in the adaptation process can be evaluated in a system where the other components of the adaptive cycle are fixed. Detailed examination of these properties allows comparison of different methods to identify the current state of the art and where further development should be targeted.

Development of a large scale Chimera grid system for the Space Shuttle Launch Vehicle

NASA Technical Reports Server (NTRS)

Pearce, Daniel G.; Stanley, Scott A.; Martin, Fred W., Jr.; Gomez, Ray J.; Le Beau, Gerald J.; Buning, Pieter G.; Chan, William M.; Chiu, Ing-Tsau; Wulf, Armin; Akdag, Vedat

1993-01-01

The application of CFD techniques to large problems has dictated the need for large team efforts. This paper offers an opportunity to examine the motivations, goals, needs, problems, as well as the methods, tools, and constraints that defined NASA's development of a 111 grid/16 million point grid system model for the Space Shuttle Launch Vehicle. The Chimera approach used for domain decomposition encouraged separation of the complex geometry into several major components each of which was modeled by an autonomous team. ICEM-CFD, a CAD based grid generation package, simplified the geometry and grid topology definition by provoding mature CAD tools and patch independent meshing. The resulting grid system has, on average, a four inch resolution along the surface.

An evaluation method of power quality about electrified railways connected to power grid based on PSCAD/EMTDC

NASA Astrophysics Data System (ADS)

Liang, Weibin; Ouyang, Sen; Huang, Xiang; Su, Weijian

2017-05-01

The existing modeling process of power quality about electrified railways connected to power grid is complicated and the simulation scene is incomplete, so this paper puts forward a novel evaluation method of power quality based on PSCAD/ETMDC. Firstly, a model of power quality about electrified railways connected to power grid is established, which is based on testing report or measured data. The equivalent model of electrified locomotive contains power characteristic and harmonic characteristic, which are substituted by load and harmonic source. Secondly, in order to make evaluation more complete, an analysis scheme has been put forward. The scheme uses a combination of three-dimensions of electrified locomotive, which contains types, working conditions and quantity. At last, Shenmao Railway is taken as example to evaluate the power quality at different scenes, and the result shows electrified railways connected to power grid have significant effect on power quality.

Design of a nonlinear backstepping control strategy of grid interconnected wind power system based PMSG

NASA Astrophysics Data System (ADS)

Errami, Y.; Obbadi, A.; Sahnoun, S.; Benhmida, M.; Ouassaid, M.; Maaroufi, M.

2016-07-01

This paper presents nonlinear backstepping control for Wind Power Generation System (WPGS) based Permanent Magnet Synchronous Generator (PMSG) and connected to utility grid. The block diagram of the WPGS with PMSG and the grid side back-to-back converter is established with the dq frame of axes. This control scheme emphasises the regulation of the dc-link voltage and the control of the power factor at changing wind speed. Besides, in the proposed control strategy of WPGS, Maximum Power Point Tracking (MPPT) technique and pitch control are provided. The stability of the regulators is assured by employing Lyapunov analysis. The proposed control strategy for the system has been validated by MATLAB simulations under varying wind velocity and the grid fault condition. In addition, a comparison of simulation results based on the proposed Backstepping strategy and conventional Vector Control is provided.

Algorithms for the automatic generation of 2-D structured multi-block grids

NASA Technical Reports Server (NTRS)

Schoenfeld, Thilo; Weinerfelt, Per; Jenssen, Carl B.

1995-01-01

Two different approaches to the fully automatic generation of structured multi-block grids in two dimensions are presented. The work aims to simplify the user interactivity necessary for the definition of a multiple block grid topology. The first approach is based on an advancing front method commonly used for the generation of unstructured grids. The original algorithm has been modified toward the generation of large quadrilateral elements. The second method is based on the divide-and-conquer paradigm with the global domain recursively partitioned into sub-domains. For either method each of the resulting blocks is then meshed using transfinite interpolation and elliptic smoothing. The applicability of these methods to practical problems is demonstrated for typical geometries of fluid dynamics.

Aggregation server for grid-integrated vehicles

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

Kempton, Willett

2015-05-26

Methods, systems, and apparatus for aggregating electric power flow between an electric grid and electric vehicles are disclosed. An apparatus for aggregating power flow may include a memory and a processor coupled to the memory to receive electric vehicle equipment (EVE) attributes from a plurality of EVEs, aggregate EVE attributes, predict total available capacity based on the EVE attributes, and dispatch at least a portion of the total available capacity to the grid. Power flow may be aggregated by receiving EVE operational parameters from each EVE, aggregating the received EVE operational parameters, predicting total available capacity based on the aggregatedmore » EVE operational parameters, and dispatching at least a portion of the total available capacity to the grid.« less

Effects of a Peer Assessment System Based on a Grid-Based Knowledge Classification Approach on Computer Skills Training

ERIC Educational Resources Information Center

Hsu, Ting-Chia

2016-01-01

In this study, a peer assessment system using the grid-based knowledge classification approach was developed to improve students' performance during computer skills training. To evaluate the effectiveness of the proposed approach, an experiment was conducted in a computer skills certification course. The participants were divided into three…

DNS/LES Simulations of Separated Flows at High Reynolds Numbers

NASA Technical Reports Server (NTRS)

Balakumar, P.

2015-01-01

Direct numerical simulations (DNS) and large-eddy simulations (LES) simulations of flow through a periodic channel with a constriction are performed using the dynamic Smagorinsky model at two Reynolds numbers of 2800 and 10595. The LES equations are solved using higher order compact schemes. DNS are performed for the lower Reynolds number case using a fine grid and the data are used to validate the LES results obtained with a coarse and a medium size grid. LES simulations are also performed for the higher Reynolds number case using a coarse and a medium size grid. The results are compared with an existing reference data set. The DNS and LES results agreed well with the reference data. Reynolds stresses, sub-grid eddy viscosity, and the budgets for the turbulent kinetic energy are also presented. It is found that the turbulent fluctuations in the normal and spanwise directions have the same magnitude. The turbulent kinetic energy budget shows that the production peaks near the separation point region and the production to dissipation ratio is very high on the order of five in this region. It is also observed that the production is balanced by the advection, diffusion, and dissipation in the shear layer region. The dominant term is the turbulent diffusion that is about two times the molecular dissipation.

A Brokering Protocol for Agent-Based Grid Resource Discovery

NASA Astrophysics Data System (ADS)

Kang, Jaeyong; Sim, Kwang Mong

Resource discovery is one of the basic and key aspects in grid resource management, which aims at searching for the suitable resources for satisfying the requirement of users' applications. This paper introduces an agent-based brokering protocol which connects users and providers in grid environments. In particular, it focuses on addressing the problem of connecting users and providers. A connection algorithm that matches advertisements of users and requests from providers based on pre-specified multiple criteria is devised and implemented. The connection algorithm mainly consists of four stages: selection, evaluation, filtering, and recommendation. A series of experiments that were carried out in executing the protocol, and favorable results were obtained.

A dynamically adaptive multigrid algorithm for the incompressible Navier-Stokes equations: Validation and model problems

NASA Technical Reports Server (NTRS)

Thompson, C. P.; Leaf, G. K.; Vanrosendale, J.

1991-01-01

An algorithm is described for the solution of the laminar, incompressible Navier-Stokes equations. The basic algorithm is a multigrid based on a robust, box-based smoothing step. Its most important feature is the incorporation of automatic, dynamic mesh refinement. This algorithm supports generalized simple domains. The program is based on a standard staggered-grid formulation of the Navier-Stokes equations for robustness and efficiency. Special grid transfer operators were introduced at grid interfaces in the multigrid algorithm to ensure discrete mass conservation. Results are presented for three models: the driven-cavity, a backward-facing step, and a sudden expansion/contraction.

Multipath Routing of Fragmented Data Transfer in a Smart Grid Environment

NASA Astrophysics Data System (ADS)

Borgohain, Tuhin; Borgohain, Amardeep; Borgohain, Rajdeep; Sanyal, Sugata

2015-02-01

The purpose of this paper is to do a general survey on the existing communication modes inside a smart grid, the existing security loopholes and their countermeasures. Then we suggest a detailed countermeasure, building upon the Jigsaw based secure data transfer [8] for enhanced security of the data flow inside the communication system of a smart grid. The paper has been written without the consideration of any factor of inoperability between the various security techniques inside a smart grid

Single-Phase Single-Stage Grid Tied Solar PV System with Active Power Filtering Using Power Balance Theory

NASA Astrophysics Data System (ADS)

Singh, Yashi; Hussain, Ikhlaq; Singh, Bhim; Mishra, Sukumar

2018-06-01

In this paper, power quality features such as harmonics mitigation, power factor correction with active power filtering are addressed in a single-stage, single-phase solar photovoltaic (PV) grid tied system. The Power Balance Theory (PBT) with perturb and observe based maximum power point tracking algorithm is proposed for the mitigation of power quality problems in a solar PV grid tied system. The solar PV array is interfaced to a single phase AC grid through a Voltage Source Converter (VSC), which provides active power flow from a solar PV array to the grid as well as to the load and it performs harmonics mitigation using PBT based control. The solar PV array power varies with sunlight and due to this, the solar PV grid tied VSC works only 8-10 h per day. At night, when PV power is zero, the VSC works as an active power filter for power quality improvement, and the load active power is delivered by the grid to the load connected at the point of common coupling. This increases the effective utilization of a VSC. The system is modelled and simulated using MATLAB and simulated responses of the system at nonlinear loads and varying environmental conditions are also validated experimentally on a prototype developed in the laboratory.

Single-Phase Single-Stage Grid Tied Solar PV System with Active Power Filtering Using Power Balance Theory

NASA Astrophysics Data System (ADS)

Singh, Yashi; Hussain, Ikhlaq; Singh, Bhim; Mishra, Sukumar

2018-03-01

In this paper, power quality features such as harmonics mitigation, power factor correction with active power filtering are addressed in a single-stage, single-phase solar photovoltaic (PV) grid tied system. The Power Balance Theory (PBT) with perturb and observe based maximum power point tracking algorithm is proposed for the mitigation of power quality problems in a solar PV grid tied system. The solar PV array is interfaced to a single phase AC grid through a Voltage Source Converter (VSC), which provides active power flow from a solar PV array to the grid as well as to the load and it performs harmonics mitigation using PBT based control. The solar PV array power varies with sunlight and due to this, the solar PV grid tied VSC works only 8-10 h per day. At night, when PV power is zero, the VSC works as an active power filter for power quality improvement, and the load active power is delivered by the grid to the load connected at the point of common coupling. This increases the effective utilization of a VSC. The system is modelled and simulated using MATLAB and simulated responses of the system at nonlinear loads and varying environmental conditions are also validated experimentally on a prototype developed in the laboratory.

The GENIUS Grid Portal and robot certificates: a new tool for e-Science

PubMed Central

Barbera, Roberto; Donvito, Giacinto; Falzone, Alberto; La Rocca, Giuseppe; Milanesi, Luciano; Maggi, Giorgio Pietro; Vicario, Saverio

2009-01-01

Background Grid technology is the computing model which allows users to share a wide pletora of distributed computational resources regardless of their geographical location. Up to now, the high security policy requested in order to access distributed computing resources has been a rather big limiting factor when trying to broaden the usage of Grids into a wide community of users. Grid security is indeed based on the Public Key Infrastructure (PKI) of X.509 certificates and the procedure to get and manage those certificates is unfortunately not straightforward. A first step to make Grids more appealing for new users has recently been achieved with the adoption of robot certificates. Methods Robot certificates have recently been introduced to perform automated tasks on Grids on behalf of users. They are extremely useful for instance to automate grid service monitoring, data processing production, distributed data collection systems. Basically these certificates can be used to identify a person responsible for an unattended service or process acting as client and/or server. Robot certificates can be installed on a smart card and used behind a portal by everyone interested in running the related applications in a Grid environment using a user-friendly graphic interface. In this work, the GENIUS Grid Portal, powered by EnginFrame, has been extended in order to support the new authentication based on the adoption of these robot certificates. Results The work carried out and reported in this manuscript is particularly relevant for all users who are not familiar with personal digital certificates and the technical aspects of the Grid Security Infrastructure (GSI). The valuable benefits introduced by robot certificates in e-Science can so be extended to users belonging to several scientific domains, providing an asset in raising Grid awareness to a wide number of potential users. Conclusion The adoption of Grid portals extended with robot certificates, can really contribute to creating transparent access to computational resources of Grid Infrastructures, enhancing the spread of this new paradigm in researchers' working life to address new global scientific challenges. The evaluated solution can of course be extended to other portals, applications and scientific communities. PMID:19534747

The GENIUS Grid Portal and robot certificates: a new tool for e-Science.

PubMed

Barbera, Roberto; Donvito, Giacinto; Falzone, Alberto; La Rocca, Giuseppe; Milanesi, Luciano; Maggi, Giorgio Pietro; Vicario, Saverio

2009-06-16

Grid technology is the computing model which allows users to share a wide pletora of distributed computational resources regardless of their geographical location. Up to now, the high security policy requested in order to access distributed computing resources has been a rather big limiting factor when trying to broaden the usage of Grids into a wide community of users. Grid security is indeed based on the Public Key Infrastructure (PKI) of X.509 certificates and the procedure to get and manage those certificates is unfortunately not straightforward. A first step to make Grids more appealing for new users has recently been achieved with the adoption of robot certificates. Robot certificates have recently been introduced to perform automated tasks on Grids on behalf of users. They are extremely useful for instance to automate grid service monitoring, data processing production, distributed data collection systems. Basically these certificates can be used to identify a person responsible for an unattended service or process acting as client and/or server. Robot certificates can be installed on a smart card and used behind a portal by everyone interested in running the related applications in a Grid environment using a user-friendly graphic interface. In this work, the GENIUS Grid Portal, powered by EnginFrame, has been extended in order to support the new authentication based on the adoption of these robot certificates. The work carried out and reported in this manuscript is particularly relevant for all users who are not familiar with personal digital certificates and the technical aspects of the Grid Security Infrastructure (GSI). The valuable benefits introduced by robot certificates in e-Science can so be extended to users belonging to several scientific domains, providing an asset in raising Grid awareness to a wide number of potential users. The adoption of Grid portals extended with robot certificates, can really contribute to creating transparent access to computational resources of Grid Infrastructures, enhancing the spread of this new paradigm in researchers' working life to address new global scientific challenges. The evaluated solution can of course be extended to other portals, applications and scientific communities.

