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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

JOVIAN STRATOSPHERE AS A CHEMICAL TRANSPORT SYSTEM: BENCHMARK ANALYTICAL SOLUTIONS

We systematically investigated the solvable analytical benchmark cases in both one- and two-dimensional (1D and 2D) chemical-advective-diffusive systems. We use the stratosphere of Jupiter as an example but the results can be applied to other planetary atmospheres and exoplanetary atmospheres. In the 1D system, we show that CH{sub 4} and C{sub 2}H{sub 6} are mainly in diffusive equilibrium, and the C{sub 2}H{sub 2} profile can be approximated by modified Bessel functions. In the 2D system in the meridional plane, analytical solutions for two typical circulation patterns are derived. Simple tracer transport modeling demonstrates that the distribution of a short-lived species (such as C{sub 2}H{sub 2}) is dominated by the local chemical sources and sinks, while that of a long-lived species (such as C{sub 2}H{sub 6}) is significantly influenced by the circulation pattern. We find that an equator-to-pole circulation could qualitatively explain the Cassini observations, but a pure diffusive transport process could not. For slowly rotating planets like the close-in extrasolar planets, the interaction between the advection by the zonal wind and chemistry might cause a phase lag between the final tracer distribution and the original source distribution. The numerical simulation results from the 2D Caltech/JPL chemistry-transport model agree well with the analytical solutions for various cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2015

Cloud-Based Numerical Weather Prediction for Near Real-Time Forecasting and Disaster Response

Cloud computing capabilities have rapidly expanded within the private sector, offering new opportunities for meteorological applications. Collaborations between NASA Marshall, NASA Ames, and contractor partners led to evaluations of private (NASA) and public (Amazon) resources for executing short-term NWP systems. Activities helped the Marshall team further understand cloud capabilities, and benchmark use of cloud resources for NWP and other applications

Disasters↗
DOE OSTI2020

FPDeep: Scalable Acceleration of CNN Training on Deeply-Pipelined FPGA Clusters

In this paper, we propose a framework called FPDeep, which uses a hybrid of model and layer paral- lelism to configure distributed reconfigurable clusters to train DNNs. This approach has numerous benefits. First, the design does not suffer from batch size growth. Second, novel workload and weight partitioning leads to balanced loads of both among nodes. And third, the entire system is fine-grained pipeline. This leads to high parallelism and utilization and also minimizes the time features need to be cached while waiting for back-propagation.

Wang, Tianqi↗
DOE OSTI2016

Urban flood modeling using shallow water equations with depth-dependent anisotropic porosity

The shallow water model with anisotropic porosity conceptually takes into account the unresolved subgrid-scale features, e.g. microtopography or buildings. This enables computationally efficient simulations that can be run on coarser grids, whereas reasonable accuracy is maintained via the introduction of porosity. This article presents a novel numerical model for the depth-averaged equations with anisotropic porosity. The porosity is calculated using the probability mass function of the subgrid-scale features in each cell and updated in each time step. The model is tested in a one-dimensional theoretical benchmark before being evaluated against measurements and high-resolution predictions in three case studies: a dam-break over a triangular bottom sill, a dam-break through an idealized city and a rainfall-runoff event in an idealized urban catchment. The physical processes could be approximated relatively well with the anisotropic porosity shallow water model. The computational resolution influences the porosities calculated at the cell edges and therefore has a large influence on the quality of the solution. The computational time decreased significantly, on average three orders of magnitude, in comparison to the classical high-resolution shallow water model simulation.

finite volume method↗
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 OSTI2016

Nonadiabatic transition path sampling

Fewest-switches surface hopping (FSSH) is combined with transition path sampling (TPS) to produce a new method called nonadiabatic path sampling (NAPS). The NAPS method is validated on a model electron transfer system coupled to a Langevin bath. Numerically exact rate constants are computed using the reactive flux (RF) method over a broad range of solvent frictions that span from the energy diffusion (low friction) regime to the spatial diffusion (high friction) regime. The NAPS method is shown to quantitatively reproduce the RF benchmark rate constants over the full range of solvent friction. Integrating FSSH within the TPS framework expands the applicability of both approaches and creates a new method that will be helpful in determining detailed mechanisms for nonadiabatic reactions in the condensed-phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Coupled magnetostructural continuum model for multiferroic BiFeO 3

