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DOE OSTI2025

Demonstration of TOFFEE: A Response Uncertainty Quantification Tool

A key characteristic in neutron transport is nuclear data. Cross-section uncertainty is not used in MCNP6.3 to propagate response uncertainty without external analysis. Here, the TOol For Fast Error Estimation (TOFFEE) is a Python-based code developed to automate the propagation of cross-section uncertainty for MCNP evaluations. TOFFEE implements the sandwich rule to calculate the uncertainty from cross sections with sensitivity coefficients from MCNP6.3 and ENDF/B covariance data. In this paper, TOFFEE has been tested with benchmark experiments, and it has been compared to the uncertainty quantification capabilities of Sampler and TSUNAMI, within SCALE, to verify the application’s capabilities.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

VARI3D & PERSENT: Perturbation and Sensitivity Analysis (Revision 5)

The nodal diffusion method is one of the most widely used approaches in modern reactor analysis. In the nodal diffusion method, a coarse multi-group set of “homogenized” parameters is constructed such that the complex geometry of a reactor core along with the energy dependence of neutron and gamma ray cross sections in a nuclear reactor are conserved in the simpler geometry. The homogenization is typically done on a fuel assembly level as is the case in the DIF3D code developed at Argonne National Laboratory. The nodal methodology is used primarily to predict fuel cycle behavior of nuclear systems of which there is a substantial amount of validation in the literature. Another use of the nodal method is to obtain reactivity coefficients and kinetics parameters for use in a safety analysis of a given nuclear reactor. While there are many ways to obtain reactivity worth and kinetics parameters, the work presented in this manuscript is unique as it provides the user with the ability to compute reactivity worths, kinetics parameters, and cross section sensitivities with a Cartesian and hexagonal geometry-based transport code.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

A Data-driven, Physics-based Transport Model of Solar Energetic Particles Accelerated by Coronal Mass Ejection Shocks Propagating through the Solar Coronal and Heliospheric Magnetic Fields

Abstract In an effort to develop computational tools for predicting radiation hazards from solar energetic particles (SEPs), we have created a data-driven physics-based particle transport model to calculate the injection, acceleration, and propagation of SEPs from coronal mass ejection (CME) shocks traversing through the solar corona and interplanetary magnetic fields. The model runs on an input of corona and heliospheric plasma and magnetic field configuration from a magnetohydrodynamic model driven by solar photospheric magnetic field measurements superposed with observed CME shocks determined from coronagraph images. SEP source particles are injected at the shock using the result of diffusive shock acceleration formulation from a characteristic obliquity-dependent injection from a heated solar wind thermal tail population. With several advanced computation techniques involving stochastic simulation and integration, the model obtains the particle intensity at any location in interplanetary space through the rigorous solution to the time-dependent 5D focus transport equation in the phase space that includes perpendicular diffusion. We apply the model to the 2011 November 3 CME event. The calculation results reproduce multispacecraft SEP observations at Earth and STEREO-B reasonably well without normalization of particle flux. The observations at STEREO-A can be reproduced by rescaling particle energy or modified energy dependence of particle diffusion coefficients. This circumsolar SEP event seen by spacecraft at Earth, STEREO-A, and STEREO-B at widely separated longitudes can be explained by diffusive shock acceleration by a single CME shock with a moderate speed.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1986

Solution of nonlinear finite difference ocean models by optimization methods with sensitivity and observational strategy analysis

The paper studies with finite difference nonlinear circulation models the uncertainties in interesting flow properties, such as western boundary current transport, potential and kinetic energy, owing to the uncertainty in the driving surface boundary condition. The procedure is based upon nonlinear optimization methods. The same calculations permit quantitative study of the importance of new information as a function of type, region of measurement and accuracy, providing a method to study various observing strategies. Uncertainty in a model parameter, the bottom friction coefficient, is studied in conjunction with uncertain measurements. The model is free to adjust the bottom friction coefficient such that an objective function is minimized while fitting a set of data to within prescribed bounds. The relative importance of the accuracy of the knowledge about the friction coefficient with respect to various kinds of observations is then quantified, and the possible range of the friction coefficients is calculated.

Schroeter, Jens↗

NASA NTRS1990

Tropospheric hydroxyl concentrations and the lifetimes of hydrochlorofluorocarbons (HCFCs)

Three dimensional fields of modeled tropospheric OH concentrations are used to calculate lifetimes against destruction by OH for many hydrogenated halocarbons, including the CFC alternatives. The OH fields were taken from a 3-D chemical transport model (Spivakovsky et al. 1989) that accurately simulates the global measurements of methyl chloroform (derived lifetime of 5.5 years). The lifetimes of various hydro-halocarbons are shown to be insensitive to possible spatial variations and seasonal cycles. It is possible to scale the HCFC lifetimes to that of methyl chloroform or methane by using the ratio of the rate coefficients for reaction with OH at an appropriate temperature, about 277 K.

