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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Technical Advances for Sustainable Remediation: In Situ Monitoring and Climate Resiliency - 18436

Recent advances in sustainable remediation techniques show promise as solutions for contaminant removal in soil and groundwater media. Although passive remediation (or natural attenuation) has gained momentum as an acceptable technique, there are still challenges in regulatory frameworks as well as in public acceptance. Leaving contaminants in subsurface requires increased burden of proof to show that plumes are stable and residual contaminants do not pose a significant health risk. Climate changes and frequent extreme climate events contribute another level of complexity and make it difficult to demonstrate system stability and predict future plume conditions. In this study, we show two coupled approaches to tackle this challenge: (1) in situ groundwater monitoring based on advanced sensor and data analytics technologies (i.e., Big Data), and (2) state-of-art modeling for optimizing monitoring and site closure strategies. In the new monitoring approach, in situ sensors are used to continuously measure the key variables that control contaminant plume mobility and its spatial and temporal distribution (such as pH, redox potential, electrical conductivity, and groundwater level). Coupled with a limited number of groundwater sampling, the data analytics methods - data mining and machine learning - allow us to estimate contaminant concentrations, and also to detect any significant changes associated with the plume mobility. In parallel, the state-of-art numerical flow and reactive transport model - ASCEM software under DOE Office of Environmental Management - provides a physical and mechanistic understanding of the system behavior, and predicts the long-term plume migration for optimizing the monitoring and closure strategies. In particular, we focus on the effects of extreme precipitation or drought on the site closure as well as monitoring strategies. We demonstrate this approach at the Savannah River Site (SRS) F-Area, where groundwater is contaminated by various radionuclides, including uranium, tritium and technetium. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin–orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac–Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Parallel Performance of the Time Dependent Transport Code TDKENO with Applications to TREAT Simulations

Renewed interest in high fidelity simulation of excursion events has prompted the improvement of codes that solve the time-dependent Boltzmann transport equation. Often these codes make approximations to the transport equation in order to achieve results in a reasonable amount of time. One method, the improved quasi-static (IQS), makes few approximations compared to adiabatic, diffusion, and point kinetics. This is the methodology employed by the code TDKENO. One downside to this approach is a portion of the calculation (flux shape) is done with a Monte Carlo code and must be called upon several times. To minimize run time the flux shape calculation is solved with a modified version of KENO-VI from Scale 6.2. This version of KENO runs in parallel across hundreds of nodes, thus improving performance. The parallel capabilities of KENO allows TDKENO to simulate complex transient experiments with a large number of histories. These improvements are applied to the simulation of TREAT calibration experiments. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Node failure resiliency for Uintah without checkpointing

The frequency of failures in upcoming exascale supercomputers may well be greater than at present due to many-core architectures if component failure rates remain unchanged. This potential increase in failure frequency coupled with I/O challenges at exascale may prove problematic for current resiliency approaches such as checkpoint restarting, although the use of fast intermediate memory may help. Algorithm-Based Fault Tolerance (ABFT) using Adaptive Mesh Refinement (AMR) is one resiliency approach used to address these challenges. For adaptive mesh codes, a coarse mesh version of the solu- tion may be used to restore the fine mesh solution. This paper addresses the implementation of the ABFT approach within the Uintah software framework: both at a software level within Uintah and in the data reconstruction method used for the recovery of lost data. This method has two problems: inaccuracies introduced during the reconstruction propagate forward in time, and the physical consistency of variables such as positivity or boundedness may be violated during interpolation. These challenges can be addressed by the combination of two techniques: 1. a fault-tolerant MPI implementation to recover from runtime node failures, and 2. high-order interpolation schemes to preserve the physical solution and reconstruct lost data. Here, the approach considered here uses a "Limited Essentially Non-Oscillatory" (LENO) scheme along with AMR to rebuild the lost data without checkpointing using Uintah. Experiments were carried out using a fault-tolerant MPI - ULFM to recover from runtime failure, and LENO to recover data on patches belonging to failed ranks, while the simulation was continued to the end. Results show that this ABFT approach is up to 10x faster than the traditional checkpointing method. The new interpolation approach is more accurate than linear interpolation and not subject to the overshoots found in other interpolation methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Molecular Alignment of a Meta-Aramid on Carbon Nanotubes by In Situ Interfacial Polymerization