Here, a continuum approach to study magnetoelectric multiferroic BiFeO 3 (BFO) is proposed. Our modeling effort marries the ferroelectric (FE) phase field method and micromagnetic simulations to describe the entire multiferroic order parameter sector (polarization, oxygen antiphase tilts, strain, and magnetism) self-consistently on the same time- and length scale. In this paper, we discuss our choice of FE and magnetic energy terms and demonstrate benchmarks against known behavior. We parametrize the lowest order couplings of the structural distortions against previous predictions from density functional theory calculations giving access to simulations of the FE domain wall (DW) topology. This allows us to estimate the energetic hierarchy and thicknesses of the numerous structural DWs. We then extend the model to the canted antiferromagnetic order and demonstrate how the FE domain boundaries influence the resulting magnetic DWs. We also highlight some capabilities of this model by providing two examples relevant for applications. We demonstrate spin-wave transmission through the multiferroic domain boundaries which identify rectification in qualitative agreement with recent experimental observations. As a second example of application, we model fully dynamical magnetoelectric switching, where we find a sensitivity on the Gilbert damping with respect to switching pathways. We envision that this modeling effort will set the basis for further work on properties of arbitrary 3D nanostructures of BFO (and related multiferroics) at the mesoscale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Validation of Spent Fuel Dose Rate Calculations Using NDA Measurement Campaign Data

The predicted radiation gamma dose rate is a key parameter to determine if a spent nuclear fuel assembly is self-protected from misuse as well as an indicator for worker/inspector safety. Recent studies showed that using state-of-the-art techniques for dose rate calculations, including the one adopted for this study, the numerical calculations of the gamma dose rates are three times lower than those from the most commonly-cited reference values for spent LWR fuel used by domestic and international agencies. With only a few publically available experimental data points worldwide for this type of benchmark study, the gamma flux measurements from the Spent Fuel Non Destructive Assay (NDA) measurement campaign can be used to help validate the physics approach used in calculating gamma dose rates. Specifically, this data would validate the gamma flux calculation from spent fuel, which is a key component of these multi-physics techniques for dose rate assessments; dose rate measurements were not part of the NDA campaign. These data are primarily the passive gamma measurements of the spent nuclear fuel assemblies from the Swedish Nuclear Fuel and Waste Management Company (SKB).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Fast Neutron Evaluations for Advanced Lead Systems [Slides]

This presentation touches on fast neutron evaluations for advanced lead systems. This lecture covers project goals to evaluate lead (Pb) isotopes with a focus on improving predictive capabilities of fast systems. Additionally, the project sets out to benchmark available critical and shielding experiments with sensitivity to Pb and utilize RPI Quasi-Differential Scattering experiment for scattering reactions. This project will perform Resolved Resonance Region (RRR) and fast region evaluations for natural Pb isotopes with differential data on EXchange FORmat for experimental numerical nuclear reaction data (EXFOR) and ultimately will submit evaluations to the ENDF/B-VIII.1 library.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS1994

Aeroacoustic computation of gust-blade interaction

To better understand and address the challenges faced in computing the acoustics of flow fields, test problems must be considered. In the present study, the sound radiated by the interaction of a flat plate with an oncoming gust containing a two component, mean velocity is computed. The gust has a uniform mean flow in x with Mach number M(infinity) equal to 0.5. The gust's mean velocity in y is of smaller amplitude and is given by: v = 0.1 sin(pi/8(x/M(sub infinity) - t)). This problem has been posed for an upcoming ICASE/LaRC workshop on benchmark problems in computational aeroacoustics. A plate with a length of 30 units in x is used. The plate is assumed to be infinitesimally thin and is centered at the origin. All variables are made dimensionless using the scales specified. Acoustic quantities are obtained by numerically integrating the linearized Euler equations. Integration is performed on the computational domain -100.0 less than or equal to x less than or equal to 100.0, -100.0 less than or equal to y less than or equal to 100.0, using unit length grid spacing in x and in y. An integration scheme is sought which will provide accurate solution to the small quantities of interest at a minimal computational expense. Results indicate that with the given discretization a scheme of minimal fourth order accuracy might be adequate to approximate the waves within the given flow. Thus, a variation of the MacCormack scheme with fourth order accuracy in space and second order accuracy in time was chosen. A scheme with sixth order accuracy in space has also been implemented and results compared with those of the fourth order accurate scheme. To ensure no mass flux, zero normal velocity is assigned at the plate. This condition will induce a discontinuity in the pressure across the plate location. Values for the perturbation pressure p' along the surface of the plate are obtained using a one-sided, third order Taylor expansion, such that p'(sub y) = O. In accordance with the Kutta condition, perturbation pressure at the trailing edge is assigned to zero. In the far field, radiation boundary conditions have been implemented. The effectiveness of the far field conditions are validated by computing in a larger computational domain and comparing the results. Early in time, sound waves begin to radiate from the plate. A Doppler effect is observed. After the initial transients disappear, the strongest waves leave the trailing edge at an approximate 45 degree angle. The intensity pattern of pressure fluctuations shows five lobes (of increasing magnitude with increasing downstream direction) emerging from the plate. Undesirable short wave contaminants are observed in the computed pressure distribution along the plate surface. For a more accurate solution at small scales, a more refined discretization will be required.