Prather, Michael J.↗

NASA NTRS2005

Static Aerodynamic Performance Investigation of a Fluid Shield Nozzle

In pursuit of an acoustically acceptable, high performance exhaust system capable of meeting Federal Aviation Regulation 36 Stage 3 noise goals for the High Speed Civil Transport application, General Electric Aircraft Engines conducted a design study to incorporate a fluid shield into a 36-chute suppressor exhaust-nozzle system. After a full scale preliminary mechanical design of the resulting fluid shield exhaust system, scale model aerodynamic performance tests and acoustic tests were conducted to establish both aerodynamic performance and acoustic characteristics. Data are presented as thrust coefficients, discharge coefficients, chute-base pressure drags, and plug static pressure distributions.

Balan, C.↗

NASA NTRSDate not supplied

Satellite-Assisted Particulate Matter (SAPM) for the Models, In situ, and Remote sensing of Aerosols (MIRA) Working Group

Models, In situ, and Remote sensing of Aerosols (MIRA) is an international working group that aims to foster collaborations amongst these three major aerosol specialties. It consists of a collection of interdisciplinary and independently funded projects/topics with clearly-defined goals. Currently there are four MIRA topic areas, including Satellite-Assisted Particulate Matter (SAPM), which is focused specifically on fine particulate matter (PM2.5). The study of PM2.5 is important due to its significant contribution to air pollution and resultant, adverse human health effects. The goal of the SAPM topic group is to conduct and provide intercomparisons of various methods and techniques to obtain surface PM2.5 estimates assisted by satellite remote sensors, global aerosol models, and in situ aerosol measurements. Some benefits of space-based/model-assisted PM2.5 retrievals include providing PM2.5 approximations in regions with poor in situ ground station coverage and a means for assessing spatial/temporal PM2.5 variations on regional and/or global scales. Furthermore, benefits of spaceborne lidar/model-assisted PM2.5 retrievals include providing nighttime PM2.5 estimates and characterization of near-surface aerosol vertical structure. SAPM is seeking international datasets of mass scattering/absorption coefficient and aerosol hygroscopic properties for different aerosol species, as well as ground-based in situ PM2.5 measurements. In this poster presentation, we give an overview of SAPM, and show results from three recent/ongoing PM2.5 studies. These efforts involve deriving surface PM2.5 concentrations from two spaceborne lidars, the Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) and Cloud-Aerosol Transport System (CATS), and investigating key variables that impact the estimation of PM2.5 from model simulated aerosol optical depth (AOD) using the Goddard Earth Observing System (GEOS) model.

Travis D. Toth↗

NASA NTRS2023

A Data-driven, Physics-based Transport Model of Solar Energetic Particles Accelerated by Coronal Mass Ejection Shocks Propagating through the Solar Coronal and Heliospheric Magnetic Fields

In an effort to develop computational tools for predicting radiation hazards from solar energetic particles (SEPs), we have created a data-driven physics-based particle transport model to calculate the injection, acceleration, and propagation of SEPs from coronal mass ejection (CME) shocks traversing through the solar corona and interplanetary magnetic fields. The model runs on an input of corona and heliospheric plasma and magnetic field configuration from a magnetohydrodynamic model driven by solar photospheric magnetic field measurements superposed with observed CME shocks determined from coronagraph images. SEP source particles are injected at the shock using the result of diffusive shock acceleration formulation from a characteristic obliquity-dependent injection from a heated solar wind thermal tail population. With several advanced computation techniques involving stochastic simulation and integration, the model obtains the particle intensity at any location in interplanetary space through the rigorous solution to the time-dependent 5D focus transport equation in the phase space that includes perpendicular diffusion. We apply the model to the 2011 November 3 CME event. The calculation results reproduce multispacecraft SEP observations at Earth and STEREO-B reasonably well without normalization of particle flux. The observations at STEREO-A can be reproduced by rescaling particle energy or modified energy dependence of particle diffusion coefficients. This circumsolar SEP event seen by spacecraft at Earth, STEREO-A, and STEREO-B at widely separated longitudes can be explained by diffusive shock acceleration by a single CME shock with a moderate speed.