Molecularly organized nanocomposites of polymers and carbon nanotubes (CNTs) have great promise as high-performance materials; in particular, conformal deposition of polymers can control interfacial properties for mechanical load transfer, electrical or thermal transport, or electro/chemical transduction. However, controllability of polymer-CNT interaction remains a challenge with common processing methods that combine CNTs and polymers in melt or in solution, often leading to nonuniform polymer distribution and CNT aggregation. In this work, we demonstrate CNTs within net-shape sheets can be controllably coated with a conformal coating of meta-aramid by simultaneous capillary infiltration and interfacial polymerization. We determine that π-interaction between the polymer and CNTs results in chain alignment parallel to the CNT outer wall. Subsequent nucleation and growth of the precipitated aramid forms a smooth continuous layered sheath around the CNTs. These findings motivate future investigation of mechanical properties of the resulting composites, and adaptation of the in situ polymerization method to other substrates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

A fast band–Krylov eigensolver for macromolecular functional motion simulation on multicore architectures and graphics processors

We introduce a new iterative Krylov subspace-based eigensolver for the simulation of macromolecular motions on desktop multithreaded platforms equipped with multicore processors and, possibly, a graphics accelerator (GPU). The method consists of two stages, with the original problem first reduced into a simpler band-structured form by means of a high-performance compute-intensive procedure. This is followed by a memory-intensive but low-cost Krylov iteration, which is off-loaded to be computed on the GPU by means of an efficient data-parallel kernel. The experimental results reveal the performance of the new eigensolver. Concretely, when applied to the simulation of macromolecules with a few thousands degrees of freedom and the number of eigenpairs to be computed is small to moderate, the new solver outperforms other methods implemented as part of high-performance numerical linear algebra packages for multithreaded architectures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Consistent Second Moment Methods with Scalable Linear Solvers for Radiation Transport

Second moment methods (SMMs) are developed that are consistent with the discontinuous Galerkin spatial discretization of the discrete ordinates (or S\(_N\)) transport equations. The low-order (LO) diffusion system of equations is discretized with fully consistent P\(_1\), local discontinuous Galerkin (LDG), and interior penalty (IP) methods. A discrete residual approach is used to derive SMM correction terms that make each of the LO systems consistent with the high-order discretization. We show that the consistent methods are more accurate and have better solution quality than independently discretized LO systems, that they preserve the diffusion limit, and that the LDG and IP consistent SMMs can be scalably solved in parallel on a challenging, multimaterial benchmark problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Three-dimensional Skyrme Hartree-Fock-Bogoliubov solver in coordinate-space representation

The coordinate-space representation of the Hartree-Fock-Bogoliubov theory is the method of choice to study weakly bound nuclei whose properties are affected by the quasiparticle continuum space. To describe such systems, we developed a three-dimensional Skyrme-Hartree-Fock-Bogoliubov solver HFBFFT based on the existing, highly optimized and parallelized Skyrme-Hartree-Fock code Sky3D. The code does not impose any self-consistent spatial symmetries such as mirror inversions or parity. The underlying equations are solved in HFBFFT directly in the canonical basis using the fast Fourier transform. To remedy the problems with pairing collapse, we implemented the soft energy cutoff and pairing annealing. The convergence of HFB solutions was improved by a sub-iteration method. The Hermiticity violation of differential operators brought by Fourier-transform-based differentiation has also been solved. Furthermore, the accuracy and performance of HFBFFT were tested by benchmarking it against other HFB codes, both spherical and deformed, for a set of nuclei, both well-bound and weakly-bound.

3D coordinate-space representation↗
DOE OSTI2016

SU-G-201-05: Comparison of Different Methods for Output Verification of Eleckta Nucletron’s Valencia Skin Applicators

Purpose: The provided output factors for Elekta Nucletron’s skin applicators are based on Monte Carlo simulations. These outputs have not been independently verified, and there is no recognized method for output verification of the vendor’s applicators. The purpose of this work is to validate the outputs provided by the vendor experimentally. Methods: Using a Flexitron Ir-192 HDR unit, three experimental methods were employed to determine dose with the 30 mm diameter Valencia applicator: first a gradient method using extrapolation ionization chamber (Far West Technology, EIC-1) measurements in solid water phantom at 3 mm SCD was used. The dose was derived based on first principles. Secondly a combination of a parallel plate chamber (Exradin A-10) and the EIC-1 was used to determine air kerma at 3 mm SCD. The air kerma was converted to dose to water in line with TG-61 formalism by using a muen ratio and a scatter factor measured with the skin applicators. Similarly a combination of the A-10 parallel plate chamber and gafchromic film (EBT 3) was also used. The Nk factor for the A-10 chamber was obtained through linear interpolation between ADCL supplied Nk factors for Cs-137 and M250. Results: EIC-1 measurements in solid water defined the outputs factor at 3 mm as 0.1343 cGy/U hr. The combination of A-10/ EIC-1 and A-10/EBT3 lead to output factors of 0.1383 and 0.1568 cGy/U hr, respectively. For comparison the output recommended by the vendor is 0.1659 cGy/U hr. Conclusion: All determined dose rates were lower than the vendor supplied values. The observed discrepancy between extrapolation chamber and film methods can be ascribed to extracameral gradient effects that may not be fully accounted for by the former method.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Determination of the parameters of a holographic layer from its spectral characteristics

Methods for estimating the main parameters of holographic sensors (refractive index modulation depth and hologram thickness) from transmission spectra in the absence of absorption and light scattering are discussed. The consideration is performed for layers oriented parallel to the holographic layer surface under normal light incidence. Direct numerical solution of the problem of light propagation in a periodic nonabsorbing medium is used to study the reflection and transmission spectra of the holographic layer in a wide range of variation in its thickness and the refractive index modulation depth. A classification of the reflection regimes from the holographic layer is proposed (from weak reflection to the photonic crystal regime). A comparison with the results obtained by the coupled-wave analysis is performed, and the limitations of this method at a significant spectral detuning from resonance and under conditions of strong reflection are revealed. It is shown that the main hologram parameters can be estimated from the experimental transmission spectrum of the phase hologram (in the case of strong reflection) based on the spectral dip parameters. (holographic sensors)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Parallel Multi-cycle LES of an Optical Pent-roof DISI Engine Under Motored Operating Conditions

The use of Large-eddy Simulations (LES) has increased due to their ability to resolve the turbulent fluctuations of engine flows and capture the resulting cycle-to-cycle variability. One drawback of LES, however, is the requirement to run multiple engine cycles to obtain the necessary cycle statistics for full validation. The standard method to obtain the cycles by running a single simulation through many engine cycles sequentially can take a long time to complete. Recently, a new strategy has been proposed by our research group to reduce the amount of time necessary to simulate the many engine cycles by running individual engine cycle simulations in parallel. With modern large computing systems this has the potential to reduce the amount of time necessary for a full set of simulated engine cycles to finish by up to an order of magnitude. In this paper, the Parallel Perturbation Methodology (PPM) is used to simulate up to 35 engine cycles of an optically accessible, pent-roof Directinjection Spark-ignition (DISI) engine at two different motored engine operating conditions, one throttled and one un-throttled. Comparisons are made against corresponding sequential-cycle simulations to verify the similarity of results using either methodology. Mean results from the PPM approach are very similar to sequential-cycle results with less than 0.5% difference in pressure and a magnitude structure index (MSI) of 0.95. Differences in cycle-to-cycle variability (CCV) predictions are larger, but close to the statistical uncertainty in the measurement for the number of cycles simulated. PPM LES results were also compared against experimental data. Mean quantities such as pressure or mean velocities were typically matched to within 5- 10%. Pressure CCVs were under-predicted, mostly due to the lack of any perturbations in the pressure boundary conditions between cycles. Velocity CCVs for the simulations had the same average magnitude as experiments, but the experimental data showed greater spatial variation in the root-mean-square (RMS). Conversely, circular standard deviation results showed greater repeatability of the flow directionality and swirl vortex positioning than the simulations.