Martin, James E.↗
DOE OSTI2012

USING CFD TO ANALYZE NUCLEAR SYSTEMS BEHAVIOR: DEFINING THE VALIDATION REQUIREMENTS

A recommended protocol to formulate numeric tool specifications and validation needs in concert with practices accepted by regulatory agencies for advanced reactors is described. The protocol is based on the plant type and perceived transient and accident envelopes that translates to boundary conditions for a process that gives the: (a) key phenomena and figures-of-merit which must be analyzed to ensure that the advanced plant can be licensed, (b) specification of the numeric tool capabilities necessary to perform the required analyses—including bounding calculational uncertainties, and (c) specification of the validation matrices and experiments--including the desired validation data. The result of applying the process enables a complete program to be defined, including costs, for creating and benchmarking transient and accident analysis methods for advanced reactors. By following a process that is in concert with regulatory agency licensing requirements from the start to finish, based on historical acceptance of past licensing submittals, the methods derived and validated have a high probability of regulatory agency acceptance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2011

REVIEW OF RESULTS FOR THE OECD/NEA PHASE VII BENCHMARK: STUDY OF SPENT FUEL COMPOSITIONS FOR LONG TERM DISPOSAL

This paper summarizes the problem specification and compares participants results for the OECD/NEA/WPNCS Expert Group on Burn-up Credit Criticality Safety Phase VII Benchmark Study of Spent Fuel Compositions for Long-Term Disposal. The Phase VII benchmark was developed to study the ability of relevant computer codes and associated nuclear data to predict spent fuel isotopic compositions and corresponding keff values in a cask configuration over the time duration relevant to spent nuclear fuel (SNF) disposal. The benchmark was divided into two sets of calculations: (1) decay calculations out to 1,000,000 years for provided pressurized-water-reactor (PWR) UO2 discharged fuel compositions and (2) burnup credit criticality calculations for a representative cask model at selected time steps. Contributions from 15 organizations and companies in 10 countries were submitted to the Phase VII benchmark exercise. This paper provides a description of the Phase VII benchmark and detailed comparisons of the participants isotopic compositions and keff values that were calculated with a diversity of computer codes and nuclear data sets. Differences observed in the calculated time-dependent nuclide densities are attributed to different decay data or code-specific numerical approximations. The variability of the keff results is consistent with the evaluated uncertainty associated with cross-section data.

Radulescu, Georgeta↗
DOE OSTI2012

Calculation of the Phenix end-of-life test in natural circulation with the CATHARE code

The Inst. of Radiological Protection and Nuclear Safety (IRSN) acts as technical support to French public authorities. As such, IRSN is in charge of safety assessment of operating and under construction reactors, as well as future projects. In this framework, one current objective of IRSN is to evaluate the ability and accuracy of numerical tools to foresee consequences of accidents. One of the advantages pointed up for fast reactors cooled by heavy liquid metal is the possibility of decay heat removal based on natural convection. The promotion of this passive cooling mode in future safety demonstrations will involve the use of adapted and validated numerical codes. After the final shutdown of the Phenix sodium cooled fast reactor in 2009, a set of tests covering different areas was conducted for code validation, including a natural circulation test in the primary circuit. Experimental data were issued by CEA to organize a benchmark exercise in the frame of an IAEA Coordinated Research Project (CRP), with the objective to assess the system-codes capability in simulating the thermal-hydraulics behavior of sodium cooled fast reactors in such accidental conditions. IRSN participated to this benchmark with the CATHARE code. This code, co-developed by CEA, EDF, AREVA and IRSN and widely used for PWR safety studies, was recently extended for sodium applications. This paper presents the CATHARE modeling of the Phenix primary circuit and the results obtained. A relatively good agreement was found with available measurements considering the experimental uncertainties. This work stressed the local aspects of phenomena occurring during the natural convection establishment and the limits of a 0D/1D approach. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Neutron Number Probability Distributions in a Subcritical System Using the Forward Master Equation

The subject of this paper is the determination of the equilibrium probability distribution function (PDF) of the neutron population within a subcritical multiplying system in the presence of an intrinsic random source as a result of spontaneous fission (SF). Such systems are strongly stochastic and low order moments such as the mean and variance of the neutron number are not sufficient to characterize the true state of the neutron population. We base our work on the forward Master equation in a lumped model formulation for P{sub n} (t), n = 0, 1, 2,..., the probability of there existing η neutrons at time t and obtain solutions for the steady state distributions. The key parameters in this model, neutron lifetime and fission probability, are rigorously obtained by numerically solving the k-eigenvalue problem in a one-dimensional spherical system and using standard definitions of lumped parameters in terms of production and loss rates in finite systems. Previous work has examined single-chain PDFs (a single fission and the resulting progeny) for neutrons, uncoupled neutron-photon single-chain PDFs, both using a lumped backward Master equation formulation, as well as neutron PDFs in supercritical systems. In this paper, we analyze strictly subcritical systems, for which we compare analytically derived solutions with numerical computations for different multiplicity distribution models. For subcritical systems where the neutron population remains finite at steady state, we show that the forward Master equation can be very efficiently solved numerically to obtain the equilibrium distributions. Finally, this work is motivated by potential application to passive interrogation for detection of diverted nuclear materials as well to criticality safety. The equilibrium neutron number probability distribution in subcritical systems has been numerically investigated for several models of the induced and spontaneous fission multiplicity distribution. A well known approximate but closed form solution, namely the quadratic model, was shown to be unacceptably accurate for subcritical media. The matrix inversion and the recursion methods agree well and were benchmarked with the binary fission model, but the recursion formulation proves far more computationally efficient. A qualitative change in the shape of the neutron PDF is observed for increasing source strength, as expected, and a transition from a stochastic to a deterministic system is expected for a sufficiently strong source. We are currently extending this approach to obtain the equilibrium joint distribution of neutrons within the system and those that have leaked, to explicitly represent the neutron PDF as observed by an external detector. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2015

Cloud-Based Numerical Weather Prediction for Near Real-Time Forecasting and Disaster Response

The use of cloud computing resources continues to grow within the public and private sector components of the weather enterprise as users become more familiar with cloud‐computing concepts, and competition among service providers continues to reduce costs and other barriers to entry. Cloud resources can also provide capabilities similar to high‐performance computing environments, supporting multi‐node systems required for near real‐time, regional weather predictions. Referred to as "Infrastructure as a Service", or IaaS, the use of cloud-based computing hardware in an on‐demand payment system allows for rapid deployment of a modeling system in environments lacking access to a large, supercomputing infrastructure. Use of IaaS capabilities to support regional weather prediction may be of particular interest to developing countries that have not yet established large supercomputing resources, but would otherwise benefit from a regional weather forecasting capability. Recently, collaborators from NASA Marshall Space Flight Center and Ames Research Center have developed a scripted, on‐demand capability for launching the NOAA/NWS Science and Training Resource Center (STRC) Environmental Modeling System (EMS), which includes pre‐compiled binaries of the latest version of the Weather Research and Forecasting (WRF) model. The WRF‐EMS provides scripting for downloading appropriate initial and boundary conditions from global models, along with higher‐resolution vegetation, land surface, and sea surface temperature data sets provided by the NASA Short‐term Prediction Research and Transition (SPoRT) Center. This presentation will provide an overview of the modeling system capabilities and benchmarks performed on the Amazon Elastic Compute Cloud (EC2) environment. In addition, the presentation will discuss future opportunities to deploy the system in support of weather prediction in developing countries supported by NASA's SERVIR Project, which provides capacity building activities in environmental monitoring and prediction across a growing number of regional hubs throughout the world. Capacity‐building applications that extend numerical weather prediction to developing countries are intended to provide near real‐time applications to benefit public health, safety, and economic interests, but may have a greater impact during disaster events by providing a source for local predictions of weather‐related hazards, or impacts that local weather events may have during the recovery phase.

Molthan, Andrew↗
NASA NTRS2019

On the Convergence of Numerical Computations for Both Exact and Approximate Solutions for Electromagnetic Scattering by Nonspherical Dielectric Particles

We summarize the size parameter range of the applicability of four lightscattering computational methods for nonspheric dielectric particles. These methods include two exact methods - the extended boundary condition method (EBCM) and the invariant imbedding T-matrix method (II-TM) and two approximate approaches - the physical-geometric optics method (PGOM) and the improved geometric optics method (IGOM). For spheroids, the single-scattering properties computed by EBCM and II-TM agree for size parameters up to 150, and the comparison gives us confidence in using IITM as a benchmark for size parameters up to 150 for other geometries (e.g., hexagonal columns) because the applicability of II-TM with respect to particle shape is generic, as demonstrated in our previous studies involving a complex aggregate. This study demonstrates the convergence of the exact II-TM and approximate PGOM solutions for the complete set of single-scattering properties of a nonspherical shape other than spheroids and circular cylinders with particle sizes of ~48λ, specifically a hexagonal column with a size parameter of length as kL=300, where k=2π/λ and L is the column length. IGOM is also quite accurate except near the exact 180º backscattering direction. This study demonstrates that a synergetic combination of the numerically-exact II-TM and the approximate PGOM can seamlessly cover the entire size parameter range of practical interest. To demonstrate the applicability of the approach, we compute the optical properties of dust particles with a downstream application to the retrieval of dust aerosol optical thickness and effective particle size from polarimetric observations.

Ping Yang↗
DOE OSTI2015

NWChem: Quantum Chemistry Simulations at Scale

Methods based on quantum mechanics equations have been developed since the 1930's with the purpose of accurately studying the electronic structure of molecules. However, it is only during the last two decades that intense development of new computational algorithms has opened the possibility of performing accurate simulations of challenging molecular processes with high-order many-body methods. A wealth of evidence indicates that the proper inclusion of instantaneous interactions between electrons (or the so-called electron correlation effects) is indispensable for the accurate characterization of chemical reactivity, molecular properties, and interactions of light with matter. The availability of reliable methods for benchmarking of medium-size molecular systems provides also a unique chance to propagate high-level accuracy across spatial scales through the multiscale methodologies. Some of these methods have potential to utilize computational resources in an effi*cient way since they are characterized by high numerical complexity and appropriate level of data granularity, which can be effi*ciently distributed over multi-processor architectures. The broad spectrum of coupled cluster (CC) methods falls into this class of methodologies. Several recent CC implementations clearly demonstrated the scalability of CC formalisms on architectures composed of hundreds thousand computational cores. In this context NWChem provides a collection of Tensor Contraction Engine (TCE) generated parallel implementations of various coupled cluster methods capable of taking advantage of many thousand of cores on leadership class parallel architectures.

chemistry↗
DOE OSTI2025

Solving high-dimensional partial integral differential equations: The finite expression method

Partial integro-differential equations (PIDEs) have broad applications in the sciences, from electro-magnetism to options pricing. Here, in this paper, we introduce a new finite expression method (FEX) to solve PIDEs. This approach builds upon the original FEX and its inherent advantages with new advances: 1) A novel method of parameter grouping is proposed to reduce the number of coefficients in high-dimensional function approximation; 2) A Taylor series approximation method is implemented to significantly improve the computational efficiency and accuracy of the evaluation of the integral terms of PIDEs. The new FEX based method, denoted FEX-PG to indicate the addition of the parameter grouping (PG) step to the algorithm, provides both high accuracy and interpretable numerical solutions, with the outcome being an explicit equation that facilitates intuitive understanding of the underlying solution structures. These features are often absent in traditional methods, such as finite element methods (FEM) and finite difference methods, as well as in deep learning-based approaches. To benchmark our method against recent advances, we apply the new FEX-PG to solve benchmark PIDEs in the literature. In high-dimensional settings, FEX-PG exhibits strong and robust performance, achieving relative errors on the order of single precision machine epsilon, significantly outperforming existing approaches based on neural networks.

Combinatorial optimization↗