Numerical simulation of steady three-dimensional flows in axial turbomachinery bladerows

NASA Astrophysics Data System (ADS)

Basson, Anton Herman

The formulation for and application of a numerical model for low Mach number steady three-dimensional flows in axial turbomachinery blade rows is presented. The formulation considered here includes an efficient grid generation scheme (particularly suited to computational grids for the analysis of turbulent turbomachinery flows) and a semi-implicit, pressure-based computational fluid dynamics scheme that directly includes artificial dissipation, applicable to viscous and inviscid flows. The grid generation technique uses a combination of algebraic and elliptic methods, in conjunction with the Minimal Residual Method, to economically generate smooth structured grids. For typical H-grids in turbomachinery bladerows, when compared to a purely elliptic grid generation scheme, the presented grid generation scheme produces grids with much improved smoothness near the leading and trailing edges, allows the use of small near wall grid spacing required by low Reynolds number turbulence models, and maintains orthogonality of the grid near the solid boundaries even for high flow angle cascades. A specialized embedded H-grid for application particularly to tip clearance flows is presented. This topology smoothly discretizes the domain without modifying the tip shape, while requiring only minor modifications to H-grid flow solvers. Better quantitative modeling of the tip clearance vortex structure than that obtained with a pinched tip approximation is demonstrated. The formulation of artificial dissipation terms for a semi-implicit, pressure-based (SIMPLE type) flow solver, is presented. It is applied to both the Euler and the Navier-Stokes equations, expressed in generalized coordinates using a non-staggered grid. This formulation is compared to some SIMPLE and time marching formulations, revealing the artificial dissipation inherent in some commonly used semi-implicit formulations. The effect of the amount of dissipation on the accuracy of the solution and the convergence rate is quantitatively demonstrated for a number of flow cases. The ability of the formulation to model complex steady turbomachinery flows is demonstrated, e.g. for pressure driven secondary flows, turbine nozzle wakes, turbulent boundary layers. The formulation's modeling of blade surface heat transfer is assessed. The numerical model is used to investigate the structure of phenomena associated with tip clearance flows in a turbine nozzle.

To Grid or Not to Grid… Precipitation Data and Hydrological Modeling in the Khangai Mountain Region of Mongolia

NASA Astrophysics Data System (ADS)

Venable, N. B. H.; Fassnacht, S. R.; Adyabadam, G.

2014-12-01

Precipitation data in semi-arid and mountainous regions is often spatially and temporally sparse, yet it is a key variable needed to drive hydrological models. Gridded precipitation datasets provide a spatially and temporally coherent alternative to the use of point-based station data, but in the case of Mongolia, may not be constructed from all data available from government data sources, or may only be available at coarse resolutions. To examine the uncertainty associated with the use of gridded and/or point precipitation data, monthly water balance models of three river basins across forest steppe (the Khoid Tamir River at Ikhtamir), steppe (the Baidrag River at Bayanburd), and desert steppe (the Tuin River at Bogd) ecozones in the Khangai Mountain Region of Mongolia were compared. The models were forced over a 10-year period from 2001-2010, with gridded temperature and precipitation data at a 0.5 x 0.5 degree resolution. These results were compared to modeling using an interpolated hybrid of the gridded data and additional point data recently gathered from government sources; and with point data from the nearest meteorological station to the streamflow gage of choice. Goodness-of-fit measures including the Nash-Sutcliff Efficiency statistic, the percent bias, and the RMSE-observations standard deviation ratio were used to assess model performance. The results were mixed with smaller differences between the two gridded products as compared to the differences between gridded products and station data. The largest differences in precipitation inputs and modeled runoff amounts occurred between the two gridded datasets and station data in the desert steppe (Tuin), and the smallest differences occurred in the forest steppe (Khoid Tamir) and steppe (Baidrag). Mean differences between water balance model results are generally smaller than mean differences in the initial input data over the period of record. Seasonally, larger differences in gridded versus station-based precipitation products and modeled outputs occur in summer in the desert-steppe, and in spring in the forest steppe. Choice of precipitation data source in terms of gridded or point-based data directly affects model outcomes with greater uncertainty noted on a seasonal basis across ecozones of the Khangai.

Description of the F-16XL Geometry and Computational Grids Used in CAWAPI

NASA Technical Reports Server (NTRS)

Boelens, O. J.; Badcock, K. J.; Gortz, S.; Morton, S.; Fritz, W.; Karman, S. L., Jr.; Michal, T.; Lamar, J. E.

2009-01-01

The objective of the Cranked-Arrow Wing Aerodynamics Project International (CAWAPI) was to allow a comprehensive validation of Computational Fluid Dynamics methods against the CAWAP flight database. A major part of this work involved the generation of high-quality computational grids. Prior to the grid generation an IGES file containing the air-tight geometry of the F-16XL aircraft was generated by a cooperation of the CAWAPI partners. Based on this geometry description both structured and unstructured grids have been generated. The baseline structured (multi-block) grid (and a family of derived grids) has been generated by the National Aerospace Laboratory NLR. Although the algorithms used by NLR had become available just before CAWAPI and thus only a limited experience with their application to such a complex configuration had been gained, a grid of good quality was generated well within four weeks. This time compared favourably with that required to produce the unstructured grids in CAWAPI. The baseline all-tetrahedral and hybrid unstructured grids has been generated at NASA Langley Research Center and the USAFA, respectively. To provide more geometrical resolution, trimmed unstructured grids have been generated at EADS-MAS, the UTSimCenter, Boeing Phantom Works and KTH/FOI. All grids generated within the framework of CAWAPI will be discussed in the article. Both results obtained on the structured grids and the unstructured grids showed a significant improvement in agreement with flight test data in comparison with those obtained on the structured multi-block grid used during CAWAP.

Accuracy of frame-based stereotactic depth electrode implantation during craniotomy for subdural grid placement.

PubMed

Munyon, Charles N; Koubeissi, Mohamad Z; Syed, Tanvir U; Lüders, Hans O; Miller, Jonathan P

2013-01-01

Frame-based stereotaxy and open craniotomy may seem mutually exclusive, but invasive electrophysiological monitoring can require broad sampling of the cortex and precise targeting of deeper structures. The purpose of this study is to describe simultaneous frame-based insertion of depth electrodes and craniotomy for placement of subdural grids through a single surgical field and to determine the accuracy of depth electrodes placed using this technique. A total of 6 patients with intractable epilepsy underwent placement of a stereotactic frame with the center of the planned cranial flap equidistant from the fixation posts. After volumetric imaging, craniotomy for placement of subdural grids was performed. Depth electrodes were placed using frame-based stereotaxy. Postoperative CT determined the accuracy of electrode placement. A total of 31 depth electrodes were placed. Mean distance of distal electrode contact from the target was 1.0 ± 0.15 mm. Error was correlated to distance to target, with an additional 0.35 mm error for each centimeter (r = 0.635, p < 0.001); when corrected, there was no difference in accuracy based on target structure or method of placement (prior to craniotomy vs. through grid, p = 0.23). The described technique for craniotomy through a stereotactic frame allows placement of subdural grids and depth electrodes without sacrificing the accuracy of a frame or requiring staged procedures.

Functional Equivalence Acceptance Testing of FUN3D for Entry Descent and Landing Applications

NASA Technical Reports Server (NTRS)

Gnoffo, Peter A.; Wood, William A.; Kleb, William L.; Alter, Stephen J.; Glass, Christopher E.; Padilla, Jose F.; Hammond, Dana P.; White, Jeffery A.

2013-01-01

The functional equivalence of the unstructured grid code FUN3D to the the structured grid code LAURA (Langley Aerothermodynamic Upwind Relaxation Algorithm) is documented for applications of interest to the Entry, Descent, and Landing (EDL) community. Examples from an existing suite of regression tests are used to demonstrate the functional equivalence, encompassing various thermochemical models and vehicle configurations. Algorithm modifications required for the node-based unstructured grid code (FUN3D) to reproduce functionality of the cell-centered structured code (LAURA) are also documented. Challenges associated with computation on tetrahedral grids versus computation on structured-grid derived hexahedral systems are discussed.

S3D: An interactive surface grid generation tool

NASA Technical Reports Server (NTRS)

Luh, Raymond Ching-Chung; Pierce, Lawrence E.; Yip, David

1992-01-01

S3D, an interactive software tool for surface grid generation, is described. S3D provides the means with which a geometry definition based either on a discretized curve set or a rectangular set can be quickly processed towards the generation of a surface grid for computational fluid dynamics (CFD) applications. This is made possible as a result of implementing commonly encountered surface gridding tasks in an environment with a highly efficient and user friendly graphical interface. Some of the more advanced features of S3D include surface-surface intersections, optimized surface domain decomposition and recomposition, and automated propagation of edge distributions to surrounding grids.

Grid Integration of Offshore Wind | Wind | NREL

Science.gov Websites

. Photograph of a wind turbine in the ocean. Located about 10 kilometers off the coast of Arklow, Ireland, the Grid Integration of Offshore Wind Grid Integration of Offshore Wind Much can be learned from the existing land-based integration research for handling the variability and uncertainty of the wind resource

The ARM Best Estimate 2-dimensional Gridded Surface

DOE Data Explorer

Xie,Shaocheng; Qi, Tang

2015-06-15

The ARM Best Estimate 2-dimensional Gridded Surface (ARMBE2DGRID) data set merges together key surface measurements at the Southern Great Plains (SGP) sites and interpolates the data to a regular 2D grid to facilitate data application. Data from the original site locations can be found in the ARM Best Estimate Station-based Surface (ARMBESTNS) data set.

Glossary of AWS Acrinabs. Acronyms, Initialisms, and Abbreviations Commonly Used in Air Weather Service

DTIC Science & Technology

1991-01-01

Foundation FYDP ......... Five Year Defense Plan FSI ............ Fog Stability Index 17 G G ................ gravity, giga- GISM ......... Gridded ...Global Circulation Model GOES-TAP GOES imagery processing & dissemination system GCS .......... grid course GOFS ........ Global Ocean Flux Study GD...Analysis Support System Complex Systems GRID .......... Global Resource Information Data -Base GEMAG ..... geomagnetic GRIST..... grazing-incidence solar

The three-dimensional Multi-Block Advanced Grid Generation System (3DMAGGS)

NASA Technical Reports Server (NTRS)

Alter, Stephen J.; Weilmuenster, Kenneth J.

1993-01-01

As the size and complexity of three dimensional volume grids increases, there is a growing need for fast and efficient 3D volumetric elliptic grid solvers. Present day solvers are limited by computational speed and do not have all the capabilities such as interior volume grid clustering control, viscous grid clustering at the wall of a configuration, truncation error limiters, and convergence optimization residing in one code. A new volume grid generator, 3DMAGGS (Three-Dimensional Multi-Block Advanced Grid Generation System), which is based on the 3DGRAPE code, has evolved to meet these needs. This is a manual for the usage of 3DMAGGS and contains five sections, including the motivations and usage, a GRIDGEN interface, a grid quality analysis tool, a sample case for verifying correct operation of the code, and a comparison to both 3DGRAPE and GRIDGEN3D. Since it was derived from 3DGRAPE, this technical memorandum should be used in conjunction with the 3DGRAPE manual (NASA TM-102224).

Critical Infrastructure Protection: EMP Impacts on the U.S. Electric Grid

NASA Astrophysics Data System (ADS)

Boston, Edwin J., Jr.

The purpose of this research is to identify the United States electric grid infrastructure systems vulnerabilities to electromagnetic pulse attacks and the cyber-based impacts of those vulnerabilities to the electric grid. Additionally, the research identifies multiple defensive strategies designed to harden the electric grid against electromagnetic pulse attack that include prevention, mitigation and recovery postures. Research results confirm the importance of the electric grid to the United States critical infrastructures system and that an electromagnetic pulse attack against the electric grid could result in electric grid degradation, critical infrastructure(s) damage and the potential for societal collapse. The conclusions of this research indicate that while an electromagnetic pulse attack against the United States electric grid could have catastrophic impacts on American society, there are currently many defensive strategies under consideration designed to prevent, mitigate and or recover from an electromagnetic pulse attack. However, additional research is essential to further identify future target hardening opportunities, efficient implementation strategies and funding resources.

FUN3D and CFL3D Computations for the First High Lift Prediction Workshop

NASA Technical Reports Server (NTRS)

Park, Michael A.; Lee-Rausch, Elizabeth M.; Rumsey, Christopher L.

2011-01-01

Two Reynolds-averaged Navier-Stokes codes were used to compute flow over the NASA Trapezoidal Wing at high lift conditions for the 1st AIAA CFD High Lift Prediction Workshop, held in Chicago in June 2010. The unstructured-grid code FUN3D and the structured-grid code CFL3D were applied to several different grid systems. The effects of code, grid system, turbulence model, viscous term treatment, and brackets were studied. The SST model on this configuration predicted lower lift than the Spalart-Allmaras model at high angles of attack; the Spalart-Allmaras model agreed better with experiment. Neglecting viscous cross-derivative terms caused poorer prediction in the wing tip vortex region. Output-based grid adaptation was applied to the unstructured-grid solutions. The adapted grids better resolved wake structures and reduced flap flow separation, which was also observed in uniform grid refinement studies. Limitations of the adaptation method as well as areas for future improvement were identified.

Fault tolerance in computational grids: perspectives, challenges, and issues.

PubMed

Haider, Sajjad; Nazir, Babar

2016-01-01

Computational grids are established with the intention of providing shared access to hardware and software based resources with special reference to increased computational capabilities. Fault tolerance is one of the most important issues faced by the computational grids. The main contribution of this survey is the creation of an extended classification of problems that incur in the computational grid environments. The proposed classification will help researchers, developers, and maintainers of grids to understand the types of issues to be anticipated. Moreover, different types of problems, such as omission, interaction, and timing related have been identified that need to be handled on various layers of the computational grid. In this survey, an analysis and examination is also performed pertaining to the fault tolerance and fault detection mechanisms. Our conclusion is that a dependable and reliable grid can only be established when more emphasis is on fault identification. Moreover, our survey reveals that adaptive and intelligent fault identification, and tolerance techniques can improve the dependability of grid working environments.