I.C. Engines↗
DOE OSTI2017

Overlapping MALDI-Mass Spectrometry Imaging for In-Parallel MS and MS/MS Data Acquisition without Sacrificing Spatial Resolution

Metabolomics experiments require chemical identifications, often through MS/MS analysis. In mass spectrometry imaging (MSI), this necessitates running several serial tissue sections or using a multiplex data acquisition method. We have previously developed a multiplex MSI method to obtain MS and MS/MS data in a single experiment to acquire more chemical information in less data acquisition time. In this method, each raster step is composed of several spiral steps and each spiral step is used for a separate scan event (e.g., MS or MS/MS). One main limitation of this method is the loss of spatial resolution as the number of spiral steps increases, limiting its applicability for high-spatial resolution MSI. In this work, we demonstrate multiplex MS imaging is possible without sacrificing spatial resolution by the use of overlapping spiral steps, instead of spatially separated spiral steps as used in the previous work. Significant amounts of matrix and analytes are still left after multiple spectral acquisitions, especially with nanoparticle matrices, so that high quality MS and MS/MS data can be obtained on virtually the same tissue spot. This method was then applied to visualize metabolites and acquire their MS/MS spectra in maize leaf cross-sections at 10 μm spatial resolution. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Linear delta systems with additional degrees of freedom and related methods

A linear delta system includes a frame, rails secured to the frame, linear actuators, each linear actuator coupled to a respective rail and configured to translate along a longitudinal length of the respective rail, pairs of parallel rods each operably coupled to a respective linear actuator, a platform coupled to the pairs of parallel rods, structure configured to movable couple an object to the platform; and at least one degree of freedom imparting assembly including a profiled rod extending in a direction parallel to the rails and a drive unit configured to rotate the profiled rod, wherein the at least one degree of freedom imparting assembly is configured to impart a degree of freedom to the object.

Crawford, Anthony L.↗
DOE OSTI2014

SU-E-T-71: Commissioning and Acceptance Testing of a Commercial Monte Carlo Electron Dose Calculation Model (eMC) for TrueBeam

Purpose: To provide commissioning and acceptance test data of the Varian Eclipse electron Monte Carlo model (eMC v.11) for TrueBeam linac. We also investigated the uncertainties in beam model parameters and dose calculation results for different geometric configurations. Methods: For beam commissioning, PTW CC13 thimble chamber and IBA Blue Phantom2 were used to collect PDD and dose profiles in air. Cone factors were measured with a parallel plate chamber (PTW N23342) in solid water. GafChromic EBT3 films were used for dose calculation verifications to compare with parallel plate chamber results in the following test geometries: oblique incident, extended distance, small cutouts, elongated cutouts, irregular surface, and heterogeneous layers. Results: Four electron energies (6e, 9e, 12e, and 15e) and five cones (6×6, 10×10, 15×15, 20×20, and 25×25) with standard cutouts were calculated for different grid sizes (1, 1.5,2, and 2.5 mm) and compared with chamber measurements. The results showed calculations performed with a coarse grid size underestimated the absolute dose. The underestimation decreased as energy increased. For 6e, the underestimation (max 3.3 %) was greater than the statistical uncertainty level (3%) and was systematically observed for all cone sizes. By using a 1mm grid size, all the calculation results agreed with measurements within 5% for all test configurations. The calculations took 21s and 46s for 6e and 15e (2.5mm grid size) respectively distributed on 4 calculation servants. Conclusion: In general, commissioning the eMC dose calculation model on TrueBeam is straightforward and thedose calculation is in good agreement with measurements for all test cases. Monte Carlo dose calculation provides more accurate results which improves treatment planning quality. However, the normal acceptable grid size (2.5mm) would cause systematic underestimation in absolute dose calculation for lower energies, such as 6e. Users need to be cautious in this situation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Reduced-model scrape-off layer turbulence (nSOLT) simulations comparing three fueling scenarios