Solar energetic particles↗

DOE OSTI2024

Permeability and Induced Polarization of Mudstones

Electrical measurements can be used to estimate hydraulic properties such as permeability ( k ) in sedimentary rocks. Previous work has focused on sandstones, siltstones, and carbonates, while investigations on mudstones have rarely been reported. In this study, we report on electrical geophysical measurements for 23 mudstone samples using an experimental approach designed to reliably saturate these low permeability mudstones. The modified Hagen-Poiseuille model linking permeability to the formation factor ( F ) and an effective pore radius ( r ) provides an excellent fit to the data set with a near-constant pore radius, indicating that the effective porosity (1/ F ) is the controlling factor on k . In these samples, the surface area normalized to pore volume ( S por ), frequently used in permeability estimation models, varies by 1–2 orders of magnitude and is thus not a reliable proxy of the inverse effective hydraulic radius. The formation factor also exerts the primary control on induced polarization (IP) parameters, whereas Spor shows no relation to the IP parameters. A strong linear relationship is found between IP parameters (imaginary conductivity and normalized chargeability) and surface conductivity, although the proportionality factor is significantly lower than those observed in more permeable rocks and sediments. Apparent relationships between the polarization strength-derived and time constant-derived geophysical length scales and the effective hydraulic radius appear to be driven by variations in the electrochemical parameters (i.e., specific polarizability and diffusion coefficient). Overall, these findings emphasize that predicting hydraulic properties from electrical measurements in fine-grained rocks remains challenging and requires further investigation into the electrochemical properties involved.

58 GEOSCIENCES↗

DOE OSTI2022

Investigation of Rare Earth Elements Mobility Using Molecular Dynamics

Rare Earth Elements (REE) are critical many applications such as electronics, permanent magnets, agricultural etc. Effective separation of REEs is a challenge due to their similarities in chemical and physical properties. Current separation processes are costly and environmentally detrimental. Therefore, research on REEs mobility in water-based solvents is necessary to design effective separation processes. In this research, the key kinetic and thermodynamic parameters, including diffusion coefficient and hydration shell are determined under the influence of external electric field. The diffusion coefficient of metal ions increases due to electric field in pure water.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Transport of Ligand Coordinated Iron and Chromium through Cation-Exchange Membranes

Fluxes of negatively charged ligand-coordinated iron, Fe(CN) 6 3/4- , and chromium, CrPDTA 1/2− , through two promising commercial cation-exchange membranes, Aquivion E87–05S and Fumasep E-620(K), were measured as functions of current density. The magnitude of the partial current density reached a maximum of − 43 μ A cm −2 at the maximum applied current density magnitude of − 43 mA cm −2 for Fe(CN) 6 3/4− transport through Aquivion, or 0.1% of the total current density. Fumasep E-620(K) blocks practically all crossover of both compounds. Both membranes sorb more Fe(CN) 6 3/4− and CrPDTA 1/2− than predicted by Donnan equilibrium, and low crossover rates can be attributed mainly to slow diffusion, not charge-based rejection of co-ions. The magnitude of the diffusion coefficient appears to correlate with hydraulic permeability. Although Aquivion E87–05S and Fumasep E-620(K) have significant and observable differences in membrane crossover rates, cells built with the DI-soaked membranes offer similarly high coulombic efficiency, indicating the relatively small contribution that crossover makes to inefficiency over a single cycle.

25 ENERGY STORAGE↗

NASA NTRS1974

Wind-tunnel investigation of an externally blown flap STOL transport model including and investigation of wall effects

A wind-tunnel investigation was conducted in the Langley V/STOL tunnel and in a scaled version of the Ames 40- by 80-foot tunnel test section installed as a liner in the Langley V/STOL tunnel to determine the effect of test-section size on aerodynamic characteristics of the model. The model investigated was a swept-wing, jet-powered, externally blown flap (EBF) STOL transport configuration with a leading-edge slat and triple-slotted flaps. The model was an 0.1645-scale model of a 11.58-meter (38.0-ft) span model designed for tests in a 40- by 80-foot tunnel. The data compare the aerodynamic characteristics of the model with and without the tunnel liner installed. Data are presented as a function of thrust coefficient over an angle-of-attack range of 0 deg to 25 deg. A thrust-coefficient range up to approximately 4.0 was simulated, most ot the tests being conducted at a free-stream dynamic pressure of 814 Newtons/sq m (17 lb sq ft). The data are presented with a minimum of analysis.