Position Papers for the First Workshop on Principles and Practice of Constraint Programming Held in Newport, Rhode Island on April 28-30, 1993

DTIC Science & Technology

1993-04-30

There are alternative methods to MBB’s, based on decomposition of space into disjoint cells. These include uniform grid method [Fr84], quadtree-based...space. The IIn grid and quadtree methods there is a trade off between the resolution of the cells (and thus quantity of the cells) and the effectiveness...Mathematics, 13, pp. 221-229, 1983. 9 IFr84] W.R. Franklin, Adaptive grids for geometric operations, Cartographica 21, 2 g 3, pp. 160-167, 1984. (Gun87

A Novel Particle Swarm Optimization Approach for Grid Job Scheduling

NASA Astrophysics Data System (ADS)

Izakian, Hesam; Tork Ladani, Behrouz; Zamanifar, Kamran; Abraham, Ajith

This paper represents a Particle Swarm Optimization (PSO) algorithm, for grid job scheduling. PSO is a population-based search algorithm based on the simulation of the social behavior of bird flocking and fish schooling. Particles fly in problem search space to find optimal or near-optimal solutions. In this paper we used a PSO approach for grid job scheduling. The scheduler aims at minimizing makespan and flowtime simultaneously. Experimental studies show that the proposed novel approach is more efficient than the PSO approach reported in the literature.

Efficient Development of High Fidelity Structured Volume Grids for Hypersonic Flow Simulations

NASA Technical Reports Server (NTRS)

Alter, Stephen J.

2003-01-01

A new technique for the control of grid line spacing and intersection angles of a structured volume grid, using elliptic partial differential equations (PDEs) is presented. Existing structured grid generation algorithms make use of source term hybridization to provide control of grid lines, imposing orthogonality implicitly at the boundary and explicitly on the interior of the domain. A bridging function between the two types of grid line control is typically used to blend the different orthogonality formulations. It is shown that utilizing such a bridging function with source term hybridization can result in the excessive use of computational resources and diminishes robustness. A new approach, Anisotropic Lagrange Based Trans-Finite Interpolation (ALBTFI), is offered as a replacement to source term hybridization. The ALBTFI technique captures the essence of the desired grid controls while improving the convergence rate of the elliptic PDEs when compared with source term hybridization. Grid generation on a blunt cone and a Shuttle Orbiter is used to demonstrate and assess the ALBTFI technique, which is shown to be as much as 50% faster, more robust, and produces higher quality grids than source term hybridization.

Three-dimensional hybrid grid generation using advancing front techniques

NASA Technical Reports Server (NTRS)

Steinbrenner, John P.; Noack, Ralph W.

1995-01-01

A new 3-dimensional hybrid grid generation technique has been developed, based on ideas of advancing fronts for both structured and unstructured grids. In this approach, structured grids are first generate independently around individual components of the geometry. Fronts are initialized on these structure grids, and advanced outward so that new cells are extracted directly from the structured grids. Employing typical advancing front techniques, cells are rejected if they intersect the existing front or fail other criteria When no more viable structured cells exist further cells are advanced in an unstructured manner to close off the overall domain, resulting in a grid of 'hybrid' form. There are two primary advantages to the hybrid formulation. First, generating blocks with limited regard to topology eliminates the bottleneck encountered when a multiple block system is used to fully encapsulate a domain. Individual blocks may be generated free of external constraints, which will significantly reduce the generation time. Secondly, grid points near the body (presumably with high aspect ratio) will still maintain a structured (non-triangular or tetrahedral) character, thereby maximizing grid quality and solution accuracy near the surface.

Elliptic surface grid generation on minimal and parmetrized surfaces

NASA Technical Reports Server (NTRS)

Spekreijse, S. P.; Nijhuis, G. H.; Boerstoel, J. W.

1995-01-01

An elliptic grid generation method is presented which generates excellent boundary conforming grids in domains in 2D physical space. The method is based on the composition of an algebraic and elliptic transformation. The composite mapping obeys the familiar Poisson grid generation system with control functions specified by the algebraic transformation. New expressions are given for the control functions. Grid orthogonality at the boundary is achieved by modification of the algebraic transformation. It is shown that grid generation on a minimal surface in 3D physical space is in fact equivalent to grid generation in a domain in 2D physical space. A second elliptic grid generation method is presented which generates excellent boundary conforming grids on smooth surfaces. It is assumed that the surfaces are parametrized and that the grid only depends on the shape of the surface and is independent of the parametrization. Concerning surface modeling, it is shown that bicubic Hermite interpolation is an excellent method to generate a smooth surface which is passing through a given discrete set of control points. In contrast to bicubic spline interpolation, there is extra freedom to model the tangent and twist vectors such that spurious oscillations are prevented.

Interoperability of GADU in using heterogeneous Grid resources for bioinformatics applications.

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

Sulakhe, D.; Rodriguez, A.; Wilde, M.

2008-03-01

Bioinformatics tools used for efficient and computationally intensive analysis of genetic sequences require large-scale computational resources to accommodate the growing data. Grid computational resources such as the Open Science Grid and TeraGrid have proved useful for scientific discovery. The genome analysis and database update system (GADU) is a high-throughput computational system developed to automate the steps involved in accessing the Grid resources for running bioinformatics applications. This paper describes the requirements for building an automated scalable system such as GADU that can run jobs on different Grids. The paper describes the resource-independent configuration of GADU using the Pegasus-based virtual datamore » system that makes high-throughput computational tools interoperable on heterogeneous Grid resources. The paper also highlights the features implemented to make GADU a gateway to computationally intensive bioinformatics applications on the Grid. The paper will not go into the details of problems involved or the lessons learned in using individual Grid resources as it has already been published in our paper on genome analysis research environment (GNARE) and will focus primarily on the architecture that makes GADU resource independent and interoperable across heterogeneous Grid resources.« less

OxfordGrid: a web interface for pairwise comparative map views.

PubMed

Yang, Hongyu; Gingle, Alan R

2005-12-01

OxfordGrid is a web application and database schema for storing and interactively displaying genetic map data in a comparative, dot-plot, fashion. Its display is composed of a matrix of cells, each representing a pairwise comparison of mapped probe data for two linkage groups or chromosomes. These are arranged along the axes with one forming grid columns and the other grid rows with the degree and pattern of synteny/colinearity between the two linkage groups manifested in the cell's dot density and structure. A mouse click over the selected grid cell launches an image map-based display for the selected cell. Both individual and linear groups of mapped probes can be selected and displayed. Also, configurable links can be used to access other web resources for mapped probe information. OxfordGrid is implemented in C#/ASP.NET and the package, including MySQL schema creation scripts, is available at ftp://cggc.agtec.uga.edu/OxfordGrid/.

An electrical betweenness approach for vulnerability assessment of power grids considering the capacity of generators and load

NASA Astrophysics Data System (ADS)

Wang, Kai; Zhang, Bu-han; Zhang, Zhe; Yin, Xiang-gen; Wang, Bo

2011-11-01

Most existing research on the vulnerability of power grids based on complex networks ignores the electrical characteristics and the capacity of generators and load. In this paper, the electrical betweenness is defined by considering the maximal demand of load and the capacity of generators in power grids. The loss of load, which reflects the ability of power grids to provide sufficient power to customers, is introduced to measure the vulnerability together with the size of the largest cluster. The simulation results of the IEEE-118 bus system and the Central China Power Grid show that the cumulative distributions of node electrical betweenness follow a power-law and that the nodes with high electrical betweenness play critical roles in both topological structure and power transmission of power grids. The results prove that the model proposed in this paper is effective for analyzing the vulnerability of power grids.

Two-boundary grid generation for the solution of the three dimensional compressible Navier-Stokes equations. Ph.D. Thesis - Old Dominion Univ.

NASA Technical Reports Server (NTRS)

Smith, R. E.

1981-01-01

A grid generation technique called the two boundary technique is developed and applied for the solution of the three dimensional Navier-Stokes equations. The Navier-Stokes equations are transformed from a cartesian coordinate system to a computational coordinate system, and the grid generation technique provides the Jacobian matrix describing the transformation. The two boundary technique is based on algebraically defining two distinct boundaries of a flow domain and the distribution of the grid is achieved by applying functions to the uniform computational grid which redistribute the computational independent variables and consequently concentrate or disperse the grid points in the physical domain. The Navier-Stokes equations are solved using a MacCormack time-split technique. Grids and supersonic laminar flow solutions are obtained for a family of three dimensional corners and two spike-nosed bodies.

SU-E-P-30: Clinical Applications of Spatially Fractionated Radiation Therapy (GRID) Using Helical Tomotherapy

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

Zhang, X; Liang, X; Penagaricano, J

2015-06-15

Purpose: To present the first clinical applications of Helical Tomotherapy-based spatially fractionated radiotherapy (HT-GRID) for deep seated tumors and associated dosimetric study. Methods: Ten previously treated GRID patients were selected (5 HT-GRID and 5 LINAC-GRID using a commercially available GRID block). Each case was re-planned either in HT-GRID or LINAC-GRID for a total of 10 plans for both techniques using same prescribed dose of 20 Gy to maximum point dose of GRID GTV. For TOMO-GRID, a programmable virtual TOMOGRID template mimicking a GRID pattern was generated. Dosimetric parameters compared included: GRID GTV mean dose (Dmean) and equivalent uniform dose (EUD),more » GRID GTV dose inhomogeneity (Ratio(valley/peak)), normal tissue Dmean and EUD, and other organs-at-risk(OARs) doses. Results: The median tumor volume was 634 cc, ranging from 182 to 4646 cc. Median distance from skin to the deepest part of tumor was 22cm, ranging from 8.9 to 38cm. The median GRID GTV Dmean and EUD was 10.65Gy (9.8–12.5Gy) and 7.62Gy (4.31–11.06Gy) for HT-GRID and was 6.73Gy (4.44–8.44Gy) and 3.95Gy (0.14–4.2Gy) for LINAC-GRID. The median Ratio(valley/peak) was 0.144(0.05–0.29) for HT-GRID and was 0.055(0.0001–0.14) for LINAC-GRID. For normal tissue in HT-GRID, the median Dmean and EUD was 1.24Gy (0.34–2.54Gy) and 5.45 Gy(3.45–6.89Gy) and was 0.61 Gy(0.11–1.52Gy) and 6Gy(4.45–6.82Gy) for LINAC-GRID. The OAR doses were comparable between the HT-GRID and LINAC-GRID. However, in some cases it was not possible to avoid a critical structure in LINAC-GRID; while HT-GRID can spare more tissue doses for certain critical structures. Conclusion: HT-GRID delivers higher GRID GTV Dmean, EUD and Ratio(valley/peak) compared to LINAC-GRID. HT-GRID delivers higher Dmean and lower EUD for normal tissue compared to LINAC-GRID. TOMOGRID template can be highly patient-specific and allows adjustment of the GRID pattern to different tumor sizes and shapes when they are deeply-seated and cannot be safely treated with LINAC-GRID.« less

eScience for molecular-scale simulations and the eMinerals project.

PubMed

Salje, E K H; Artacho, E; Austen, K F; Bruin, R P; Calleja, M; Chappell, H F; Chiang, G-T; Dove, M T; Frame, I; Goodwin, A L; Kleese van Dam, K; Marmier, A; Parker, S C; Pruneda, J M; Todorov, I T; Trachenko, K; Tyer, R P; Walker, A M; White, T O H

2009-03-13

We review the work carried out within the eMinerals project to develop eScience solutions that facilitate a new generation of molecular-scale simulation work. Technological developments include integration of compute and data systems, developing of collaborative frameworks and new researcher-friendly tools for grid job submission, XML data representation, information delivery, metadata harvesting and metadata management. A number of diverse science applications will illustrate how these tools are being used for large parameter-sweep studies, an emerging type of study for which the integration of computing, data and collaboration is essential.

The spectral element method (SEM) on variable-resolution grids: evaluating grid sensitivity and resolution-aware numerical viscosity

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

Guba, O.; Taylor, M. A.; Ullrich, P. A.

2014-11-27

We evaluate the performance of the Community Atmosphere Model's (CAM) spectral element method on variable-resolution grids using the shallow-water equations in spherical geometry. We configure the method as it is used in CAM, with dissipation of grid scale variance, implemented using hyperviscosity. Hyperviscosity is highly scale selective and grid independent, but does require a resolution-dependent coefficient. For the spectral element method with variable-resolution grids and highly distorted elements, we obtain the best results if we introduce a tensor-based hyperviscosity with tensor coefficients tied to the eigenvalues of the local element metric tensor. The tensor hyperviscosity is constructed so that, formore » regions of uniform resolution, it matches the traditional constant-coefficient hyperviscosity. With the tensor hyperviscosity, the large-scale solution is almost completely unaffected by the presence of grid refinement. This later point is important for climate applications in which long term climatological averages can be imprinted by stationary inhomogeneities in the truncation error. We also evaluate the robustness of the approach with respect to grid quality by considering unstructured conforming quadrilateral grids generated with a well-known grid-generating toolkit and grids generated by SQuadGen, a new open source alternative which produces lower valence nodes.« less

The spectral element method on variable resolution grids: evaluating grid sensitivity and resolution-aware numerical viscosity

DOE PAGES

Guba, O.; Taylor, M. A.; Ullrich, P. A.; ...

