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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector

The effect of small changes in the specimen-to-detector distance on the unit-cell parameters is examined for synchrotron powder diffraction in Debye–Scherrer (transmission) geometry with a flat area detector. An analytical correction equation is proposed to fix the shift in 2θ values due to specimen capillary displacement. This equation does not require the use of an internal reference material, is applied during the Rietveld refinement step, and is analogous to the specimen-displacement correction equations for Bragg–Brentano and curved-detector Debye–Scherrer geometry experiments, but has a different functional form. The 2θ correction equation is compared with another specimen-displacement correction based on the use of an internal reference material in which new integration and calibration parameters of area-detector images are determined. Example data sets showing the effect of a 3.3 mm specimen displacement on the unit-cell parameters for 25°C CeO 2 , including both types of displacement correction, are described. These experiments were performed at powder X-ray diffraction beamlines at the National Synchrotron Light Source II at Brookhaven National Laboratory and the Advanced Photon Source at Argonne National Laboratory.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Erratum to: Data Fusion to Support Integrated Nuclear Detonation Detection [Slides]

The original document (LA-UR-22-29547) contained minor equation errors that approximate correct equations that couple the multi-sensor, serial system detector thresholds for a seismic Rayleigh wave detector and an acoustic energy detector. Those errors appeared on slides 62-67. This erratum associates the following slides with the erroneous slides. The numbers of the erroneous slides are marked at the upper right in small text in orange. A result of those errors over-predict the performance of the two-sensor serial network, that is, the former document provides an optimistic estimate of system performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Accelerated 133 Xe Quantification in Samples Containing Significant 133 mXe

The quantification of 133 Xe in the presence of its mother radionuclide 133 mXe requires the full quantification of both to perform the ingrowth correction for 133 Xe. Due to the nature of both of these radionuclides, the 133 mXe requires significantly more time to quantify by High Purity Germanium (HPGe) detectors due to lower production yields, lower gamma emission probabilities, and lower detection efficiencies. This work shows that 133 Xe and 133 mXe quantification can be accelerated by measuring the 133m:133 activity ratio for a large batch of material and applying this activity ratio to assays of lower activity subsamples of the same batch of material. Included in this report are derivations of the required decay correction equations, and experiments using actual samples to validate the performance of these equations. A detector calibration method is also shown that leverages this method as an alternative to existing calibration methods for 133 mXe quantification.

133mXe↗
DOE OSTI2022

A correction procedure for self-induced velocity of a finite-sized particle in two-way coupled Euler–Lagrange simulations

The importance of incorporating a correction to undo the self-induced perturbation velocity of a particle, when its size becomes comparable to the Eulerian grid, in a two-way coupled Euler–Lagrange (EL) simulation is now well appreciated. The present work improves upon the prior correction procedures in a few important ways. First, the past correction procedures have been scalar-based with the assumption that the quasi-steady force is the source of self-induced velocity perturbation. Here we generalize to a vector correction procedure and thereby the directions of feedback force and relative velocity can be different. This allows the correction procedure to be used even in the presence of added-mass, history, and lift forces. Second, the effect of a nearby wall has been systematically included in the correction procedure. The correction procedure depends on fundamental Oseen solutions of streamwise and transverse regularized feedback forces. We present a Fourier transform-based analytical approach to obtaining these regularized Oseen solutions. We also present a step-by-step numerical procedure for obtaining the Oseen solutions in any EL code. With the analytical or numerical Oseen functions, the correction procedure can be easily implemented in any EL code. Iterations are required in solving the implicit correction equations and it is demonstrated that the correction procedure converges rapidly within three or four iterations. In conclusion, a simple empirical approach is also presented to account for unsteady effects in the correction procedure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Improved reference system for the corrected rigid spheres equation of state model

The Corrected Rigid Spheres (CRIS) EOS model, developed from fluid perturbation theory using a hard sphere reference system, has been successfully used to calculate the EOS of many materials, including gases and metals. The radial distribution function (RDF) plays a pivotal role in choosing the sphere diameter, through a variational principle, as well as the thermodynamic response. Despite its success, the CRIS model has some shortcomings in that it predicts too large a temperature for liquid-vapor critical points, can break down at large compression, and is computationally expensive. In this paper, we first demonstrate that an improved analytic representation of the hard sphere RDF does not alleviate these issues. Relaxing the strict adherence of the RDF to hard spheres allows an accurate fit to the isotherms and vapor dome of the Lennard-Jones fluid using an arbitrary reference system. Second order correction are eliminated, limiting the breakdown at large compression and significantly reducing the computation cost. The transferrability of the new model to real systems is demonstrated on argon, with an improved vapor dome compared to the original CRIS model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Undersizing of aged African biomass burning aerosol by an ultra-high-sensitivity aerosol spectrometer

