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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

An efficient particle Fokker–Planck algorithm for rarefied gas flows

This paper is devoted to the algorithmic improvement and careful analysis of the Fokker–Planck kinetic model derived by Jenny et al. [1] and Gorji et al. [2]. The motivation behind the Fokker–Planck based particle methods is to gain efficiency in low Knudsen rarefied gas flow simulations, where conventional direct simulation Monte Carlo (DSMC) becomes expensive. This can be achieved due to the fact that the resulting model equations are continuous stochastic differential equations in velocity space. Accordingly, the computational particles evolve along independent stochastic paths and thus no collision needs to be calculated. Therefore the computational cost of the solution algorithm becomes independent of the Knudsen number. In the present study, different computational improvements were persuaded in order to augment the method, including an accurate time integration scheme, local time stepping and noise reduction. For assessment of the performance, gas flow around a cylinder and lid driven cavity flow were studied. Convergence rates, accuracy and computational costs were compared with respect to DSMC for a range of Knudsen numbers (from hydrodynamic regime up to above one). In all the considered cases, the model together with the proposed scheme give rise to very efficient yet accurate solution algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A mesh partitioning algorithm for preserving spatial locality in arbitrary geometries

Highlights: •An algorithm for partitioning computational meshes is proposed. •The Morton order space-filling curve is modified to achieve improved locality. •A spatial locality metric is defined to compare results with existing approaches. •Results indicate improved performance of the algorithm in complex geometries. -- Abstract: A space-filling curve (SFC) is a proximity preserving linear mapping of any multi-dimensional space and is widely used as a clustering tool. Equi-sized partitioning of an SFC ignores the loss in clustering quality that occurs due to inaccuracies in the mapping. Often, this results in poor locality within partitions, especially for the conceptually simple, Morton order curves. We present a heuristic that improves partition locality in arbitrary geometries by slicing a Morton order curve at points where spatial locality is sacrificed. In addition, we develop algorithms that evenly distribute points to the extent possible while maintaining spatial locality. A metric is defined to estimate relative inter-partition contact as an indicator of communication in parallel computing architectures. Domain partitioning tests have been conducted on geometries relevant to turbulent reactive flow simulations. The results obtained highlight the performance of our method as an unsupervised and computationally inexpensive domain partitioning tool.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Comment on “Symplectic integration of magnetic systems”: A proof that the Boris algorithm is not variational

One popular technique for the numerical time advance of charged particles interacting with electric and magnetic fields according to the Lorentz force law [1], [2], [3] and [4] is the Boris algorithm. Its popularity stems from simple implementation, rapid iteration, and excellent long-term numerical fidelity [1] and [5]. Excellent long-term behavior strongly suggests the numerical dynamics exhibit conservation laws analogous to those governing the continuous Lorentz force system [6]. Moreover, without conserved quantities to constrain the numerical dynamics, algorithms typically dissipate or accumulate important observables such as energy and momentum over long periods of simulated time [6]. Identification of the conservative properties of an algorithm is important for establishing rigorous expectations on the long-term behavior; energy-preserving, symplectic, and volume-preserving methods each have particular implications for the qualitative numerical behavior [6], [7], [8], [9], [10] and [11].

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators

We present a robust and non-heuristic algorithm that finds all extremum points of the error distribution function of numerically Laplace-transformed orbital energy denominators. The extremum point search is one of the two key steps for finding the minimax approximation. If pre-tabulation of initial guesses is supposed to be avoided, strategies for a sufficiently robust algorithm have not been discussed so far. We compare our non-heuristic approach with a bracketing and bisection algorithm and demonstrate that 3 times less function evaluations are required altogether when applying it to typical non-relativistic and relativistic quantum chemical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

One-dimensional Lagrangian implicit hydrodynamic algorithm for Inertial Confinement Fusion applications

A new one-dimensional hydrodynamic algorithm, specifically developed for Inertial Confinement Fusion (ICF) applications, is presented. The scheme uses a fully conservative Lagrangian formulation in planar, cylindrical, and spherically symmetric geometries, and supports arbitrary equations of state with separate ion and electron components. Fluid equations are discretized on a staggered grid and stabilized by means of an artificial viscosity formulation. The space discretized equations are advanced in time using an implicit algorithm. The method includes several numerical parameters that can be adjusted locally. In regions with low Courant–Friedrichs–Lewy (CFL) number, where stability is not an issue, they can be adjusted to optimize the accuracy. In typical problems, the truncation error can be reduced by a factor between 2 to 10 in comparison with conventional explicit algorithms. On the other hand, in regions with high CFL numbers, the parameters can be set to guarantee unconditional stability. The method can be integrated into complex ICF codes. This is demonstrated through several examples covering a wide range of situations: from thermonuclear ignition physics, where alpha particles are managed as an additional species, to low intensity laser–matter interaction, where liquid–vapor phase transitions occur.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