Gentry, G. L., Jr.↗

NASA NTRS1974

First results of a general circulation model applied to the SST-NOx problem

Results of model runs, one using two-dimensional distribution of NO2 in the unperturbed stratosphere and another including an additional localized source of NO2 to approximate the effect of SSTs, are reported. The general circulation model and chemical reactions are described, and corrections in the previous latitudinal and seasonal gradients of total columnar ozone and the diffusion coefficient in the neighborhood of the tropopause are noted. Excellent agreement with previous observations was obtained. Global distributions of ozone and NO2 are described and represented in graphs. Results indicate ozone reduction of approximately 16% in the Northern Hemisphere and approximately 8% in the Southern Hemisphere, with the mid-latitude source of NO2 apparently having a blocking effect on the horizontal transport of ozone, resulting in larger reductions of ozone at high latitudes than at low ones.

Cunnold, D. M.↗

NASA NTRS2007

Experiments in Transitional Boundary Layers With Emphasis on High Free-Stream Disturbance Level, Surface Concave Curvature and Strong Favorable Streamwise Pressure Gradient Effects

Experiments on boundary layer transition with flat, concave and convex walls and various levels of free-stream disturbance and with zero and strong streamwise acceleration have been conducted. Measurements of both fluid mechanics and heat transfer processes were taken. Examples are profiles of mean velocity and temperature; Reynolds normal and shear stresses; turbulent streamwise and cross-stream heat fluxed; turbulent Prandtl number; and streamwise variations of wall skin friction and heat transfer coefficient values. Free-stream turbulence levels were varied over the range from about 0.3 percent to about 8 percent. The effects of curvature on the onset of transition under low disturbance conditions are clear; concave curvature leads to an earlier and more rapid transition and the opposite is true for convex curvature This was previously known but little documentation of the transport processes in the flow was available

Simon, T. W.↗

NASA NTRS2018

Evaluation of Modeling NO2 Concentrations Driven by Satellite-Derived and Bottom-Up Emission Inventories Using In-Situ Measurements Over China

Chemical transport models together with emission inventories are widely used to simulate NO2 concentrations over China, but validation of the simulations with in situ measurements has been extremely limited. Here we use ground measurements obtained from the air quality monitoring network recently developed by the Ministry of Environmental Protection of China to validate modeling surface NO2 concentrations from the CHIMERE regional chemical transport model driven by the satellite-derived DECSO and the bottom-up MIX emission inventories. We applied a correction factor to the observations to account for the interferences of other oxidized nitrogen compounds (NOz), based on the modeled ratio of NO2 to NOz. The model accurately reproduces the spatial variability in NO2 from in situ measurements, with a spatial correlation coefficient of over 0.7 for simulations based on both inventories. A negative and positive bias is found for the simulation with the DECSO (slopeD0.74 and 0.64 for the daily mean and daytime only) and the MIX (slopeD1.3 and 1.1) inventories, respectively, suggesting an underestimation and overestimation of NOx emissions from corresponding inventories. The bias between observed and modeled concentrations is reduced, with the slope dropping from 1.3 to 1.0 when the spatial distribution of NOx emissions in the DECSO inventory is applied as the spatial proxy for the MIX inventory, which suggests an improvement of the distribution of emissions between urban and suburban or rural areas in the DECSO inventory compared to that used in the bottom-up inventory. A rough estimate indicates that the observed concentrations, from sites predominantly placed in the populated urban areas, may be 10-40% higher than the corresponding model grid cell mean. This reduces the estimate of the negative bias of the DECSO-based simulation to the range of -30 to 0% on average and more firmly establishes that the MIX inventory is biased high over major cities. The performance of the model is comparable over seasons, with a slightly worse spatial correlation in summer due to the difficulties in resolving the more active NOx photochemistry and larger concentration gradients in summer by the model. In addition, the model well captures the daytime diurnal cycle but shows more significant disagreement between simulations and measurements during nighttime, which likely produces a positive model bias of about 15% in the daily mean concentrations. This is most likely related to the uncertainty in vertical mixing in the model at night.

NO2 modelling↗

DOE OSTI2022

Comparison of Fission Product Release Predictions using PARFUME and BISON with Results from the AGR-3/4 Irradiation Experiment