2014-06-25

We evaluate the performance of the Community Atmosphere Model's (CAM) spectral element method on variable resolution grids using the shallow water equations in spherical geometry. We configure the method as it is used in CAM, with dissipation of grid scale variance implemented using hyperviscosity. Hyperviscosity is highly scale selective and grid independent, but does require a resolution dependent coefficient. For the spectral element method with variable resolution grids and highly distorted elements, we obtain the best results if we introduce a tensor-based hyperviscosity with tensor coefficients tied to the eigenvalues of the local element metric tensor. The tensor hyperviscosity ismore » constructed so that for regions of uniform resolution it matches the traditional constant coefficient hyperviscsosity. With the tensor hyperviscosity the large scale solution is almost completely unaffected by the presence of grid refinement. This later point is important for climate applications where long term climatological averages can be imprinted by stationary inhomogeneities in the truncation error. We also evaluate the robustness of the approach with respect to grid quality by considering unstructured conforming quadrilateral grids generated with a well-known grid-generating toolkit and grids generated by SQuadGen, a new open source alternative which produces lower valence nodes.« less

A propagation method with adaptive mesh grid based on wave characteristics for wave optics simulation

NASA Astrophysics Data System (ADS)

Tang, Qiuyan; Wang, Jing; Lv, Pin; Sun, Quan

2015-10-01

Propagation simulation method and choosing mesh grid are both very important to get the correct propagation results in wave optics simulation. A new angular spectrum propagation method with alterable mesh grid based on the traditional angular spectrum method and the direct FFT method is introduced. With this method, the sampling space after propagation is not limited to propagation methods no more, but freely alterable. However, choosing mesh grid on target board influences the validity of simulation results directly. So an adaptive mesh choosing method based on wave characteristics is proposed with the introduced propagation method. We can calculate appropriate mesh grids on target board to get satisfying results. And for complex initial wave field or propagation through inhomogeneous media, we can also calculate and set the mesh grid rationally according to above method. Finally, though comparing with theoretical results, it's shown that the simulation result with the proposed method coinciding with theory. And by comparing with the traditional angular spectrum method and the direct FFT method, it's known that the proposed method is able to adapt to a wider range of Fresnel number conditions. That is to say, the method can simulate propagation results efficiently and correctly with propagation distance of almost zero to infinity. So it can provide better support for more wave propagation applications such as atmospheric optics, laser propagation and so on.

Fast and accurate 3D tensor calculation of the Fock operator in a general basis

NASA Astrophysics Data System (ADS)

Khoromskaia, V.; Andrae, D.; Khoromskij, B. N.

2012-11-01

The present paper contributes to the construction of a “black-box” 3D solver for the Hartree-Fock equation by the grid-based tensor-structured methods. It focuses on the calculation of the Galerkin matrices for the Laplace and the nuclear potential operators by tensor operations using the generic set of basis functions with low separation rank, discretized on a fine N×N×N Cartesian grid. We prove the Ch2 error estimate in terms of mesh parameter, h=O(1/N), that allows to gain a guaranteed accuracy of the core Hamiltonian part in the Fock operator as h→0. However, the commonly used problem adapted basis functions have low regularity yielding a considerable increase of the constant C, hence, demanding a rather large grid-size N of about several tens of thousands to ensure the high resolution. Modern tensor-formatted arithmetics of complexity O(N), or even O(logN), practically relaxes the limitations on the grid-size. Our tensor-based approach allows to improve significantly the standard basis sets in quantum chemistry by including simple combinations of Slater-type, local finite element and other basis functions. Numerical experiments for moderate size organic molecules show efficiency and accuracy of grid-based calculations to the core Hamiltonian in the range of grid parameter N3˜1015.

Design and implementation of a fault-tolerant and dynamic metadata database for clinical trials

NASA Astrophysics Data System (ADS)

Lee, J.; Zhou, Z.; Talini, E.; Documet, J.; Liu, B.

2007-03-01

In recent imaging-based clinical trials, quantitative image analysis (QIA) and computer-aided diagnosis (CAD) methods are increasing in productivity due to higher resolution imaging capabilities. A radiology core doing clinical trials have been analyzing more treatment methods and there is a growing quantity of metadata that need to be stored and managed. These radiology centers are also collaborating with many off-site imaging field sites and need a way to communicate metadata between one another in a secure infrastructure. Our solution is to implement a data storage grid with a fault-tolerant and dynamic metadata database design to unify metadata from different clinical trial experiments and field sites. Although metadata from images follow the DICOM standard, clinical trials also produce metadata specific to regions-of-interest and quantitative image analysis. We have implemented a data access and integration (DAI) server layer where multiple field sites can access multiple metadata databases in the data grid through a single web-based grid service. The centralization of metadata database management simplifies the task of adding new databases into the grid and also decreases the risk of configuration errors seen in peer-to-peer grids. In this paper, we address the design and implementation of a data grid metadata storage that has fault-tolerance and dynamic integration for imaging-based clinical trials.

Semi-implicit integration factor methods on sparse grids for high-dimensional systems

NASA Astrophysics Data System (ADS)

Wang, Dongyong; Chen, Weitao; Nie, Qing

2015-07-01

Numerical methods for partial differential equations in high-dimensional spaces are often limited by the curse of dimensionality. Though the sparse grid technique, based on a one-dimensional hierarchical basis through tensor products, is popular for handling challenges such as those associated with spatial discretization, the stability conditions on time step size due to temporal discretization, such as those associated with high-order derivatives in space and stiff reactions, remain. Here, we incorporate the sparse grids with the implicit integration factor method (IIF) that is advantageous in terms of stability conditions for systems containing stiff reactions and diffusions. We combine IIF, in which the reaction is treated implicitly and the diffusion is treated explicitly and exactly, with various sparse grid techniques based on the finite element and finite difference methods and a multi-level combination approach. The overall method is found to be efficient in terms of both storage and computational time for solving a wide range of PDEs in high dimensions. In particular, the IIF with the sparse grid combination technique is flexible and effective in solving systems that may include cross-derivatives and non-constant diffusion coefficients. Extensive numerical simulations in both linear and nonlinear systems in high dimensions, along with applications of diffusive logistic equations and Fokker-Planck equations, demonstrate the accuracy, efficiency, and robustness of the new methods, indicating potential broad applications of the sparse grid-based integration factor method.

DISTRIBUTED GRID-CONNECTED PHOTOVOLTAIC POWER SYSTEM EMISSION OFFSET ASSESSMENT: STATISTICAL TEST OF SIMULATED- AND MEASURED-BASED DATA

EPA Science Inventory

This study assessed the pollutant emission offset potential of distributed grid-connected photovoltaic (PV) power systems. Computer-simulated performance results were utilized for 211 PV systems located across the U.S. The PV systems' monthly electrical energy outputs were based ...

CHARACTERIZING SPATIAL AND TEMPORAL DYNAMICS: DEVELOPMENT OF A GRID-BASED WATERSHED MERCURY LOADING MODEL

EPA Science Inventory

A distributed grid-based watershed mercury loading model has been developed to characterize spatial and temporal dynamics of mercury from both point and non-point sources. The model simulates flow, sediment transport, and mercury dynamics on a daily time step across a diverse lan...

A water balance based, spatiotemporal evaluation of terrestrial evapotranspiration products across the contiguous United States

USDA-ARS?s Scientific Manuscript database

Accurate gridded estimates of evapotranspiration (ET) are essential to the analysis of terrestrial water budgets. In this study, ET estimates from three gridded energy-balance based products (ETEB) with independent model formations and data forcings are evaluated for their ability to capture long te...

A framework supporting the development of a Grid portal for analysis based on ROI.

PubMed

Ichikawa, K; Date, S; Kaishima, T; Shimojo, S

2005-01-01

In our research on brain function analysis, users require two different simultaneous types of processing: interactive processing to a specific part of data and high-performance batch processing to an entire dataset. The difference between these two types of processing is in whether or not the analysis is for data in the region of interest (ROI). In this study, we propose a Grid portal that has a mechanism to freely assign computing resources to the users on a Grid environment according to the users' two different types of processing requirements. We constructed a Grid portal which integrates interactive processing and batch processing by the following two mechanisms. First, a job steering mechanism controls job execution based on user-tagged priority among organizations with heterogeneous computing resources. Interactive jobs are processed in preference to batch jobs by this mechanism. Second, a priority-based result delivery mechanism that administrates a rank of data significance. The portal ensures a turn-around time of interactive processing by the priority-based job controlling mechanism, and provides the users with quality of services (QoS) for interactive processing. The users can access the analysis results of interactive jobs in preference to the analysis results of batch jobs. The Grid portal has also achieved high-performance computation of MEG analysis with batch processing on the Grid environment. The priority-based job controlling mechanism has been realized to freely assign computing resources to the users' requirements. Furthermore the achievement of high-performance computation contributes greatly to the overall progress of brain science. The portal has thus made it possible for the users to flexibly include the large computational power in what they want to analyze.

Drug search for leishmaniasis: a virtual screening approach by grid computing

NASA Astrophysics Data System (ADS)

Ochoa, Rodrigo; Watowich, Stanley J.; Flórez, Andrés; Mesa, Carol V.; Robledo, Sara M.; Muskus, Carlos

2016-07-01

The trypanosomatid protozoa Leishmania is endemic in 100 countries, with infections causing 2 million new cases of leishmaniasis annually. Disease symptoms can include severe skin and mucosal ulcers, fever, anemia, splenomegaly, and death. Unfortunately, therapeutics approved to treat leishmaniasis are associated with potentially severe side effects, including death. Furthermore, drug-resistant Leishmania parasites have developed in most endemic countries. To address an urgent need for new, safe and inexpensive anti-leishmanial drugs, we utilized the IBM World Community Grid to complete computer-based drug discovery screens (Drug Search for Leishmaniasis) using unique leishmanial proteins and a database of 600,000 drug-like small molecules. Protein structures from different Leishmania species were selected for molecular dynamics (MD) simulations, and a series of conformational "snapshots" were chosen from each MD trajectory to simulate the protein's flexibility. A Relaxed Complex Scheme methodology was used to screen 2000 MD conformations against the small molecule database, producing >1 billion protein-ligand structures. For each protein target, a binding spectrum was calculated to identify compounds predicted to bind with highest average affinity to all protein conformations. Significantly, four different Leishmania protein targets were predicted to strongly bind small molecules, with the strongest binding interactions predicted to occur for dihydroorotate dehydrogenase (LmDHODH; PDB:3MJY). A number of predicted tight-binding LmDHODH inhibitors were tested in vitro and potent selective inhibitors of Leishmania panamensis were identified. These promising small molecules are suitable for further development using iterative structure-based optimization and in vitro/in vivo validation assays.

Drug search for leishmaniasis: a virtual screening approach by grid computing.

PubMed

Ochoa, Rodrigo; Watowich, Stanley J; Flórez, Andrés; Mesa, Carol V; Robledo, Sara M; Muskus, Carlos

2016-07-01

The trypanosomatid protozoa Leishmania is endemic in ~100 countries, with infections causing ~2 million new cases of leishmaniasis annually. Disease symptoms can include severe skin and mucosal ulcers, fever, anemia, splenomegaly, and death. Unfortunately, therapeutics approved to treat leishmaniasis are associated with potentially severe side effects, including death. Furthermore, drug-resistant Leishmania parasites have developed in most endemic countries. To address an urgent need for new, safe and inexpensive anti-leishmanial drugs, we utilized the IBM World Community Grid to complete computer-based drug discovery screens (Drug Search for Leishmaniasis) using unique leishmanial proteins and a database of 600,000 drug-like small molecules. Protein structures from different Leishmania species were selected for molecular dynamics (MD) simulations, and a series of conformational "snapshots" were chosen from each MD trajectory to simulate the protein's flexibility. A Relaxed Complex Scheme methodology was used to screen ~2000 MD conformations against the small molecule database, producing >1 billion protein-ligand structures. For each protein target, a binding spectrum was calculated to identify compounds predicted to bind with highest average affinity to all protein conformations. Significantly, four different Leishmania protein targets were predicted to strongly bind small molecules, with the strongest binding interactions predicted to occur for dihydroorotate dehydrogenase (LmDHODH; PDB:3MJY). A number of predicted tight-binding LmDHODH inhibitors were tested in vitro and potent selective inhibitors of Leishmania panamensis were identified. These promising small molecules are suitable for further development using iterative structure-based optimization and in vitro/in vivo validation assays.

Hybrid Grid Techniques for Propulsion Applications

NASA Technical Reports Server (NTRS)

Koomullil, Roy P.; Soni, Bharat K.; Thornburg, Hugh J.

1996-01-01

During the past decade, computational simulation of fluid flow for propulsion activities has progressed significantly, and many notable successes have been reported in the literature. However, the generation of a high quality mesh for such problems has often been reported as a pacing item. Hence, much effort has been expended to speed this portion of the simulation process. Several approaches have evolved for grid generation. Two of the most common are structured multi-block, and unstructured based procedures. Structured grids tend to be computationally efficient, and have high aspect ratio cells necessary for efficently resolving viscous layers. Structured multi-block grids may or may not exhibit grid line continuity across the block interface. This relaxation of the continuity constraint at the interface is intended to ease the grid generation process, which is still time consuming. Flow solvers supporting non-contiguous interfaces require specialized interpolation procedures which may not ensure conservation at the interface. Unstructured or generalized indexing data structures offer greater flexibility, but require explicit connectivity information and are not easy to generate for three dimensional configurations. In addition, unstructured mesh based schemes tend to be less efficient and it is difficult to resolve viscous layers. Recently hybrid or generalized element solution and grid generation techniques have been developed with the objective of combining the attractive features of both structured and unstructured techniques. In the present work, recently developed procedures for hybrid grid generation and flow simulation are critically evaluated, and compared to existing structured and unstructured procedures in terms of accuracy and computational requirements.

Surfer: An Extensible Pull-Based Framework for Resource Selection and Ranking

NASA Technical Reports Server (NTRS)

Zolano, Paul Z.

2004-01-01

Grid computing aims to connect large numbers of geographically and organizationally distributed resources to increase computational power; resource utilization, and resource accessibility. In order to effectively utilize grids, users need to be connected to the best available resources at any given time. As grids are in constant flux, users cannot be expected to keep up with the configuration and status of the grid, thus they must be provided with automatic resource brokering for selecting and ranking resources meeting constraints and preferences they specify. This paper presents a new OGSI-compliant resource selection and ranking framework called Surfer that has been implemented as part of NASA's Information Power Grid (IPG) project. Surfer is highly extensible and may be integrated into any grid environment by adding information providers knowledgeable about that environment.

Cyber-physical security of Wide-Area Monitoring, Protection and Control in a smart grid environment

PubMed Central

Ashok, Aditya; Hahn, Adam; Govindarasu, Manimaran

2013-01-01

Smart grid initiatives will produce a grid that is increasingly dependent on its cyber infrastructure in order to support the numerous power applications necessary to provide improved grid monitoring and control capabilities. However, recent findings documented in government reports and other literature, indicate the growing threat of cyber-based attacks in numbers and sophistication targeting the nation’s electric grid and other critical infrastructures. Specifically, this paper discusses cyber-physical security of Wide-Area Monitoring, Protection and Control (WAMPAC) from a coordinated cyber attack perspective and introduces a game-theoretic approach to address the issue. Finally, the paper briefly describes how cyber-physical testbeds can be used to evaluate the security research and perform realistic attack-defense studies for smart grid type environments. PMID:25685516

Cyber-physical security of Wide-Area Monitoring, Protection and Control in a smart grid environment.

PubMed

Ashok, Aditya; Hahn, Adam; Govindarasu, Manimaran

2014-07-01

Smart grid initiatives will produce a grid that is increasingly dependent on its cyber infrastructure in order to support the numerous power applications necessary to provide improved grid monitoring and control capabilities. However, recent findings documented in government reports and other literature, indicate the growing threat of cyber-based attacks in numbers and sophistication targeting the nation's electric grid and other critical infrastructures. Specifically, this paper discusses cyber-physical security of Wide-Area Monitoring, Protection and Control (WAMPAC) from a coordinated cyber attack perspective and introduces a game-theoretic approach to address the issue. Finally, the paper briefly describes how cyber-physical testbeds can be used to evaluate the security research and perform realistic attack-defense studies for smart grid type environments.

Vehicle-to-Grid Automatic Load Sharing with Driver Preference in Micro-Grids

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

Wang, Yubo; Nazaripouya, Hamidreza; Chu, Chi-Cheng

Integration of Electrical Vehicles (EVs) with power grid not only brings new challenges for load management, but also opportunities for distributed storage and generation. This paper comprehensively models and analyzes distributed Vehicle-to-Grid (V2G) for automatic load sharing with driver preference. In a micro-grid with limited communications, V2G EVs need to decide load sharing based on their own power and voltage profile. A droop based controller taking into account driver preference is proposed in this paper to address the distributed control of EVs. Simulations are designed for three fundamental V2G automatic load sharing scenarios that include all system dynamics of suchmore » applications. Simulation results demonstrate that active power sharing is achieved proportionally among V2G EVs with consideration of driver preference. In additional, the results also verify the system stability and reactive power sharing analysis in system modelling, which sheds light on large scale V2G automatic load sharing in more complicated cases.« less

Scheduling in Sensor Grid Middleware for Telemedicine Using ABC Algorithm

PubMed Central

Vigneswari, T.; Mohamed, M. A. Maluk

2014-01-01

Advances in microelectromechanical systems (MEMS) and nanotechnology have enabled design of low power wireless sensor nodes capable of sensing different vital signs in our body. These nodes can communicate with each other to aggregate data and transmit vital parameters to a base station (BS). The data collected in the base station can be used to monitor health in real time. The patient wearing sensors may be mobile leading to aggregation of data from different BS for processing. Processing real time data is compute-intensive and telemedicine facilities may not have appropriate hardware to process the real time data effectively. To overcome this, sensor grid has been proposed in literature wherein sensor data is integrated to the grid for processing. This work proposes a scheduling algorithm to efficiently process telemedicine data in the grid. The proposed algorithm uses the popular swarm intelligence algorithm for scheduling to overcome the NP complete problem of grid scheduling. Results compared with other heuristic scheduling algorithms show the effectiveness of the proposed algorithm. PMID:25548557

Pressure wave propagation studies for oscillating cascades

NASA Technical Reports Server (NTRS)

Huff, Dennis L.

1992-01-01

The unsteady flow field around an oscillating cascade of flat plates is studied using a time marching Euler code. Exact solutions based on linear theory serve as model problems to study pressure wave propagation in the numerical solution. The importance of using proper unsteady boundary conditions, grid resolution, and time step is demonstrated. Results show that an approximate non-reflecting boundary condition based on linear theory does a good job of minimizing reflections from the inflow and outflow boundaries and allows the placement of the boundaries to be closer than cases using reflective boundary conditions. Stretching the boundary to dampen the unsteady waves is another way to minimize reflections. Grid clustering near the plates does a better job of capturing the unsteady flow field than cases using uniform grids as long as the CFL number is less than one for a sufficient portion of the grid. Results for various stagger angles and oscillation frequencies show good agreement with linear theory as long as the grid is properly resolved.

An overview of distributed microgrid state estimation and control for smart grids.

PubMed

Rana, Md Masud; Li, Li

2015-02-12

Given the significant concerns regarding carbon emission from the fossil fuels, global warming and energy crisis, the renewable distributed energy resources (DERs) are going to be integrated in the smart grid. This grid can spread the intelligence of the energy distribution and control system from the central unit to the long-distance remote areas, thus enabling accurate state estimation (SE) and wide-area real-time monitoring of these intermittent energy sources. In contrast to the traditional methods of SE, this paper proposes a novel accuracy dependent Kalman filter (KF) based microgrid SE for the smart grid that uses typical communication systems. Then this article proposes a discrete-time linear quadratic regulation to control the state deviations of the microgrid incorporating multiple DERs. Therefore, integrating these two approaches with application to the smart grid forms a novel contributions in green energy and control research communities. Finally, the simulation results show that the proposed KF based microgrid SE and control algorithm provides an accurate SE and control compared with the existing method.

IFCPT S-Duct Grid-Adapted FUN3D Computations for the Third Propulsion Aerodynamics Works

NASA Technical Reports Server (NTRS)

Davis, Zach S.; Park, M. A.

2017-01-01

Contributions of the unstructured Reynolds-averaged Navier-Stokes code, FUN3D, to the 3rd AIAA Propulsion Aerodynamics Workshop are described for the diffusing IFCPT S-Duct. Using workshop-supplied grids, results for the baseline S-Duct, baseline S-Duct with Aerodynamic Interface Plane (AIP) rake hardware, and baseline S-Duct with flow control devices are compared with experimental data and results computed with output-based, off-body grid adaptation in FUN3D. Due to the absence of influential geometry components, total pressure recovery is overpredicted on the baseline S-Duct and S-Duct with flow control vanes when compared to experimental values. An estimate for the exact value of total pressure recovery is derived for these cases given an infinitely refined mesh. When results from output-based mesh adaptation are compared with those computed on workshop-supplied grids, a considerable improvement in predicting total pressure recovery is observed. By including more representative geometry, output-based mesh adaptation compares very favorably with experimental data in terms of predicting the total pressure recovery cost-function; whereas, results computed using the workshop-supplied grids are underpredicted.

[Analysis on difference of richness of traditional Chinese medicine resources in Chongqing based on grid technology].

PubMed

Zhang, Xiao-Bo; Qu, Xian-You; Li, Meng; Wang, Hui; Jing, Zhi-Xian; Liu, Xiang; Zhang, Zhi-Wei; Guo, Lan-Ping; Huang, Lu-Qi

2017-11-01

After the end of the national and local medicine resources census work, a large number of Chinese medicine resources and distribution of data will be summarized. The species richness between the regions is a valid indicator for objective reflection of inter-regional resources of Chinese medicine. Due to the large difference in the size of the county area, the assessment of the intercropping of the resources of the traditional Chinese medicine by the county as a statistical unit will lead to the deviation of the regional abundance statistics. Based on the rule grid or grid statistical methods, the size of the statistical unit due to different can be reduced, the differences in the richness of traditional Chinese medicine resources are caused. Taking Chongqing as an example, based on the existing survey data, the difference of richness of traditional Chinese medicine resources under different grid scale were compared and analyzed. The results showed that the 30 km grid could be selected and the richness of Chinese medicine resources in Chongqing could reflect the objective situation of intercropping resources richness in traditional Chinese medicine better. Copyright© by the Chinese Pharmaceutical Association.

Three-dimensional unstructured grid generation via incremental insertion and local optimization

NASA Technical Reports Server (NTRS)

Barth, Timothy J.; Wiltberger, N. Lyn; Gandhi, Amar S.

1992-01-01

Algorithms for the generation of 3D unstructured surface and volume grids are discussed. These algorithms are based on incremental insertion and local optimization. The present algorithms are very general and permit local grid optimization based on various measures of grid quality. This is very important; unlike the 2D Delaunay triangulation, the 3D Delaunay triangulation appears not to have a lexicographic characterization of angularity. (The Delaunay triangulation is known to minimize that maximum containment sphere, but unfortunately this is not true lexicographically). Consequently, Delaunay triangulations in three-space can result in poorly shaped tetrahedral elements. Using the present algorithms, 3D meshes can be constructed which optimize a certain angle measure, albeit locally. We also discuss the combinatorial aspects of the algorithm as well as implementational details.

Electric vehicle equipment for grid-integrated vehicles

DOEpatents

Kempton, Willett

2013-08-13

Methods, systems, and apparatus for interfacing an electric vehicle with an electric power grid are disclosed. An exemplary apparatus may include a station communication port for interfacing with electric vehicle station equipment (EVSE), a vehicle communication port for interfacing with a vehicle management system (VMS), and a processor coupled to the station communication port and the vehicle communication port to establish communication with the EVSE via the station communication port, receive EVSE attributes from the EVSE, and issue commands to the VMS to manage power flow between the electric vehicle and the EVSE based on the EVSE attributes. An electric vehicle may interface with the grid by establishing communication with the EVSE, receiving the EVSE attributes, and managing power flow between the EVE and the grid based on the EVSE attributes.

Boundary-Layer Stability Analysis of the Mean Flows Obtained Using Unstructured Grids

NASA Technical Reports Server (NTRS)

Liao, Wei; Malik, Mujeeb R.; Lee-Rausch, Elizabeth M.; Li, Fei; Nielsen, Eric J.; Buning, Pieter G.; Chang, Chau-Lyan; Choudhari, Meelan M.

2012-01-01

Boundary-layer stability analyses of mean flows extracted from unstructured-grid Navier- Stokes solutions have been performed. A procedure has been developed to extract mean flow profiles from the FUN3D unstructured-grid solutions. Extensive code-to-code validations have been performed by comparing the extracted mean ows as well as the corresponding stability characteristics to the predictions based on structured-grid solutions. Comparisons are made on a range of problems from a simple at plate to a full aircraft configuration-a modified Gulfstream-III with a natural laminar flow glove. The future aim of the project is to extend the adjoint-based design capability in FUN3D to include natural laminar flow and laminar flow control by integrating it with boundary-layer stability analysis codes, such as LASTRAC.

Parallel grid generation algorithm for distributed memory computers

NASA Technical Reports Server (NTRS)

Moitra, Stuti; Moitra, Anutosh

1994-01-01

A parallel grid-generation algorithm and its implementation on the Intel iPSC/860 computer are described. The grid-generation scheme is based on an algebraic formulation of homotopic relations. Methods for utilizing the inherent parallelism of the grid-generation scheme are described, and implementation of multiple levELs of parallelism on multiple instruction multiple data machines are indicated. The algorithm is capable of providing near orthogonality and spacing control at solid boundaries while requiring minimal interprocessor communications. Results obtained on the Intel hypercube for a blended wing-body configuration are used to demonstrate the effectiveness of the algorithm. Fortran implementations bAsed on the native programming model of the iPSC/860 computer and the Express system of software tools are reported. Computational gains in execution time speed-up ratios are given.

Smart Grids and their Applicability for the Development of the Electricity Sector for Colombia in the year 2050

NASA Astrophysics Data System (ADS)

Viola, J.; Aceros, C.

2016-07-01

Smart Grids are a technology that can be used to implement a sustainable energy scheme of a country. Therefore, this paper proposes the development of a prospective analysis of Smart Grids as a tool to ensure energetic security in Colombia in 2050. Using LEAP software, a base scenario for Colombian energy demand has developed according to current policies, with a time horizon from 2012 to 2050. The energy analysis is based on three scenarios, taking into account the impact of cogeneration in the residential and industrial sector using renewable energy and the power quality indicators. The results show that the implementation of Smart Grids generate energy savings and increasing the coverage of the national electricity system, ensuring energetic security of the country by 2050.

Workflow Management Systems for Molecular Dynamics on Leadership Computers

NASA Astrophysics Data System (ADS)

Wells, Jack; Panitkin, Sergey; Oleynik, Danila; Jha, Shantenu

Molecular Dynamics (MD) simulations play an important role in a range of disciplines from Material Science to Biophysical systems and account for a large fraction of cycles consumed on computing resources. Increasingly science problems require the successful execution of ''many'' MD simulations as opposed to a single MD simulation. There is a need to provide scalable and flexible approaches to the execution of the workload. We present preliminary results on the Titan computer at the Oak Ridge Leadership Computing Facility that demonstrate a general capability to manage workload execution agnostic of a specific MD simulation kernel or execution pattern, and in a manner that integrates disparate grid-based and supercomputing resources. Our results build upon our extensive experience of distributed workload management in the high-energy physics ATLAS project using PanDA (Production and Distributed Analysis System), coupled with recent conceptual advances in our understanding of workload management on heterogeneous resources. We will discuss how we will generalize these initial capabilities towards a more production level service on DOE leadership resources. This research is sponsored by US DOE/ASCR and used resources of the OLCF computing facility.

PyPathway: Python Package for Biological Network Analysis and Visualization.

PubMed

Xu, Yang; Luo, Xiao-Chun

2018-05-01

Life science studies represent one of the biggest generators of large data sets, mainly because of rapid sequencing technological advances. Biological networks including interactive networks and human curated pathways are essential to understand these high-throughput data sets. Biological network analysis offers a method to explore systematically not only the molecular complexity of a particular disease but also the molecular relationships among apparently distinct phenotypes. Currently, several packages for Python community have been developed, such as BioPython and Goatools. However, tools to perform comprehensive network analysis and visualization are still needed. Here, we have developed PyPathway, an extensible free and open source Python package for functional enrichment analysis, network modeling, and network visualization. The network process module supports various interaction network and pathway databases such as Reactome, WikiPathway, STRING, and BioGRID. The network analysis module implements overrepresentation analysis, gene set enrichment analysis, network-based enrichment, and de novo network modeling. Finally, the visualization and data publishing modules enable users to share their analysis by using an easy web application. For package availability, see the first Reference.

Simulation Study of CO2-EOR in Tight Oil Reservoirs with Complex Fracture Geometries

PubMed Central

Zuloaga-Molero, Pavel; Yu, Wei; Xu, Yifei; Sepehrnoori, Kamy; Li, Baozhen

2016-01-01

The recent development of tight oil reservoirs has led to an increase in oil production in the past several years due to the progress in horizontal drilling and hydraulic fracturing. However, the expected oil recovery factor from these reservoirs is still very low. CO2-based enhanced oil recovery is a suitable solution to improve the recovery. One challenge of the estimation of the recovery is to properly model complex hydraulic fracture geometries which are often assumed to be planar due to the limitation of local grid refinement approach. More flexible methods like the use of unstructured grids can significantly increase the computational demand. In this study, we introduce an efficient methodology of the embedded discrete fracture model to explicitly model complex fracture geometries. We build a compositional reservoir model to investigate the effects of complex fracture geometries on performance of CO2 Huff-n-Puff and CO2 continuous injection. The results confirm that the appropriate modelling of the fracture geometry plays a critical role in the estimation of the incremental oil recovery. This study also provides new insights into the understanding of the impacts of CO2 molecular diffusion, reservoir permeability, and natural fractures on the performance of CO2-EOR processes in tight oil reservoirs. PMID:27628131

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

Wiley, J.C.

The author describes a general `hp` finite element method with adaptive grids. The code was based on the work of Oden, et al. The term `hp` refers to the method of spatial refinement (h), in conjunction with the order of polynomials used as a part of the finite element discretization (p). This finite element code seems to handle well the different mesh grid sizes occuring between abuted grids with different resolutions.

A Survey of Shape Parameterization Techniques

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.

1999-01-01

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

Enhancing Deep-Water Low-Resolution Gridded Bathymetry Using Single Image Super-Resolution

NASA Astrophysics Data System (ADS)

Elmore, P. A.; Nock, K.; Bonanno, D.; Smith, L.; Ferrini, V. L.; Petry, F. E.

2017-12-01

We present research to employ single-image super-resolution (SISR) algorithms to enhance knowledge of the seafloor using the 1-minute GEBCO 2014 grid when 100m grids from high-resolution sonar systems are available for training. Our numerical upscaling experiments of x15 upscaling of the GEBCO grid along three areas of the Eastern Pacific Ocean along mid-ocean ridge systems where we have these 100m gridded bathymetry data sets, which we accept as ground-truth. We show that four SISR algorithms can enhance this low-resolution knowledge of bathymetry versus bicubic or Spline-In-Tension algorithms through upscaling under these conditions: 1) rough topography is present in both training and testing areas and 2) the range of depths and features in the training area contains the range of depths in the enhancement area. We quantitatively judged successful SISR enhancement versus bicubic interpolation when Student's hypothesis testing show significant improvement of the root-mean squared error (RMSE) between upscaled bathymetry and 100m gridded ground-truth bathymetry at p < 0.05. In addition, we found evidence that random forest based SISR methods may provide more robust enhancements versus non-forest based SISR algorithms.

High-resolution two-dimensional and three-dimensional modeling of wire grid polarizers and micropolarizer arrays

NASA Astrophysics Data System (ADS)

Vorobiev, Dmitry; Ninkov, Zoran

2017-11-01

Recent advances in photolithography allowed the fabrication of high-quality wire grid polarizers for the visible and near-infrared regimes. In turn, micropolarizer arrays (MPAs) based on wire grid polarizers have been developed and used to construct compact, versatile imaging polarimeters. However, the contrast and throughput of these polarimeters are significantly worse than one might expect based on the performance of large area wire grid polarizers or MPAs, alone. We investigate the parameters that affect the performance of wire grid polarizers and MPAs, using high-resolution two-dimensional and three-dimensional (3-D) finite-difference time-domain simulations. We pay special attention to numerical errors and other challenges that arise in models of these and other subwavelength optical devices. Our tests show that simulations of these structures in the visible and near-IR begin to converge numerically when the mesh size is smaller than ˜4 nm. The performance of wire grid polarizers is very sensitive to the shape, spacing, and conductivity of the metal wires. Using 3-D simulations of micropolarizer "superpixels," we directly study the cross talk due to diffraction at the edges of each micropolarizer, which decreases the contrast of MPAs to ˜200∶1.

Three-dimensional local grid refinement for block-centered finite-difference groundwater models using iteratively coupled shared nodes: A new method of interpolation and analysis of errors

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2004-01-01

This paper describes work that extends to three dimensions the two-dimensional local-grid refinement method for block-centered finite-difference groundwater models of Mehl and Hill [Development and evaluation of a local grid refinement method for block-centered finite-difference groundwater models using shared nodes. Adv Water Resour 2002;25(5):497-511]. In this approach, the (parent) finite-difference grid is discretized more finely within a (child) sub-region. The grid refinement method sequentially solves each grid and uses specified flux (parent) and specified head (child) boundary conditions to couple the grids. Iteration achieves convergence between heads and fluxes of both grids. Of most concern is how to interpolate heads onto the boundary of the child grid such that the physics of the parent-grid flow is retained in three dimensions. We develop a new two-step, "cage-shell" interpolation method based on the solution of the flow equation on the boundary of the child between nodes shared with the parent grid. Error analysis using a test case indicates that the shared-node local grid refinement method with cage-shell boundary head interpolation is accurate and robust, and the resulting code is used to investigate three-dimensional local grid refinement of stream-aquifer interactions. Results reveal that (1) the parent and child grids interact to shift the true head and flux solution to a different solution where the heads and fluxes of both grids are in equilibrium, (2) the locally refined model provided a solution for both heads and fluxes in the region of the refinement that was more accurate than a model without refinement only if iterations are performed so that both heads and fluxes are in equilibrium, and (3) the accuracy of the coupling is limited by the parent-grid size - A coarse parent grid limits correct representation of the hydraulics in the feedback from the child grid.

Silicon nitride grids are compatible with correlative negative staining electron microscopy and tip-enhanced Raman spectroscopy for use in the detection of micro-organisms.

PubMed

Lausch, V; Hermann, P; Laue, M; Bannert, N

2014-06-01

Successive application of negative staining transmission electron microscopy (TEM) and tip-enhanced Raman spectroscopy (TERS) is a new correlative approach that could be used to rapidly and specifically detect and identify single pathogens including bioterrorism-relevant viruses in complex samples. Our objective is to evaluate the TERS-compatibility of commonly used electron microscopy (EM) grids (sample supports), chemicals and negative staining techniques and, if required, to devise appropriate alternatives. While phosphortungstic acid (PTA) is suitable as a heavy metal stain, uranyl acetate, paraformaldehyde in HEPES buffer and alcian blue are unsuitable due to their relatively high Raman scattering. Moreover, the low thermal stability of the carbon-coated pioloform film on copper grids (pioloform grids) negates their utilization. The silicon in the cantilever of the silver-coated atomic force microscope tip used to record TERS spectra suggested that Si-based grids might be employed as alternatives. From all evaluated Si-based TEM grids, the silicon nitride (SiN) grid was found to be best suited, with almost no background Raman signals in the relevant spectral range, a low surface roughness and good particle adhesion properties that could be further improved by glow discharge. Charged SiN grids have excellent particle adhesion properties. The use of these grids in combination with PTA for contrast in the TEM is suitable for subsequent analysis by TERS. The study reports fundamental modifications and optimizations of the negative staining EM method that allows a combination with near-field Raman spectroscopy to acquire a spectroscopic signature from nanoscale biological structures. This should facilitate a more precise diagnosis of single viral particles and other micro-organisms previously localized and visualized in the TEM. © 2014 The Society for Applied Microbiology.

Simulation of Shallow Water Jets with a Unified Element-based Continuous/Discontinuous Galerkin Model with Grid Flexibility on the Sphere

DTIC Science & Technology

2013-01-01

is the derivative of the N th-order Legendre polynomial . Given these definitions, the one-dimensional Lagrange polynomials hi(ξ) are hi(ξ) = − 1 N(N...2. Detail of one interface patch in the northern hemisphere. The high-order Legendre -Gauss-Lobatto (LGL) points are added to the linear grid by...smaller ones by a Lagrange polynomial of order nI . The number of quadrilateral elements and grid points of the final grid are then given by Np = 6(N

Distributed hierarchical control architecture for integrating smart grid assets during normal and disrupted operations

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

Kalsi, Karan; Fuller, Jason C.; Somani, Abhishek

Disclosed herein are representative embodiments of methods, apparatus, and systems for facilitating operation and control of a resource distribution system (such as a power grid). Among the disclosed embodiments is a distributed hierarchical control architecture (DHCA) that enables smart grid assets to effectively contribute to grid operations in a controllable manner, while helping to ensure system stability and equitably rewarding their contribution. Embodiments of the disclosed architecture can help unify the dispatch of these resources to provide both market-based and balancing services.

Information Power Grid (IPG) Tutorial 2003

NASA Technical Reports Server (NTRS)

Meyers, George

2003-01-01

For NASA and the general community today Grid middleware: a) provides tools to access/use data sources (databases, instruments, ...); b) provides tools to access computing (unique and generic); c) Is an enabler of large scale collaboration. Dynamically responding to needs is a key selling point of a grid. Independent resources can be joined as appropriate to solve a problem. Provide tools to enable the building of a frameworks for application. Provide value added service to the NASA user base for utilizing resources on the grid in new and more efficient ways. Provides tools for development of Frameworks.

Filter size definition in anisotropic subgrid models for large eddy simulation on irregular grids

NASA Astrophysics Data System (ADS)

Abbà, Antonella; Campaniello, Dario; Nini, Michele

2017-06-01

The definition of the characteristic filter size to be used for subgrid scales models in large eddy simulation using irregular grids is still an unclosed problem. We investigate some different approaches to the definition of the filter length for anisotropic subgrid scale models and we propose a tensorial formulation based on the inertial ellipsoid of the grid element. The results demonstrate an improvement in the prediction of several key features of the flow when the anisotropicity of the grid is explicitly taken into account with the tensorial filter size.

The importance of topography controlled sub-grid process heterogeneity in distributed hydrological models

NASA Astrophysics Data System (ADS)

Nijzink, R. C.; Samaniego, L.; Mai, J.; Kumar, R.; Thober, S.; Zink, M.; Schäfer, D.; Savenije, H. H. G.; Hrachowitz, M.

2015-12-01

Heterogeneity of landscape features like terrain, soil, and vegetation properties affect the partitioning of water and energy. However, it remains unclear to which extent an explicit representation of this heterogeneity at the sub-grid scale of distributed hydrological models can improve the hydrological consistency and the robustness of such models. In this study, hydrological process complexity arising from sub-grid topography heterogeneity was incorporated in the distributed mesoscale Hydrologic Model (mHM). Seven study catchments across Europe were used to test whether (1) the incorporation of additional sub-grid variability on the basis of landscape-derived response units improves model internal dynamics, (2) the application of semi-quantitative, expert-knowledge based model constraints reduces model uncertainty; and (3) the combined use of sub-grid response units and model constraints improves the spatial transferability of the model. Unconstrained and constrained versions of both, the original mHM and mHMtopo, which allows for topography-based sub-grid heterogeneity, were calibrated for each catchment individually following a multi-objective calibration strategy. In addition, four of the study catchments were simultaneously calibrated and their feasible parameter sets were transferred to the remaining three receiver catchments. In a post-calibration evaluation procedure the probabilities of model and transferability improvement, when accounting for sub-grid variability and/or applying expert-knowledge based model constraints, were assessed on the basis of a set of hydrological signatures. In terms of the Euclidian distance to the optimal model, used as overall measure for model performance with respect to the individual signatures, the model improvement achieved by introducing sub-grid heterogeneity to mHM in mHMtopo was on average 13 %. The addition of semi-quantitative constraints to mHM and mHMtopo resulted in improvements of 13 and 19 % respectively, compared to the base case of the unconstrained mHM. Most significant improvements in signature representations were, in particular, achieved for low flow statistics. The application of prior semi-quantitative constraints further improved the partitioning between runoff and evaporative fluxes. Besides, it was shown that suitable semi-quantitative prior constraints in combination with the transfer function based regularization approach of mHM, can be beneficial for spatial model transferability as the Euclidian distances for the signatures improved on average by 2 %. The effect of semi-quantitative prior constraints combined with topography-guided sub-grid heterogeneity on transferability showed a more variable picture of improvements and deteriorations, but most improvements were observed for low flow statistics.

The importance of topography-controlled sub-grid process heterogeneity and semi-quantitative prior constraints in distributed hydrological models

NASA Astrophysics Data System (ADS)

Nijzink, Remko C.; Samaniego, Luis; Mai, Juliane; Kumar, Rohini; Thober, Stephan; Zink, Matthias; Schäfer, David; Savenije, Hubert H. G.; Hrachowitz, Markus

2016-03-01

Heterogeneity of landscape features like terrain, soil, and vegetation properties affects the partitioning of water and energy. However, it remains unclear to what extent an explicit representation of this heterogeneity at the sub-grid scale of distributed hydrological models can improve the hydrological consistency and the robustness of such models. In this study, hydrological process complexity arising from sub-grid topography heterogeneity was incorporated into the distributed mesoscale Hydrologic Model (mHM). Seven study catchments across Europe were used to test whether (1) the incorporation of additional sub-grid variability on the basis of landscape-derived response units improves model internal dynamics, (2) the application of semi-quantitative, expert-knowledge-based model constraints reduces model uncertainty, and whether (3) the combined use of sub-grid response units and model constraints improves the spatial transferability of the model. Unconstrained and constrained versions of both the original mHM and mHMtopo, which allows for topography-based sub-grid heterogeneity, were calibrated for each catchment individually following a multi-objective calibration strategy. In addition, four of the study catchments were simultaneously calibrated and their feasible parameter sets were transferred to the remaining three receiver catchments. In a post-calibration evaluation procedure the probabilities of model and transferability improvement, when accounting for sub-grid variability and/or applying expert-knowledge-based model constraints, were assessed on the basis of a set of hydrological signatures. In terms of the Euclidian distance to the optimal model, used as an overall measure of model performance with respect to the individual signatures, the model improvement achieved by introducing sub-grid heterogeneity to mHM in mHMtopo was on average 13 %. The addition of semi-quantitative constraints to mHM and mHMtopo resulted in improvements of 13 and 19 %, respectively, compared to the base case of the unconstrained mHM. Most significant improvements in signature representations were, in particular, achieved for low flow statistics. The application of prior semi-quantitative constraints further improved the partitioning between runoff and evaporative fluxes. In addition, it was shown that suitable semi-quantitative prior constraints in combination with the transfer-function-based regularization approach of mHM can be beneficial for spatial model transferability as the Euclidian distances for the signatures improved on average by 2 %. The effect of semi-quantitative prior constraints combined with topography-guided sub-grid heterogeneity on transferability showed a more variable picture of improvements and deteriorations, but most improvements were observed for low flow statistics.