An effective numerical algorithm for intra-granular fission gas release during non-equilibrium trapping and resolution

Both fission gas release and gaseous swelling in nuclear fuel are driven by the transport of fission gas from within the fuel grains to grain boundaries (intra-granular fission gas release). The process involves gas atom diffusion in conjunction with trapping in and resolution from intra-granular bubbles, and is described mathematically by a system of two partial differential equations (PDE). Following Speight, under the assumption of equilibrium between trapping and resolution (quasi-stationary approximation) the system can be reduced to a single diffusion equation with an effective diffusion coefficient. Numerical solutions used in engineering fuel performance calculations invariably rely on this simplification. First, we investigate the validity of the quasi-stationary approximation compared to the solution of the general system of PDEs. Results demonstrate that the approximation is valid under most conditions of practical interest, but is inadequate to model intra-granular fission gas release during rapid transients to relatively high temperatures such as postulated reactivity initiated accidents (RIA). Then, we develop a novel numerical algorithm for the solution of the general problem in time-varying conditions. We verify the PolyPole-2 algorithm against a reference finite difference solution for a large number of randomly generated operation histories including prototypical RIA transients. Results demonstrate that PolyPole-2 captures the solution of the general PDE system with a high accuracy and a low computational cost. As a result, the PolyPole-2 algorithm overcomes the quasi-stationary approximation and the concept of an effective diffusion coefficient for the solution of the intra-granular fission gas release problem in nuclear fuel analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

On the importance of FIB-SEM specific segmentation algorithms for porous media

A new algorithmic approach to segmentation of highly porous three dimensional image data gained by focused ion beam tomography is described which extends the key-principle of local threshold backpropagation described in Salzer et al. (2012). The technique of focused ion beam tomography has shown to be capable of imaging the microstructure of functional materials. In order to perform a quantitative analysis on the corresponding microstructure a segmentation task needs to be performed. However, algorithmic segmentation of images obtained with focused ion beam tomography is a challenging problem for highly porous materials if filling the pore phase, e.g. with epoxy resin, is difficult. The gray intensities of individual voxels are not sufficient to determine the phase represented by them and usual thresholding methods are not applicable. We thus propose a new approach to segmentation that pays respect to the specifics of the imaging process of focused ion beam tomography. As an application of our approach, the segmentation of three dimensional images for a cathode material used in polymer electrolyte membrane fuel cells is discussed. We show that our approach preserves significantly more of the original nanostructure than a thresholding approach. - Highlights: • We describe a new approach to the segmentation of FIB-SEM images of porous media. • The first and last occurrences of structures are detected by analysing the z-profiles. • The algorithm is validated by comparing it to a manual segmentation. • The new approach shows significantly less artifacts than a thresholding approach. • A structural analysis also shows improved results for the obtained microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Quantitative assessment of the accuracy of dose calculation using pencil beam and Monte Carlo algorithms and requirements for clinical quality assurance