The ultra-high-sensitivity aerosol spectrometer (UHSAS) differs from most other optical particle spectrometers by using a high-power infrared (IR) laser to detect small particles and reduce the sizing ambiguity due to the non-monotonicity of scattering with particle size. During the NASA ORACLES project (ObseRvations of Aerosols above CLouds and their intEractionS) over the southeast Atlantic Ocean, the UHSAS clearly undersized particles in the biomass burning plume extending from southern Africa. Since the horizontal and vertical extent of the plume was vast, the NASA P-3B research aircraft often flew through a fairly uniform biomass burning plume for periods exceeding 30 min, sufficient time to explore the details of the UHSAS response by selecting single particle sizes with a differential mobility analyzer (DMA) and passing them to the UHSAS. This was essentially an in-flight calibration of the UHSAS using the particles of interest. Two modes of responses appeared. Most particles were undersized by moderate amounts, ranging from not at all for 70 nm aerosols to 15 % for 280 nm particles. Mie scattering calculations show that composition-dependent refractive index of the particles cannot explain the pattern. Heating of brown carbon or tarballs in the beam causing evaporation and shrinking of the particles is the most plausible explanation, though mis-sizing due to non-sphericity cannot be ruled out. A small fraction (10 %–30 %) of the particles were undersized by 25 % to 35 %. Those were apparently the particles containing refractory black carbon. Laboratory calibrations confirm that black carbon is drastically undersized by the UHSAS, because particles heat to their vaporization point and shrink. A simple empirical correction equation was implemented that dramatically improves agreement with DMA distributions between 100 and 500 nm. It raised the median particle diameter by 18 nm, from 163 to 181 nm, during the August 2017 deployment and by smaller amounts during deployments with less intense pollution. Calculated scattering from UHSAS size distributions increased by about 130 %, dramatically improving agreement with scattering measured by nephelometers. The correction is only valid in polluted instances; clean marine boundary layer and free troposphere aerosols behaved more like the calibration spheres. We were unable to directly test the correction between 500 and 1000 nm, though aerodynamic particle sizer (APS) data appear to show that the correction is poor at the largest diameters, which is no surprise as the composition of those particles is likely to be quite different than that of the accumulation mode. This adds to the evidence that UHSAS data must be treated cautiously whenever the aerosol may absorb infrared light. Similar corrections may be required whenever brown carbon aerosol is present.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Erratum: “Adiabatic matching of particle bunches in a plasma-based accelerator in the presence of ion motion” [Phys. Plasmas 28 , 053102 (2021)]

We would like to correct an error affecting the horizontal scale of panels (c) and (d) of Fig. 4 in Ref. 1. A scale factor of k p was neglected when generating the plots. The correct figure is shown below. Further, the authors would like to thank Yujian Zhao for pointing out this issue. We would also like to correct a typo introduced during the preparation of the proofs and affecting Eq. (25); the correct equation reads. (Formula presented). All the conclusions of the paper are unaffected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Leptodermic corrections to the TOV equations and nuclear astrophysics within the effective surface approximation

The macroscopic model for a neutron star (NS) as a liquid drop at the equilibrium is used to extend the Tolman-Oppenheimer-Volkoff (TOV) equations taking into account the gradient terms responsible for the system surface. The parameters of the Schwarzschild metric in the spherical case are found with these surface corrections to the known leading (zero) order of the leptodermic approximation a/R << 1, where a is the NS effective-surface (ES) thickness, and R is the effective NS radius. The energy density $\mathscr{E}$ is considered in a general form including the functions of the particle number density and of its gradient terms. The macroscopic gravitational component $Φ$(ρ) of the energy density is taken into account in the simplest form as expansion in powers of $ρ$ – $\overline{ρ}$, where $\overline{ρ}$ is the saturation density, up to second order, in terms of its contributions to the separation particle energy and incompressibility. Density distributions ρ across the NS ES in the normal direction to the ES, which are derived in the simple analytical form at the same leading approximation, was used for the derivation of the modified TOV (MTOV) equations by accounting for their NS surface corrections. As a result, the MTOV equations are analytically solved at first order and the results are compared with the standard TOV approach of the zero order.

Magner, A. G. [Institute for Nuclear Research, Kyi↗
DOE OSTI2022

A simple improved low temperature correction for the hierarchical equations of motion

The study of open system quantum dynamics has been transformed by the hierarchical equations of motion (HEOM) method, which gives the exact dynamics for a system coupled to a harmonic bath at arbitrary temperature and system–bath coupling strength. However, in its standard form, this method is only consistent with the weak-coupling quantum master equation at all temperatures when many auxiliary density operators are included in the hierarchy, even when low temperature corrections are included. Here, we propose a new low temperature correction scheme for the termination of the hierarchy based on Zwanzig projection, which alleviates this problem and restores consistency with the weak-coupling master equation with a minimal hierarchy. The utility of the new correction scheme is demonstrated on a range of model systems, including the Fenna–Matthews–Olson complex. The new closure is found to improve convergence of the HEOM even beyond the weak-coupling limit and is very straightforward to implement in existing HEOM codes.

Fay, Thomas P. (ORCID:000000030625731X)↗
DOE OSTI2024

Model-form Error Correction using Universal Differential Equations for an Agent-Based Model of Infectious Disease

This report demonstrates universal differential equations (UDEs) as an approach to bridge the gap between ordinary differential equations (ODE) models and agent-based models (ABMs). