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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

A Generic Biogeochemical Module for Earth System Models: Next Generation BioGeoChemical Module (NGBGC), Version 1.0

Physical and biogeochemical processes regulate soil carbon dynamics and CO2 flux to and from atmosphere, influencing global climate changes. Integration of these processes into earth system models (e.g., community land models (CLM)), however, currently faces three major challenges: 1) extensive efforts are required to modify modeling structures and to rewrite computer programs to incorporate new or updated processes as new knowledge is being generated, 2) computational cost is prohibitively expensive to simulate biogeochemical processes in land models due to large variations in the rates of biogeochemical processes, and 3) various mathematical representations of biogeochemical processes exist to incorporate different aspects of fundamental mechanisms, but systematic evaluation of the different mathematical representations is difficult, if not possible. To address these challenges, we propose a new computational framework to easily incorporate physical and biogeochemical processes into land models. The new framework consists of a new biogeochemical module with a generic algorithm and reaction database so that new and updated processes can be incorporated into land models without the need to manually set up the ordinary differential equations to be solved numerically. The reaction database consists of processes of nutrient flow through the terrestrial ecosystems in plants, litter and soil. This framework facilitates effective comparison studies of biogeochemical cycles in an ecosystem using different conceptual models under the same land modeling framework. The approach was first implemented in CLM and benchmarked against simulations from the original CLM-CN code. A case study was then provided to demonstrate the advantages of using the new approach to incorporate a phosphorus cycle into the CLM model. To our knowledge, the phosphorus-incorporated CLM is a new model that can be used to simulate phosphorus limitation on the productivity of terrestrial ecosystems.

Fang, Yilin↗
NASA NTRS2017

Vector Radiative Transfer Code SORD: Performance Analysis and Quick Start Guide

We present a new open source polarized radiative transfer code SORD written in Fortran 9095. SORD numerically simulates propagation of monochromatic solar radiation in a plane-parallel atmosphere over a reflecting surface using the method of successive orders of scattering (hence the name). Thermal emission is ignored. We did not improve the method in any way, but report the accuracy and runtime in 52 benchmark scenarios. This paper also serves as a quick start users guide for the code available from ftp:maiac.gsfc.nasa.govpubskorkin, from the JQSRT website, or from the corresponding (first) author.

polarized radiative transfer↗
DOE OSTI2015

Wilson Dslash Kernel From Lattice QCD Optimization

Lattice Quantum Chromodynamics (LQCD) is a numerical technique used for calculations in Theoretical Nuclear and High Energy Physics. LQCD is traditionally one of the first applications ported to many new high performance computing architectures and indeed LQCD practitioners have been known to design and build custom LQCD computers. Lattice QCD kernels are frequently used as benchmarks (e.g. 168.wupwise in the SPEC suite) and are generally well understood, and as such are ideal to illustrate several optimization techniques. In this chapter we will detail our work in optimizing the Wilson-Dslash kernels for Intel Xeon Phi, however, as we will show the technique gives excellent performance on regular Xeon Architecture as well.

Lattice QCD, Wilson-Dslash, Parallel Computing, Op↗
DOE OSTI2020

Phase field benchmark problems targeting fluid flow and electrochemistry

Here, we continue our development of phase field model benchmark problems with the addition of a third set, complimenting our previously developed problems for diffusion, precipitation, dendritic growth and linear elasticity. These benchmark problems are being jointly developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST) along with input from the phase field community. The first problem in this third set targets Stokes flow, with a particular emphasis on flow around an obstruction placed asymmetrically in the domain. While Stokes flow is not traditionally in the canon of phase field problems, it is a class of problems gaining importance in areas such as filtration and water purification. The second problem deals with coupled Cahn-Hilliard diffusion and electrostatic forces, which is an important area in energy storage and battery sciences. We present our own solutions and discuss sources of numerical errors for the Stokes problem as well as simple checks to avoid fundamental issues in the coupled diffusion-electrostatics problem. The latter problem contains some subtleties that we expand on in an Appendix.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Numerical Simulations of Vortex Shedding in Hydraulic Turbines

Turbomachines for rocket propulsion applications operate with many different working fluids and flow conditions. Oxidizer boost turbines often operate in liquid oxygen, resulting in an incompressible flow field. Vortex shedding from airfoils in this flow environment can have adverse effects on both turbine performance and durability. In this study the effects of vortex shedding in a low-pressure oxidizer turbine are investigated. Benchmark results are also presented for vortex shedding behind a circular cylinder. The predicted results are compared with available experimental data.

Dorney, Daniel↗
DOE OSTI2011

Ionizing shocks in argon. Part I: Collisional-radiative model and steady-state structure

A detailed collisional-radiative model is developed and coupled with a single-fluid, two-temperature convection model for the transport of shock-heated argon. The model is used in a systematic approach to examine the effects of the collision cross sections on the shock structure, including the relaxation layer and subsequent radiative-cooling regime. We present a comparison with previous experimental results obtained at the University of Toronto's Institute of Aerospace Studies and the Australian National University, which serve as benchmarks to the model. It is shown here that ionization proceeds via the ladder-climbing mechanism, in which the upper levels play a dominant role as compared to the metastable states. Taking this into account, the present model is able to accurately reproduce the metastable populations in the relaxation zone measured in previous experiments, which is not possible with a two-step model. Our numerical results of the radiative-cooling region are in close agreement with experiments and have been obtained without having to consider radiative transport. In particular, it found that spontaneous emission involving the upper levels together with Bremsstrahlung emission account for nearly all radiative losses; all other significant radiative processes, resulting in transitions into the ground-state, are mostly self-absorbed and have a lesser impact. The effects of electron heat conduction are also considered and shown to have a large impact on the electron-priming region immediately behind the shock front; however, the overall effect on the induction length, i.e., the distance between the shock front and the electron avalanche, is small.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Uncertainty Quantification by Monte Carlo Analysis using CFD Simulations for GEMIX Benchmark Activities

Uncertainty quantification (UQ) methods can be applied to computational fluid dynamics (CFD) simulations for determining the uncertainty bands of the simulations results. In order to determine the applicability of these different methods, simple benchmark activities have been conducted by various group for comparison. The GEMIX (Generic Mixing experiment) test facility was used to develop benchmark data for this purpose by the Paul Scherrer Institute (PSI). The facility involves the mixing of two fluids that are initially separated. One of the two fluids is water with sugar dissolved in it to create a fluid with similar fluid properties to water, except for density. The other fluid was distilled water to reduce the uncertainty in the fluid's properties. During the experiments, velocity fields and concentration measurements were acquired at several planes of interest. The velocity fields were acquired using particle image velocimetry (PIV) and concentrations of each fluid were acquired using laser induced fluorescence (LIF). The inlet velocity profiles were acquired using laser Doppler velocimetry (LDV). The activity provided the opportunity to vary turbulence models, meshing methodologies, and numerical schemes for creation of uncertainty estimates. The present study investigates the usage of a simple Monte Carlo (MC) technique for varying the inlet boundary conditions of each inlet. The velocity profiles and densities of each inlet were specifically varied based on experiment measurement uncertainty. The intent was to isolate the uncertainty due to inlet quantities and not related to meshing, numerical scheme, or turbulence models. The comparisons of experimental and simulation results were found to be reasonably accurate. Though deficiencies were identified in the modeling approach to be corrected in future works by the authors. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Reactive Transport Modeling of Anthropogenic Carbon Mineralization in Stacked Columbia River Basalt Reservoirs

Numerical simulation of CO2 storage in basalts and related reactive lithologies requires modeling complex, coupled hydrologic and chemical processes, including multi-phase flow and transport, partitioning of CO2 into the aqueous phase, and chemical interactions with aqueous fluids and rock minerals. We conducted reactive transport simulations of the Wallula pilot-scale CO2 injection into the flow tops of the Grande Ronde Basalt using our PNNL STOMP-CO2 simulator with the ECKEChem reactive module. Our mineralization simulation of the ~1,000 tons of injected CO2 into the interflow zones was based on the hydrologic transport model we previously developed. For this work, the simulations considered geochemical reactions involving the basalt components, precipitates, formation brine, and injected CO2. In our benchmark case, carbonate minerals precipitated, resulting in ~20% of the CO2 being mineralized in 10 years. Increasing the reaction rate of a single primary mineral phase (clinopyroxene) by an order of magnitude resulted in a carbon mineralization reaction extent of ~90% over the same time interval. Based on these initial sensitivity analysis results, it is clear that a thorough understanding of primary mineral dissolution rates is required for accurately predicting long-term fate and transport of injected CO2 into basalt formations. Our reactive transport numerical simulations will be key components of commercial-scale CO2 storage operation permitting, de-risking, and optimization in mafic and ultramafic reservoirs.

Cao, Ruoshi↗
DOE OSTI2017

On-the-fly Doppler broadening of unresolved resonance region cross sections

In this paper, two methods for computing temperature-dependent unresolved resonance region cross sections on-the-fly within continuous-energy Monte Carlo neutron transport simulations are presented. The first method calculates Doppler broadened cross sections directly from zero-temperature average resonance parameters. In a simulation, at each event that requires cross section values, a realization of unresolved resonance parameters is generated about the desired energy and temperature-dependent single-level Breit-Wigner resonance cross sections are computed directly via the analytical Ψ-x Doppler integrals. The second method relies on the generation of equiprobable cross section magnitude bands on an energy-temperature mesh. Within a simulation, the bands are sampled and interpolated in energy and temperature to obtain cross section values on-the-fly. Both of the methods, as well as their underlying calculation procedures, are verified numerically in extensive code-to-code comparisons. Energy-dependent pointwise cross sections calculated with the newly-implemented procedures are shown to be in excellent agreement with those calculated by a widely-used nuclear data processing code. Relative differences at or below 0.1% are observed. Integral criticality benchmark results computed with the proposed methods are shown to reproduce those computed with a state-of-the-art processed nuclear data library very well. In simulations of fast spectrum systems which are highly-sensitive to the representation of cross section data in the unresolved region, k-eigenvalue and neutron flux spectra differences of <10 pcm and <1.0% are observed, respectively. The direct method is demonstrated to be well-suited to the calculation of reference solutions — against which results obtained with a discretized representation may be assessed — as a result of its treatment of the energy, temperature, and cross section magnitude variables as continuous. Also, because there is no pre-processed data to store (only temperature-independent average resonance parameters) the direct method is very memory-efficient. Typically, only a few kB of memory are needed to store all required unresolved region data for a single nuclide. However, depending on the details of a particular simulation, performing URR cross section calculations on-the-fly can significantly increase simulation times. Alternatively, the method of interpolating equiprobable probability bands is demonstrated to produce results that are as accurate as the direct reference solutions, to within arbitrary precision, with high computational efficiency in terms of memory requirements and simulation time. Analyses of a fast spectrum system show that interpolation on a coarse energy-temperature mesh can be used to reproduce reference k-eigenvalue results obtained with cross sections calculated continuously in energy and directly at an exact temperature to within <10 pcm. Probability band data on a mesh encompassing the range of temperatures relevant to reactor analysis usually require around 100 kB of memory per nuclide. Finally, relative to the case in which probability table data generated at a single, desired temperature are used, minor increases in simulation times are observed when probability band interpolation is employed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Sesame: A 2-dimensional solar cell modeling tool

This work introduces a new software package “Sesame” for the numerical computation of classical semiconductor equations. It supports 1 and 2-dimensional systems and provides tools to easily implement extended defects such as grain boundaries or sample surfaces. Sesame is designed to facilitate fast exploration of the system parameter space and to visualize local charge transport properties. Sesame has been benchmarked against other software packages, and results for single crystal and polycrystalline CdS-CdTe heterojunctions are presented. Sesame is distributed as a Python package or as a standalone GUI application, and is available at https://pages.nist.gov/sesame/.

14 SOLAR ENERGY↗
DOE OSTI2016

The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes

In a recent series of papers, it has been illustrated that a symmetrical quasi-classical (SQC) windowing model applied to the Meyer–Miller (MM) classical vibronic Hamiltonian provides an excellent description of a variety of electronically non-adiabatic benchmark model systems for which exact quantum results are available for comparison. In this study, the SQC/MM approach is used to treat energy transfer dynamics in site-exciton models of light-harvesting complexes, and in particular, the well-known 7-state Fenna–Mathews–Olson (FMO) complex. Again, numerically “exact” results are available for comparison, here via the hierarchical equation of motion (HEOM) approach of Ishizaki and Fleming, and it is seen that the simple SQC/MM approach provides very reasonable agreement with the previous HEOM results. Finally, it is noted, however, that unlike most (if not all) simple approaches for treating these systems, because the SQC/MM approach presents a fully atomistic simulation based on classical trajectory simulation, it places no restrictions on the characteristics of the thermal baths coupled to each two-level site, e.g., bath spectral densities (SD) of any analytic functional form may be employed as well as discrete SD determined experimentally or from MD simulation (nor is there any restriction that the baths be harmonic), opening up the possibility of simulating more realistic variations on the basic site-exciton framework for describing the non-adiabatic dynamics of photosynthetic pigment complexes.

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

Static multiresolution grids with inline hierarchy information for cosmic ray propagation

For numerical simulations of cosmic-ray propagation fast access to static magnetic field data is required. We present a data structure for multiresolution vector grids which is optimized for fast access, low overhead and shared memory use. The hierarchy information is encoded into the grid itself, reducing the memory overhead. Benchmarks show that in certain scenarios the differences in deflections introduced by sampling the magnetic field model can be significantly reduced when using the multiresolution approach.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Anisotropic thermal transport in bulk hexagonal boron nitride

Hexagonal boron nitride (h-BN) has received great interest in recent years as a wide band-gap analog of graphene-derived systems along with its potential in a wide range of applications, for example, as the dielectric layer for graphene devices. However, the thermal transport properties of h-BN, which can be critical for device reliability and functionality, are little studied both experimentally and theoretically. The primary challenge in the experimental measurements of the anisotropic thermal conductivity of h-BN is that typically the sample size of h-BN single crystals is too small for conventional measurement techniques, as state-of-the-art technologies synthesize h-BN single crystals with lateral sizes only up to 2.5 mm and thicknesses up to 200 μm. Recently developed time-domain thermoreflectance (TDTR) techniques are suitable to measure the anisotropic thermal conductivity of such small samples, as it only requires a small area of 50 × 50 μm 2 for the measurements. Accurate atomistic modeling of thermal transport in bulk h-BN is also challenging due to the highly anisotropic layered structure. Here we conduct an integrated experimental and theoretical study on the anisotropic thermal conductivity of bulk h-BN single crystals over the temperature range of 100–500 K using TDTR measurements with multiple modulation frequencies and a full-scale numerical calculation of the phonon Boltzmann transport equation starting from first principles. Our experimental and numerical results compare favorably for both the in-plane and the through-plane thermal conductivities. We observe unusual temperature dependence and phonon-isotope scattering in the through-plane thermal conductivity of h-BN and elucidate their origins. Here, this article not only provides an important benchmark of the anisotropic thermal conductivity of h-BN, but also develops fundamental insight into the nature of phonon transport in this highly anisotropic layered material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Updraft Constraints on Entrainment: Insights from Amazonian Deep Convection

Abstract Mixing of environmental air into clouds, or entrainment, has been identified as a major contributor to erroneous climate predictions made by modern comprehensive climate and numerical weather prediction models. Despite receiving extensive attention, the ad hoc treatment of this convective-scale process in global models remains poor. On the other hand, while limited-area high-resolution nonhydrostatic models can directly resolve entrainment, their sensitivity to model resolution, especially with the lack of benchmark mass flux observations, limits their applicability. Here, the dataset from the Observations and Modeling of the Green Ocean Amazon (GoAmazon2014/5) campaign focusing on radar retrievals of convective updraft vertical velocities is used with the aid of cloud-resolving model simulations of four deep convective events over the Amazon to provide insights into entrainment. Entrainment and detrainment are diagnosed from the model simulations by applying the mass continuity equation over cloud volumes, in which grid cells are identified by some thresholds of updraft vertical velocity and cloud condensates, and accounting for the sources and sinks of the air mass. Entrainment is then defined as the environmental air intruding into convective cores causing cloud volume to shrink, while detrainment is defined as cloudy grid cells departing the convective core and causing cloud volume to expand. It is found that the diagnosed entrainment from the simulated convective events is strongly correlated to the inverse of the updraft vertical velocities in convective cores, which enables a more robust estimation of the mixing time scale. This highlights the need for improved observational capabilities for sampling updraft velocities across diverse geographic and cloud conditions. Evaluation of a number of assumptions used to represent entrainment in parameterization schemes is also presented, as contrasted against the diagnosed one.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Simulated Half-Precision Implementation of Blocked QR Factorization and Graph Clustering Applications

We explored half-precision implementation of blocked QR algorithms with the following motivations: 1. New GPUs perform fast half-precision arithmetic (4 to 16 times as fast as doubleprecision). 2. QR factorization is a basic linear algebra tool useful for many physics and data analysis applications. 3. Communication-avoiding, parallelizable QR algorithms already exist for talland- skinny matrices. While the standard QR algorithms are highly unstable in half-precision, our numerical simulations show that the Tall-and-Skinny QR (TSQR) algorithm can improve the backward error of QR factorization. When using subspace iteration for graph clustering applications, half-precision accuracy in forming the eigenspace is sufficient for clustering with high precision and recall for some medium-scale benchmark problems. Note that all half-precision arithmetic were simulated with conversions to single-precision floats. Therefore, the results from this work are somewhat optimistic.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

CFD-based Design of LOX Pump Inlet Duct for Reduced Dynamic Loads

Numerical simulations have been completed for a variety of designs for a 90 deg elbow duct. The objective is to identify a design that minimizes the dynamic load entering a LOX turbopump located at the elbow exit. Designs simulated to date indicate that simpler duct geometries result in lower losses. Benchmark simulations have verified that the compressible flow code used in this study is applicable to these incompressible flow simulations.

Rothermel, Jeffry↗
NASA NTRS2003

CFD-Based Design of Turbopump Inlet Duct for Reduced Dynamic Loads

Numerical simulations have been completed for a variety of designs for a 90 deg elbow duct. The objective is to identify a design that minimizes the dynamic load entering a LOX turbopump located at the elbow exit. Designs simulated to date indicate that simpler duct geometries result in lower losses. Benchmark simulations have verified that the compressible flow codes used in this study are applicable to these incompressible flow simulations.

Rothermel, Jeffry↗