The PARFUME (PARticle Fuel ModEl) fuel performance modeling code and the BISON nuclear fuel performance application built on the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element library were used to predict the fission product release from tristructural isotropic (TRISO) coated fuel particles and compacts during the third and fourth irradiation experiment of the Advanced Gas Reactor (AGR-3/4) Fuel Development and Qualification Program. The fuel performance modeling codes PARFUME and BISON modeled the AGR-3/4 irradiation experiment using the fuel compact time-averaged volume averaged (TAVA) daily temperatures for a total irradiation duration of 369.1 effective full power days (EFPD) to predict the release fraction of the fission product silver (Ag-110m) from a representative TRISO-coated fuel particle from AGR-3/4 compacts. Post-irradiation examination (PIE) measurements provided data on the release of these fission products in the compacts outside of the silicon carbide (SIC) layer. The PARFUME and BISON results were then compared to the silver release measured from compact gamma scanning. The results showed good agreement between PARFUME and BISON but both codes under-predicted the silver release fraction for all the compacts. In addition, BISON was used to model and predict the fission product concentration radial profile outside of the compacts in capsules’ inner and outer rings. These rings were either comprised of matrix and/or structural graphite. To obtain the concentration profiles of silver, cesium, and strontium, a sorption isotherm model was developed in BISON to capture the effects of fission product transport across the gaps between the concentric rings. The general shape of the concentration radial profiles as calculated by BISON were similar in the inner ring (IR) but varied in the outer ring (OR) depending on the fission product of interest or capsule temperature. Using this methodology and model, BISON now has the capability to aid in developing new fission product diffusion coefficients for matrix or structural graphite materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRSDate not supplied

Aeroacoustic Study of a Subscale Large Civil Transport (STAR) Model – Part 2: Validation of Simulated Results

Aeroacoustic measurements of the 26%-scale, semispan Boeing 777-200 Subsonic Transport Aeroacoustic Research (STAR) model tested in the NASA Ames Research Center 40- by 80-foot wind tunnel were used to ascertain the efficacy of high-fidelity simulations to accurately predict noise from the landing gear of large commercial transports. The simulations, conducted with the lattice Boltzmann solver PowerFLOW®, used a digital replica of the STAR model with or without main landing gear deployed and slats and flaps set to their highest deflection angles to represent aircraft during landing. The computations were performed at a Mach number of 0.21, Reynolds number of 8.2 million based on the model mean aerodynamic chord, and other conditions prevalent during the STAR model test. Measured and computed surface pressures were in very good agreement at most port locations on the model, as were global force coefficients, indicating that the simulations captured the impact of main gear deployment on inboard flap loading. Noise sources produced by the main landing gear and high-lift devices were determined via source localization maps generated with CLEAN from synthetic and experimental data. In general, very good agreement between predicted and measured acoustic source location and relative strength was observed in the maps. Comparisons of far-field noise spectra obtained from the CLEAN deconvolution maps showed remarkable agreement between synthetic and experimental broadband noise at low and medium frequencies. Main landing gear sources for model-scale frequencies above 7,000 Hz could not be resolved with the spatial resolution used during the simulations.

airframe noise↗

DOE OSTI2022

Measurement of prompt D s + -meson production and azimuthal anisotropy in Pb–Pb collisions at s NN = 5.02 TeV

The production yield and angular anisotropy of prompt $D^{+}_{s}$ mesons were measured as a function of transverse momentum (p T ) in Pb–Pb collisions at a centre-of-mass energy per nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV collected with the ALICE detector at the LHC. $D^{+}_{s}$ mesons and their charge conjugates were reconstructed at midrapidity (|y| < 0.5) from their hadronic decay channel $D^{+}_{s}$ → φπ + , with φ → K - K + , in the p T intervals 2 < p T < 50 GeV/c and 2 < p T < 36 GeV/c for the 0–10% and 30–50% centrality intervals. For p T > 10 GeV/c, the measured $D^{+}_{s}$ -meson nuclear modification factor R AA is consistent with the one of non-strange D mesons within uncertainties, while at lower pT a hint for a $D^{+}_{s}$ -meson R AA larger than that of non-strange D mesons is seen. The enhanced production of $D^{+}_{s}$ relative to non- strange D mesons is also studied by comparing the pT-dependent $D^{+}_{s}$ /D 0 production yield ratios in Pb–Pb and in pp collisions. The ratio measured in Pb–Pb collisions is found to be on average higher than that in pp collisions in the interval 2 < p T < 8 GeV/c with a significance of 2.3σ and 2.4σ for the 0–10% and 30–50% centrality intervals. The azimuthal anisotropy coefficient v2 of prompt $D^{+}_{s}$ mesons was measured in Pb–Pb collisions in the 30–50% centrality interval and is found to be compatible with that of non-strange D mesons. The main features of the measured RAA, $D^{+}_{s}$ /D 0 ratio, and v 2 as a function of p T are described by theoretical calculations of charm-quark transport in a hydrodynamically expanding quark–gluon plasma including hadronisation via charm-quark recombination with light quarks from the medium. The p T -integrated production yield of $D^{+}_{s}$ mesons is compatible with the prediction of the statistical hadronisation model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