The 2D scrape-off-layer turbulence code (nSOLT) includes 1D Boltzmann neutral–plasma interactions, a model of divertor recycling (introduced here), and a fixed source of plasma concentrated at the core-side boundary. Three fueling methods are considered herein: (1) neutral injection in the far-SOL is accomplished by specifying the density of Franck–Condon distributed neutrals streaming in from the boundary. (2) Divertor recycling is modeled by injecting a fraction of the particle parallel flux in the scrape-off layer (SOL) back into the edge region as a source of plasma. (3) A constant source fuels the edge plasma from the core-side boundary to model pellet injection. For machine parameters (B, R m , and L // ) illustrative of the MAST-U device, and for a deuterium plasma, turbulent equilibria are obtained that share the same plasma fueling rate for each of the three fueling methods, with only one of the sources on in each case. In the presence of self-consistent turbulence, quasi-steady plasma and neutral (deuterium) profiles, fueling efficiencies, SOL transparencies, and heat flux widths are compared. Characteristics of the turbulent fluctuations, including skewness, cross-phases, and power spectra, are described. The calculated fueling efficiencies, SOL transparencies to neutral penetration, and many of the turbulent properties are remarkably similar for all three fueling methods despite significant differences in the plasma profiles. The nonlinear states of the three cases are dominated by separatrix-spanning vortex cells that control particle and heat losses into the SOL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Domain decomposition approaches for accelerating contour integration eigenvalue solvers for symmetric eigenvalue problems

This work discusses techniques for computing a few selected eigenvalue–eigenvector pairs of large and sparse symmetric matrices. A recently developed class of techniques to solve this type of problems is based on integrating the matrix resolvent operator along a complex contour that encloses the interval containing the eigenvalues of interest. This paper considers such contour integration techniques from a domain decomposition viewpoint and proposes two schemes. The first scheme can be seen as an extension of domain decomposition linear system solvers in the framework of contour integration methods for eigenvalue problems, such as FEAST. The second scheme focuses on integrating the resolvent operator primarily along the interface region defined by adjacent subdomains. A parallel implementation of the proposed schemes is described, and results on distributed computing environments are reported. These results show that domain decomposition approaches can lead to reduced run times and improved scalability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A scalable, fully implicit algorithm for the reduced two-field low-β extended MHD model

Here, we demonstrate a scalable fully implicit algorithm for the two-field low-β extended MHD model. This reduced model describes plasma behavior in the presence of strong guide fields, and is of significant practical impact both in nature and in laboratory plasmas. The model displays strong hyperbolic behavior, as manifested by the presence of fast dispersive waves, which make a fully implicit treatment very challenging. In this study, we employ a Jacobian-free Newton–Krylov nonlinear solver, for which we propose a physics-based preconditioner that renders the linearized set of equations suitable for inversion with multigrid methods. As a result, the algorithm is shown to scale both algorithmically (i.e., the iteration count is insensitive to grid refinement and timestep size) and in parallel in a weak-scaling sense, with the wall-clock time scaling weakly with the number of cores for up to 4096 cores. For a 4096 × 4096 mesh, we demonstrate a wall-clock-time speedup of ~6700 with respect to explicit algorithms. The model is validated linearly (against linear theory predictions) and nonlinearly (against fully kinetic simulations), demonstrating excellent agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Three-dimensional flow model development for thermal mixing and stratification modeling in reactor system transients analyses

Mixing, thermal-stratification, and mass transport phenomena in large pools or enclosures play major roles for the safety of reactor systems. Depending on the fidelity requirement and computational resources, various modeling methods, from the 0-D perfect mixing model to 3-D Computational Fluid Dynamics (CFD) models, are available. Each is associated with its own advantages and shortcomings. It is very desirable to develop an advanced and efficient thermal mixing and stratification modeling capability embedded in a modern system analysis code to improve the accuracy of reactor safety analyses and to reduce modeling uncertainties. An advanced system analysis tool, SAM, is being developed at Argonne National Laboratory for advanced non-LWR reactor safety analysis. While SAM is being developed as a system-level modeling and simulation tool, a reduced-order three-dimensional module is under development to model the mull-dimensional flow and thermal mixing and stratification in large enclosures of reactor systems. This paper provides an overview of the three-dimensional finite element flow model in SAM, including the governing equations, stabilization scheme, and solution methods. Additionally, several verification and validation tests are presented, including lid-driven cavity flow, natural convection inside a cavity, laminar flow in a channel of parallel plates. Here, based on the comparisons with the analytical solutions and experimental results, it is demonstrated that the developed 3-D fluid model can perform very well for a wide range of flow problems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