A Micro-Grid Simulator Tool (SGridSim) using Effective Node-to-Node Complex Impedance (EN2NCI) Models

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

Udhay Ravishankar; Milos manic

2013-08-01

This paper presents a micro-grid simulator tool useful for implementing and testing multi-agent controllers (SGridSim). As a common engineering practice it is important to have a tool that simplifies the modeling of the salient features of a desired system. In electric micro-grids, these salient features are the voltage and power distributions within the micro-grid. Current simplified electric power grid simulator tools such as PowerWorld, PowerSim, Gridlab, etc, model only the power distribution features of a desired micro-grid. Other power grid simulators such as Simulink, Modelica, etc, use detailed modeling to accommodate the voltage distribution features. This paper presents a SGridSimmore » micro-grid simulator tool that simplifies the modeling of both the voltage and power distribution features in a desired micro-grid. The SGridSim tool accomplishes this simplified modeling by using Effective Node-to-Node Complex Impedance (EN2NCI) models of components that typically make-up a micro-grid. The term EN2NCI models means that the impedance based components of a micro-grid are modeled as single impedances tied between their respective voltage nodes on the micro-grid. Hence the benefit of the presented SGridSim tool are 1) simulation of a micro-grid is performed strictly in the complex-domain; 2) faster simulation of a micro-grid by avoiding the simulation of detailed transients. An example micro-grid model was built using the SGridSim tool and tested to simulate both the voltage and power distribution features with a total absolute relative error of less than 6%.« less

Formation of Virtual Organizations in Grids: A Game-Theoretic Approach

NASA Astrophysics Data System (ADS)

Carroll, Thomas E.; Grosu, Daniel

The execution of large scale grid applications requires the use of several computational resources owned by various Grid Service Providers (GSPs). GSPs must form Virtual Organizations (VOs) to be able to provide the composite resource to these applications. We consider grids as self-organizing systems composed of autonomous, self-interested GSPs that will organize themselves into VOs with every GSP having the objective of maximizing its profit. We formulate the resource composition among GSPs as a coalition formation problem and propose a game-theoretic framework based on cooperation structures to model it. Using this framework, we design a resource management system that supports the VO formation among GSPs in a grid computing system.

Grid-based precision aim system and method for disrupting suspect objects

DOEpatents

Gladwell, Thomas Scott; Garretson, Justin; Hobart, Clinton G.; Monda, Mark J.

2014-06-10

A system and method for disrupting at least one component of a suspect object is provided. The system has a source for passing radiation through the suspect object, a grid board positionable adjacent the suspect object (the grid board having a plurality of grid areas, the radiation from the source passing through the grid board), a screen for receiving the radiation passing through the suspect object and generating at least one image, a weapon for deploying a discharge, and a targeting unit for displaying the image of the suspect object and aiming the weapon according to a disruption point on the displayed image and deploying the discharge into the suspect object to disable the suspect object.

Tube support grid and spacer therefor

DOEpatents

Ringsmuth, Richard J.; Kaufman, Jay S.

1986-01-01

A tube support grid and spacers therefor provide radially inward preloading of heat exchange tubes to minimize stress upon base welds due to differential thermal expansion. The grid comprises a concentric series of rings and spacers with opposing concave sides for conforming to the tubes and V-shaped ends to provide resilient flexibility. The flexibility aids in assembly and in transmitting seismic vibrations from the tubes to a shroud. The tube support grid may be assembled in place to achieve the desired inwardly radial preloading of the heat exchange tubes. Tab and slot assembly further minimizes stresses in the system. The radii of the grid rings may be preselected to effect the desired radially inward preloading.

Research on control strategy based on fuzzy PR for grid-connected inverter

NASA Astrophysics Data System (ADS)

Zhang, Qian; Guan, Weiguo; Miao, Wen

2018-04-01

In the traditional PI controller, there is static error in tracking ac signals. To solve the problem, the control strategy of a fuzzy PR and the grid voltage feed-forward is proposed. The fuzzy PR controller is to eliminate the static error of the system. It also adjusts parameters of PR controller in real time, which avoids the defect of fixed parameter fixed. The grid voltage feed-forward control can ensure the quality of current and improve the system's anti-interference ability when the grid voltage is distorted. Finally, the simulation results show that the system can output grid current with good quality and also has good dynamic and steady state performance.

Distributed and grid computing projects with research focus in human health.

PubMed

Diomidous, Marianna; Zikos, Dimitrios

2012-01-01

Distributed systems and grid computing systems are used to connect several computers to obtain a higher level of performance, in order to solve a problem. During the last decade, projects use the World Wide Web to aggregate individuals' CPU power for research purposes. This paper presents the existing active large scale distributed and grid computing projects with research focus in human health. There have been found and presented 11 active projects with more than 2000 Processing Units (PUs) each. The research focus for most of them is molecular biology and, specifically on understanding or predicting protein structure through simulation, comparing proteins, genomic analysis for disease provoking genes and drug design. Though not in all cases explicitly stated, common target diseases include research to find cure against HIV, dengue, Duchene dystrophy, Parkinson's disease, various types of cancer and influenza. Other diseases include malaria, anthrax, Alzheimer's disease. The need for national initiatives and European Collaboration for larger scale projects is stressed, to raise the awareness of citizens to participate in order to create a culture of internet volunteering altruism.

Film growth kinetics and electric field patterning during electrospray deposition of block copolymer thin films

NASA Astrophysics Data System (ADS)

Toth, Kristof; Hu, Hanqiong; Choo, Youngwoo; Loewenberg, Michael; Osuji, Chinedum

The delivery of sub-micron droplets of dilute polymer solutions to a heated substrate by electrospray deposition (ESD) enables precisely controlled and continuous growth of block copolymer (BCP) thin films. Here we explore patterned deposition of BCP films by spatially varying the electric field at the substrate using an underlying charged grid, as well as film growth kinetics. Numerical analysis was performed to examine pattern fidelity by considering the trajectories of charged droplets during flight through imposed periodic field variations in the vicinity of the substrate. Our work uncovered an unexpected modality for improving the resolution of the patterning process via stronger field focusing through the use of a second oppositely charged grid beneath a primary focusing array, with an increase in highly localized droplet deposition on the intersecting nodes of the grid. Substrate coverage kinetics are considered for homopolymer deposition in the context of simple kinetic models incorporating temperature and molecular weight dependence of diffusivity. By contrast, film coverage kinetics for block copolymer depositions are additionally convoluted with preferential wetting and thickness-periodicity commensurability effects. NSF GRFP.

Molecular Grid Membranes

DTIC Science & Technology

2008-03-11

D polymerization, interfacial chemistry, Langmuir Blodgett Josef Michl, Thomas Magnera University of Colorado - Boulder Office of Contracts and Grants...the air-water interface using Langmuir - Blodgett methods with a resulting polymer net whose MW weight exceeds 10,000 daltons and methods for assaying...at the air-water interface using Langmuir - Blodgett methods with a resulting polymer net whose MW exceeds 10,000 daltons. (a) Papers published in

Web Proxy Auto Discovery for the WLCG

NASA Astrophysics Data System (ADS)

Dykstra, D.; Blomer, J.; Blumenfeld, B.; De Salvo, A.; Dewhurst, A.; Verguilov, V.

2017-10-01

All four of the LHC experiments depend on web proxies (that is, squids) at each grid site to support software distribution by the CernVM FileSystem (CVMFS). CMS and ATLAS also use web proxies for conditions data distributed through the Frontier Distributed Database caching system. ATLAS & CMS each have their own methods for their grid jobs to find out which web proxies to use for Frontier at each site, and CVMFS has a third method. Those diverse methods limit usability and flexibility, particularly for opportunistic use cases, where an experiment’s jobs are run at sites that do not primarily support that experiment. This paper describes a new Worldwide LHC Computing Grid (WLCG) system for discovering the addresses of web proxies. The system is based on an internet standard called Web Proxy Auto Discovery (WPAD). WPAD is in turn based on another standard called Proxy Auto Configuration (PAC). Both the Frontier and CVMFS clients support this standard. The input into the WLCG system comes from squids registered in the ATLAS Grid Information System (AGIS) and CMS SITECONF files, cross-checked with squids registered by sites in the Grid Configuration Database (GOCDB) and the OSG Information Management (OIM) system, and combined with some exceptions manually configured by people from ATLAS and CMS who operate WLCG Squid monitoring. WPAD servers at CERN respond to http requests from grid nodes all over the world with a PAC file that lists available web proxies, based on IP addresses matched from a database that contains the IP address ranges registered to organizations. Large grid sites are encouraged to supply their own WPAD web servers for more flexibility, to avoid being affected by short term long distance network outages, and to offload the WLCG WPAD servers at CERN. The CERN WPAD servers additionally support requests from jobs running at non-grid sites (particularly for LHC@Home) which they direct to the nearest publicly accessible web proxy servers. The responses to those requests are geographically ordered based on a separate database that maps IP addresses to longitude and latitude.

An Adaptively-Refined, Cartesian, Cell-Based Scheme for the Euler and Navier-Stokes Equations. Ph.D. Thesis - Michigan Univ.

NASA Technical Reports Server (NTRS)

Coirier, William John

1994-01-01

A Cartesian, cell-based scheme for solving the Euler and Navier-Stokes equations in two dimensions is developed and tested. Grids about geometrically complicated bodies are generated automatically, by recursive subdivision of a single Cartesian cell encompassing the entire flow domain. Where the resulting cells intersect bodies, polygonal 'cut' cells are created. The geometry of the cut cells is computed using polygon-clipping algorithms. The grid is stored in a binary-tree data structure which provides a natural means of obtaining cell-to-cell connectivity and of carrying out solution-adaptive refinement. The Euler and Navier-Stokes equations are solved on the resulting grids using a finite-volume formulation. The convective terms are upwinded, with a limited linear reconstruction of the primitive variables used to provide input states to an approximate Riemann solver for computing the fluxes between neighboring cells. A multi-stage time-stepping scheme is used to reach a steady-state solution. Validation of the Euler solver with benchmark numerical and exact solutions is presented. An assessment of the accuracy of the approach is made by uniform and adaptive grid refinements for a steady, transonic, exact solution to the Euler equations. The error of the approach is directly compared to a structured solver formulation. A non smooth flow is also assessed for grid convergence, comparing uniform and adaptively refined results. Several formulations of the viscous terms are assessed analytically, both for accuracy and positivity. The two best formulations are used to compute adaptively refined solutions of the Navier-Stokes equations. These solutions are compared to each other, to experimental results and/or theory for a series of low and moderate Reynolds numbers flow fields. The most suitable viscous discretization is demonstrated for geometrically-complicated internal flows. For flows at high Reynolds numbers, both an altered grid-generation procedure and a different formulation of the viscous terms are shown to be necessary. A hybrid Cartesian/body-fitted grid generation approach is demonstrated. In addition, a grid-generation procedure based on body-aligned cell cutting coupled with a viscous stensil-construction procedure based on quadratic programming is presented.

Web Proxy Auto Discovery for the WLCG

DOE PAGES

Dykstra, D.; Blomer, J.; Blumenfeld, B.; ...

2017-11-23

All four of the LHC experiments depend on web proxies (that is, squids) at each grid site to support software distribution by the CernVM FileSystem (CVMFS). CMS and ATLAS also use web proxies for conditions data distributed through the Frontier Distributed Database caching system. ATLAS & CMS each have their own methods for their grid jobs to find out which web proxies to use for Frontier at each site, and CVMFS has a third method. Those diverse methods limit usability and flexibility, particularly for opportunistic use cases, where an experiment’s jobs are run at sites that do not primarily supportmore » that experiment. This paper describes a new Worldwide LHC Computing Grid (WLCG) system for discovering the addresses of web proxies. The system is based on an internet standard called Web Proxy Auto Discovery (WPAD). WPAD is in turn based on another standard called Proxy Auto Configuration (PAC). Both the Frontier and CVMFS clients support this standard. The input into the WLCG system comes from squids registered in the ATLAS Grid Information System (AGIS) and CMS SITECONF files, cross-checked with squids registered by sites in the Grid Configuration Database (GOCDB) and the OSG Information Management (OIM) system, and combined with some exceptions manually configured by people from ATLAS and CMS who operate WLCG Squid monitoring. WPAD servers at CERN respond to http requests from grid nodes all over the world with a PAC file that lists available web proxies, based on IP addresses matched from a database that contains the IP address ranges registered to organizations. Large grid sites are encouraged to supply their own WPAD web servers for more flexibility, to avoid being affected by short term long distance network outages, and to offload the WLCG WPAD servers at CERN. The CERN WPAD servers additionally support requests from jobs running at non-grid sites (particularly for LHC@Home) which it directs to the nearest publicly accessible web proxy servers. Furthermore, the responses to those requests are geographically ordered based on a separate database that maps IP addresses to longitude and latitude.« less

Web Proxy Auto Discovery for the WLCG

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

Dykstra, D.; Blomer, J.; Blumenfeld, B.

All four of the LHC experiments depend on web proxies (that is, squids) at each grid site to support software distribution by the CernVM FileSystem (CVMFS). CMS and ATLAS also use web proxies for conditions data distributed through the Frontier Distributed Database caching system. ATLAS & CMS each have their own methods for their grid jobs to find out which web proxies to use for Frontier at each site, and CVMFS has a third method. Those diverse methods limit usability and flexibility, particularly for opportunistic use cases, where an experiment’s jobs are run at sites that do not primarily supportmore » that experiment. This paper describes a new Worldwide LHC Computing Grid (WLCG) system for discovering the addresses of web proxies. The system is based on an internet standard called Web Proxy Auto Discovery (WPAD). WPAD is in turn based on another standard called Proxy Auto Configuration (PAC). Both the Frontier and CVMFS clients support this standard. The input into the WLCG system comes from squids registered in the ATLAS Grid Information System (AGIS) and CMS SITECONF files, cross-checked with squids registered by sites in the Grid Configuration Database (GOCDB) and the OSG Information Management (OIM) system, and combined with some exceptions manually configured by people from ATLAS and CMS who operate WLCG Squid monitoring. WPAD servers at CERN respond to http requests from grid nodes all over the world with a PAC file that lists available web proxies, based on IP addresses matched from a database that contains the IP address ranges registered to organizations. Large grid sites are encouraged to supply their own WPAD web servers for more flexibility, to avoid being affected by short term long distance network outages, and to offload the WLCG WPAD servers at CERN. The CERN WPAD servers additionally support requests from jobs running at non-grid sites (particularly for LHC@Home) which it directs to the nearest publicly accessible web proxy servers. Furthermore, the responses to those requests are geographically ordered based on a separate database that maps IP addresses to longitude and latitude.« less

Using Python to generate AHPS-based precipitation simulations over CONUS using Amazon distributed computing

NASA Astrophysics Data System (ADS)

Machalek, P.; Kim, S. M.; Berry, R. D.; Liang, A.; Small, T.; Brevdo, E.; Kuznetsova, A.

2012-12-01

We describe how the Climate Corporation uses Python and Clojure, a language impleneted on top of Java, to generate climatological forecasts for precipitation based on the Advanced Hydrologic Prediction Service (AHPS) radar based daily precipitation measurements. A 2-year-long forecasts is generated on each of the ~650,000 CONUS land based 4-km AHPS grids by constructing 10,000 ensembles sampled from a 30-year reconstructed AHPS history for each grid. The spatial and temporal correlations between neighboring AHPS grids and the sampling of the analogues are handled by Python. The parallelization for all the 650,000 CONUS stations is further achieved by utilizing the MAP-REDUCE framework (http://code.google.com/edu/parallel/mapreduce-tutorial.html). Each full scale computational run requires hundreds of nodes with up to 8 processors each on the Amazon Elastic MapReduce (http://aws.amazon.com/elasticmapreduce/) distributed computing service resulting in 3 terabyte datasets. We further describe how we have productionalized a monthly run of the simulations process at full scale of the 4km AHPS grids and how the resultant terabyte sized datasets are handled.

Testing the Efficacy of Global Biodiversity Hotspots for Insect Conservation: The Case of South African Katydids.

PubMed

Bazelet, Corinna S; Thompson, Aileen C; Naskrecki, Piotr

2016-01-01

The use of endemism and vascular plants only for biodiversity hotspot delineation has long been contested. Few studies have focused on the efficacy of global biodiversity hotspots for the conservation of insects, an important, abundant, and often ignored component of biodiversity. We aimed to test five alternative diversity measures for hotspot delineation and examine the efficacy of biodiversity hotspots for conserving a non-typical target organism, South African katydids. Using a 1° fishnet grid, we delineated katydid hotspots in two ways: (1) count-based: grid cells in the top 10% of total, endemic, threatened and/or sensitive species richness; vs. (2) score-based: grid cells with a mean value in the top 10% on a scoring system which scored each species on the basis of its IUCN Red List threat status, distribution, mobility and trophic level. We then compared katydid hotspots with each other and with recognized biodiversity hotspots. Grid cells within biodiversity hotspots had significantly higher count-based and score-based diversity than non-hotspot grid cells. There was a significant association between the three types of hotspots. Of the count-based measures, endemic species richness was the best surrogate for the others. However, the score-based measure out-performed all count-based diversity measures. Species richness was the least successful surrogate of all. The strong performance of the score-based method for hotspot prediction emphasizes the importance of including species' natural history information for conservation decision-making, and is easily adaptable to other organisms. Furthermore, these results add empirical support for the efficacy of biodiversity hotspots in conserving non-target organisms.

Testing the Efficacy of Global Biodiversity Hotspots for Insect Conservation: The Case of South African Katydids

PubMed Central

Bazelet, Corinna S.; Thompson, Aileen C.; Naskrecki, Piotr

2016-01-01

The use of endemism and vascular plants only for biodiversity hotspot delineation has long been contested. Few studies have focused on the efficacy of global biodiversity hotspots for the conservation of insects, an important, abundant, and often ignored component of biodiversity. We aimed to test five alternative diversity measures for hotspot delineation and examine the efficacy of biodiversity hotspots for conserving a non-typical target organism, South African katydids. Using a 1° fishnet grid, we delineated katydid hotspots in two ways: (1) count-based: grid cells in the top 10% of total, endemic, threatened and/or sensitive species richness; vs. (2) score-based: grid cells with a mean value in the top 10% on a scoring system which scored each species on the basis of its IUCN Red List threat status, distribution, mobility and trophic level. We then compared katydid hotspots with each other and with recognized biodiversity hotspots. Grid cells within biodiversity hotspots had significantly higher count-based and score-based diversity than non-hotspot grid cells. There was a significant association between the three types of hotspots. Of the count-based measures, endemic species richness was the best surrogate for the others. However, the score-based measure out-performed all count-based diversity measures. Species richness was the least successful surrogate of all. The strong performance of the score-based method for hotspot prediction emphasizes the importance of including species’ natural history information for conservation decision-making, and is easily adaptable to other organisms. Furthermore, these results add empirical support for the efficacy of biodiversity hotspots in conserving non-target organisms. PMID:27631131

Metascalable molecular dynamics simulation of nano-mechano-chemistry

NASA Astrophysics Data System (ADS)

Shimojo, F.; Kalia, R. K.; Nakano, A.; Nomura, K.; Vashishta, P.

2008-07-01

We have developed a metascalable (or 'design once, scale on new architectures') parallel application-development framework for first-principles based simulations of nano-mechano-chemical processes on emerging petaflops architectures based on spatiotemporal data locality principles. The framework consists of (1) an embedded divide-and-conquer (EDC) algorithmic framework based on spatial locality to design linear-scaling algorithms, (2) a space-time-ensemble parallel (STEP) approach based on temporal locality to predict long-time dynamics, and (3) a tunable hierarchical cellular decomposition (HCD) parallelization framework to map these scalable algorithms onto hardware. The EDC-STEP-HCD framework exposes and expresses maximal concurrency and data locality, thereby achieving parallel efficiency as high as 0.99 for 1.59-billion-atom reactive force field molecular dynamics (MD) and 17.7-million-atom (1.56 trillion electronic degrees of freedom) quantum mechanical (QM) MD in the framework of the density functional theory (DFT) on adaptive multigrids, in addition to 201-billion-atom nonreactive MD, on 196 608 IBM BlueGene/L processors. We have also used the framework for automated execution of adaptive hybrid DFT/MD simulation on a grid of six supercomputers in the US and Japan, in which the number of processors changed dynamically on demand and tasks were migrated according to unexpected faults. The paper presents the application of the framework to the study of nanoenergetic materials: (1) combustion of an Al/Fe2O3 thermite and (2) shock initiation and reactive nanojets at a void in an energetic crystal.

Application of a Scalable, Parallel, Unstructured-Grid-Based Navier-Stokes Solver

NASA Technical Reports Server (NTRS)

Parikh, Paresh

2001-01-01

A parallel version of an unstructured-grid based Navier-Stokes solver, USM3Dns, previously developed for efficient operation on a variety of parallel computers, has been enhanced to incorporate upgrades made to the serial version. The resultant parallel code has been extensively tested on a variety of problems of aerospace interest and on two sets of parallel computers to understand and document its characteristics. An innovative grid renumbering construct and use of non-blocking communication are shown to produce superlinear computing performance. Preliminary results from parallelization of a recently introduced "porous surface" boundary condition are also presented.

A Study of ATLAS Grid Performance for Distributed Analysis

NASA Astrophysics Data System (ADS)

Panitkin, Sergey; Fine, Valery; Wenaus, Torre

2012-12-01

In the past two years the ATLAS Collaboration at the LHC has collected a large volume of data and published a number of ground breaking papers. The Grid-based ATLAS distributed computing infrastructure played a crucial role in enabling timely analysis of the data. We will present a study of the performance and usage of the ATLAS Grid as platform for physics analysis in 2011. This includes studies of general properties as well as timing properties of user jobs (wait time, run time, etc). These studies are based on mining of data archived by the PanDA workload management system.

The application of epoxy resin coating in grounding grid

NASA Astrophysics Data System (ADS)

Hu, Q.; Chen, Z. R.; Xi, L. J.; Wang, X. Y.; Wang, H. F.

2018-01-01

Epoxy resin anticorrosion coating is widely used in grounding grid corrosion protection because of its wide range of materials, good antiseptic effect and convenient processing. Based on the latest research progress, four kinds of epoxy anticorrosive coatings are introduced, which are structural modified epoxy coating, inorganic modified epoxy coating, organic modified epoxy coating and polyaniline / epoxy resin composite coating. In this paper, the current research progress of epoxy base coating is analyzed, and prospected the possible development direction of the anti-corrosion coating in the grounding grid, which provides a reference for coating corrosion prevention of grounding materials.

Icing Branch Current Research Activities in Icing Physics

NASA Technical Reports Server (NTRS)

Vargas, Mario

2009-01-01

Current development: A grid block transformation scheme which allows the input of grids in arbitrary reference frames, the use of mirror planes, and grids with relative velocities has been developed. A simple ice crystal and sand particle bouncing scheme has been included. Added an SLD splashing model based on that developed by William Wright for the LEWICE 3.2.2 software. A new area based collection efficiency algorithm will be incorporated which calculates trajectories from inflow block boundaries to outflow block boundaries. This method will be used for calculating and passing collection efficiency data between blade rows for turbo-machinery calculations.

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

Wei, Xiaoliang; Pan, Wenxiao; Duan, Wentao

Redox flow batteries are propitious stationary energy storage technologies with exceptional scalability and flexibility to improve the stability, efficiency and sustainability of our power grid. The redox-active materials are the central component to RFBs for achieving high energy density and good cyclability. Traditional inorganic-based materials encounter critical technical and economic limitations such as low solubility, inferior electrochemical activity, and high cost. Redox-active organic materials (ROMs) are promising alternative “green” candidates to push the boundaries of energy storage because of the significant advantages of molecular diversity, structural tailorability, and natural abundance. Here the recent development of a variety of ROM familiesmore » and associated battery designs in both aqueous and nonaqueous electrolytes are reviewed. Moreover, the critical challenges and potential research opportunities for developing practically relevant organic flow batteries are discussed.« less

On a simulation study for reliable and secured smart grid communications

NASA Astrophysics Data System (ADS)

Mallapuram, Sriharsha; Moulema, Paul; Yu, Wei

2015-05-01

Demand response is one of key smart grid applications that aims to reduce power generation at peak hours and maintain a balance between supply and demand. With the support of communication networks, energy consumers can become active actors in the energy management process by adjusting or rescheduling their electricity usage during peak hours based on utilities pricing incentives. Nonetheless, the integration of communication networks expose the smart grid to cyber-attacks. In this paper, we developed a smart grid simulation test-bed and designed evaluation scenarios. By leveraging the capabilities of Matlab and ns-3 simulation tools, we conducted a simulation study to evaluate the impact of cyber-attacks on demand response application. Our data shows that cyber-attacks could seriously disrupt smart grid operations, thus confirming the need of secure and resilient communication networks for supporting smart grid operations.

Inverter Anti-Islanding with Advanced Grid Support in Single- and Multi-Inverter Islands

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

Hoke, Andy

As PV and other DER systems are connected to the grid at increased penetration levels, island detection may become more challenging for two reasons: 1. In islands containing many DERs, active inverter-based anti-islanding methods may have more difficulty detecting islands because each individual inverter's efforts to detect the island may be interfered with by the other inverters in the island. 2. The increasing numbers of DERs are leading to new requirements that DERs ride through grid disturbances and even actively try to regulate grid voltage and frequency back towards nominal operating conditions. These new grid support requirements may directly ormore » indirectly interfere with anti-islanding controls. This report describes a series of tests designed to examine the impacts of both grid support functions and multi-inverter islands on anti-islanding effectiveness.« less

Evaluation of automated global mapping of Reference Soil Groups of WRB2015

NASA Astrophysics Data System (ADS)

Mantel, Stephan; Caspari, Thomas; Kempen, Bas; Schad, Peter; Eberhardt, Einar; Ruiperez Gonzalez, Maria

2017-04-01

SoilGrids is an automated system that provides global predictions for standard numeric soil properties at seven standard depths down to 200 cm, currently at spatial resolutions of 1km and 250m. In addition, the system provides predictions of depth to bedrock and distribution of soil classes based on WRB and USDA Soil Taxonomy (ST). In SoilGrids250m(1), soil classes (WRB, version 2006) consist of the RSG and the first prefix qualifier, whereas in SoilGrids1km(2), the soil class was assessed at RSG level. Automated mapping of World Reference Base (WRB) Reference Soil Groups (RSGs) at a global level has great advantages. Maps can be updated in a short time span with relatively little effort when new data become available. To translate soil names of older versions of FAO/WRB and national classification systems of the source data into names according to WRB 2006, correlation tables are used in SoilGrids. Soil properties and classes are predicted independently from each other. This means that the combinations of soil properties for the same cells or soil property-soil class combinations do not necessarily yield logical combinations when the map layers are studied jointly. The model prediction procedure is robust and probably has a low source of error in the prediction of RSGs. It seems that the quality of the original soil classification in the data and the use of correlation tables are the largest sources of error in mapping the RSG distribution patterns. Predicted patterns of dominant RSGs were evaluated in selected areas and sources of error were identified. Suggestions are made for improvement of WRB2015 RSG distribution predictions in SoilGrids. Keywords: Automated global mapping; World Reference Base for Soil Resources; Data evaluation; Data quality assurance References 1 Hengl T, de Jesus JM, Heuvelink GBM, Ruiperez Gonzalez M, Kilibarda M, et al. (2016) SoilGrids250m: global gridded soil information based on Machine Learning. Earth System Science Data (ESSD), in review. 2 Hengl T, de Jesus JM, MacMillan RA, Batjes NH, Heuvelink GBM, et al. (2014) SoilGrids1km — Global Soil Information Based on Automated Mapping. PLoS ONE 9(8): e105992. doi:10.1371/journal.pone.0105992