To compare the doses calculated using the BrainLAB pencil beam (PB) and Monte Carlo (MC) algorithms for tumors located in various sites including the lung and evaluate quality assurance procedures required for the verification of the accuracy of dose calculation. The dose-calculation accuracy of PB and MC was also assessed quantitatively with measurement using ionization chamber and Gafchromic films placed in solid water and heterogeneous phantoms. The dose was calculated using PB convolution and MC algorithms in the iPlan treatment planning system from BrainLAB. The dose calculation was performed on the patient's computed tomography images with lesions in various treatment sites including 5 lungs, 5 prostates, 4 brains, 2 head and necks, and 2 paraspinal tissues. A combination of conventional, conformal, and intensity-modulated radiation therapy plans was used in dose calculation. The leaf sequence from intensity-modulated radiation therapy plans or beam shapes from conformal plans and monitor units and other planning parameters calculated by the PB were identical for calculating dose with MC. Heterogeneity correction was considered in both PB and MC dose calculations. Dose-volume parameters such as V95 (volume covered by 95% of prescription dose), dose distributions, and gamma analysis were used to evaluate the calculated dose by PB and MC. The measured doses by ionization chamber and EBT GAFCHROMIC film in solid water and heterogeneous phantoms were used to quantitatively asses the accuracy of dose calculated by PB and MC. The dose-volume histograms and dose distributions calculated by PB and MC in the brain, prostate, paraspinal, and head and neck were in good agreement with one another (within 5%) and provided acceptable planning target volume coverage. However, dose distributions of the patients with lung cancer had large discrepancies. For a plan optimized with PB, the dose coverage was shown as clinically acceptable, whereas in reality, the MC showed a systematic lack of dose coverage. The dose calculated by PB for lung tumors was overestimated by up to 40%. An interesting feature that was observed is that despite large discrepancies in dose-volume histogram coverage of the planning target volume between PB and MC, the point doses at the isocenter (center of the lesions) calculated by both algorithms were within 7% even for lung cases. The dose distributions measured with EBT GAFCHROMIC films in heterogeneous phantoms showed large discrepancies of nearly 15% lower than PB at interfaces between heterogeneous media, where these lower doses measured by the film were in agreement with those by MC. The doses (V95) calculated by MC and PB agreed within 5% for treatment sites with small tissue heterogeneities such as the prostate, brain, head and neck, and paraspinal tumors. Considerable discrepancies, up to 40%, were observed in the dose-volume coverage between MC and PB in lung tumors, which may affect clinical outcomes. The discrepancies between MC and PB increased for 15 MV compared with 6 MV indicating the importance of implementation of accurate clinical treatment planning such as MC. The comparison of point doses is not representative of the discrepancies in dose coverage and might be misleading in evaluating the accuracy of dose calculation between PB and MC. Thus, the clinical quality assurance procedures required to verify the accuracy of dose calculation using PB and MC need to consider measurements of 2- and 3-dimensional dose distributions rather than a single point measurement using heterogeneous phantoms instead of homogenous water-equivalent phantoms.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

A dosimetric evaluation of the Eclipse AAA algorithm and Millennium 120 MLC for cranial intensity-modulated radiosurgery

The aim of this study is to assess the accuracy of a convolution-based algorithm (anisotropic analytical algorithm [AAA]) implemented in the Eclipse planning system for intensity-modulated radiosurgery (IMRS) planning of small cranial targets by using a 5-mm leaf-width multileaf collimator (MLC). Overall, 24 patient-based IMRS plans for cranial lesions of variable size (0.3 to 15.1 cc) were planned (Eclipse, AAA, version 10.0.28) using fixed field-based IMRS produced by a Varian linear accelerator equipped with a 120 MLC (5-mm width on central leaves). Plan accuracy was evaluated according to phantom-based measurements performed with radiochromic film (EBT2, ISP, Wayne, NJ). Film 2D dose distributions were performed with the FilmQA Pro software (version 2011, Ashland, OH) by using the triple-channel dosimetry method. Comparison between computed and measured 2D dose distributions was performed using the gamma method (3%/1 mm). Performance of the MLC was checked by inspection of the DynaLog files created by the linear accelerator during the delivery of each dynamic field. The absolute difference between the calculated and measured isocenter doses for all the IMRS plans was 2.5% ± 2.1%. The gamma evaluation method resulted in high average passing rates of 98.9% ± 1.4% (red channel) and 98.9% ± 1.5% (blue and green channels). DynaLog file analysis revealed a maximum root mean square error of 0.46 mm. According to our results, we conclude that the Eclipse/AAA algorithm provides accurate cranial IMRS dose distributions that may be accurately delivered by a Varian linac equipped with a Millennium 120 MLC.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

Genetic algorithm optimization of tin–copper graded shielding for improved plutonium safeguards measurements

Plutonium nuclear material safeguards is essential to ensure that states do not divert plutonium to clandestine nuclear weapons programs. Traditional safeguards methods rely on correlated neutron measurements. Detection systems based on organic scintillators, which are sensitive to fast neutrons and photons, are gaining support for use in safeguards applications due to increased capabilities and shorter measurement times compared to the current state-of-the-art. A drawback of organic scintillators in plutonium measurements is data throughput limitations; 241 Am builds up in plutonium samples and emits 60-keV gamma rays with a high specific activity. In this work, a genetic algorithm is used to design graded shielding made of tin and copper to attenuate the 60-keV gamma rays. The shield is designed to limit the attenuation of the higher-energy, fission photons, because fission photons can be used as a signature. The genetic algorithm optimization takes days to run, while a complete search space exploration would take years. The genetic algorithm was run for different levels of 60-keV gamma-ray attenuation, and the thickness of the required shielding layers was determined at each level. Tin–copper shielding was placed in front of an array of organic scintillation detectors for a measurement of approximately 4.5 kg of alpha-phase, weapons-grade plutonium, an AmLi source, and a 252 Cf source. We show that the shield successfully attenuated low-energy, non-fission gamma rays, which significantly improved the organic scintillator performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Gaussian mixture model clustering algorithms for the analysis of high-precision mass measurements

The development of the phase-imaging ion-cyclotron resonance (PI-ICR) technique for use in Penning trap mass spectrometry (PTMS) increased the speed and precision with which PTMS experiments can be carried out. In PI-ICR, data sets of the locations of individual ion hits on a detector are created showing how ions cluster together into spots according to their cyclotron frequency. Ideal data sets would consist of a single, 2D-spherical spot with no other noise, but in practice data sets typically contain multiple spots, non-spherical spots, or significant noise, all of which can make determining the locations of spot centers non-trivial. A method for assigning groups of ions to their respective spots and determining the spot centers is therefore essential for further improving precision and confidence in PI-ICR experiments. Here, we present the class of Gaussian mixture model (GMM) clustering algorithms as an optimal solution. We show that on simulated PI-ICR data, several types of GMM clustering algorithms perform better than other clustering algorithms over a variety of typical scenarios encountered in PI-ICR. The mass spectra of 163Gd, 163 mGd, 162 Tb, and 162 mTb measured using PI-ICR at the Canadian Penning trap mass spectrometer were checked using GMMs, producing results that were in close agreement with the previously published values.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

A novel vibration-based fault diagnostic algorithm for gearboxes under speed fluctuations without rotational speed measurement

The localized failures of gears introduce cyclic-transient impulses in the measured gearbox vibration signals. These impulses are usually identified from the sidebands around gear-mesh harmonics through the spectral analysis of cyclo-stationary signals. However, in practice, several high-powered applications of gearboxes like wind turbines are intrinsically characterized by nonstationary processes that blur the measured vibration spectra of a gearbox and deteriorate the efficacy of spectral diagnostic methods. Although order-tracking techniques have been proposed to improve the performance of spectral diagnosis for nonstationary signals measured in such applications, the required hardware for the measurement of rotational speed of these machines is often unavailable in industrial settings. Moreover, existing tacho-less order-tracking approaches are usually limited by the high time-frequency resolution requirement, which is a prerequisite for the precise estimation of the instantaneous frequency. To address such issues, a novel fault-signature enhancement algorithm is proposed that can alleviate the spectral smearing without the need of rotational speed measurement. This proposed tacho-less diagnostic technique resamples the measured acceleration signal of the gearbox based on the optimal warping path evaluated from the fast dynamic time-warping algorithm, which aligns a filtered shaft rotational harmonic signal with respect to a reference signal assuming a constant shaft rotational speed estimated from the approximation of operational speed. The effectiveness of this method is validated using both simulated signals from a fixed-axis gear pair under nonstationary conditions and experimental measurements from a 750-kW planetary wind turbine gearbox on a dynamometer test rig. Lastly, the results demonstrate that the proposed algorithm can identify fault information from typical gearbox vibration measurements carried out in a resource-constrained industrial environment.

17 WIND ENERGY↗
DOE OSTI2024

Pairing a Global Optimization Algorithm with EXAFS to Characterize Lanthanide Structure in Solution

Ensemble-average sampling of structures from ab initio molecular dynamics (AIMD) simulations can be used to predict theoretical extended X-ray absorption fine structure (EXAFS) signals that closely match experimental spectra. However, AIMD simulations are time-consuming and resource-intensive, particularly for solvated lanthanide ions, which often form multiple nonrigid geometries with high coordination numbers. Here, to accelerate the characterization of lanthanide structures in solution, we employed the Northwest Potential Energy Surface Search Engine (NWPEsSe), an adaptive-learning global optimization algorithm, to efficiently screen first-shell structures. As case studies, we examine two systems: Eu(NO 3 ) 3 dissolved in acetonitrile with a terpyridine ligand (terpyNO 2 ), and Nd(NO 3 ) 3 dissolved in acetonitrile. The theoretical spectra for structures identified by NWPEsSe were compared to both experimental and AIMD-derived EXAFS spectra. The NWPEsSe algorithm successfully identified the proper solvation structure for both Eu(NO 3 ) 3 (terpyNO 2 ) and Nd(NO 3 )(acetonitrile) 3 , with the calculated EXAFS signals closely matching the experimental spectra for the Eu-ligand complex and showing good similarity for the Nd salt; the better agreement with the ligand-containing structure is attributed to a less dynamic coordination environment due to the rigid ligand. The key advantage of the global optimization algorithm lies in its ability to sample the coordination environment across the potential energy surface and reduce the time required to identify structures from generally a month to within a week. Additionally, this approach is versatile and can be adapted to characterize main-group metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry

State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space–unitary coupled cluster (LAS–UCC) algorithm iteratively loads a fragment-based multireference wave function onto a quantum computer. Here, in this study, we compare two state preparation methods, quantum phase estimation (QPE) and direct initialization (DI), for each fragment. We test the two state preparation methods on three systems, ranging from a model system, a set of interacting hydrogen molecules, to more realistic chemical problems, like the C–C double bond breaking in transbutadiene and the spin ladder in a bimetallic system. We analyze the impact of QPE parameters, such as the number of ancilla qubits and Trotter steps, on the prepared state. We find a trade-off between the methods, where DI requires fewer resources for smaller fragments, while QPE is more efficient for larger fragments. Our resource estimates highlight the benefits of system fragmentation in state preparation for subsequent quantum chemical calculations. These findings have broad applications for preparing multireference quantum chemical wave functions on quantum circuits that can be used for realistic chemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons

We introduce a multireference selected quantum Krylov (MRSQK) algorithm suitable for quantum simulation of many-body problems. MRSQK is a low-cost alternative to the quantum phase estimation algorithm that generates a target state as a linear combination of non-orthogonal Krylov basis states. This basis is constructed from a set of reference states via real-time evolution; thus, avoiding the numerical optimization of parameters. An efficient algorithm for the evaluation of the off-diagonal matrix elements of the overlap and Hamiltonian matrices is discussed and a selection procedure is introduced to identify a basis of orthogonal references that ameliorates the linear dependency problem. Preliminary benchmarks on linear H 6 , H 8 , and BeH 2 indicate that MRSQK can predict the energy of these systems accurately using very compact Krylov bases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Pinning impulsive control algorithms for complex network

In this paper, we further investigate the synchronization of complex dynamical network via pinning control in which a selection of nodes are controlled at discrete times. Different from most existing work, the pinning control algorithms utilize only the impulsive signals at discrete time instants, which may greatly improve the communication channel efficiency and reduce control cost. Two classes of algorithms are designed, one for strongly connected complex network and another for non-strongly connected complex network. It is suggested that in the strongly connected network with suitable coupling strength, a single controller at any one of the network's nodes can always pin the network to its homogeneous solution. In the non-strongly connected case, the location and minimum number of nodes needed to pin the network are determined by the Frobenius normal form of the coupling matrix. In addition, the coupling matrix is not necessarily symmetric or irreducible. Illustrative examples are then given to validate the proposed pinning impulsive control algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

An improved back projection algorithm of ultrasound tomography

Binary logic back projection algorithm is improved in this work for the development of fast ultrasound tomography system with a better effect of image reconstruction. The new algorithm is characterized by an extra logical value ‘2’ and dual-threshold processing of collected raw data. To compare with the original algorithm, a numerical simulation was conducted by the verification of COMSOL simulations formerly, and then a set of ultrasonic tomography system is established to perform the experiments of one, two and three cylindrical objects. The object images are reconstructed through the inversion of signals matrix acquired by the transducer array after a preconditioning, while the corresponding spatial imaging errors can obviously indicate that the improved back projection method can achieve modified inversion effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: A systematic and unbiased approach to structures of mixed-metallic clusters

Energy surfaces of metal clusters usually show a large variety of local minima. For homo-metallic species the energetically lowest can be found reliably with genetic algorithms, in combination with density functional theory without system-specific parameters. For mixed-metallic clusters this is much more difficult, as for a given arrangement of nuclei one has to find additionally the best of many possibilities of assigning different metal types to the individual positions. In the framework of electronic structure methods this second issue is treatable at comparably low cost at least for elements with similar atomic number by means of first-order perturbation theory, as shown previously [F. Weigend, C. Schrodt, and R. Ahlrichs, J. Chem. Phys. 121, 10380 (2004)]. In the present contribution the extension of a genetic algorithm with the re-assignment of atom types to atom sites is proposed and tested for the search of the global minima of PtHf{sub 12} and [LaPb{sub 7}Bi{sub 7}]{sup 4−}. For both cases the (putative) global minimum is reliably found with the extended technique, which is not the case for the “pure” genetic algorithm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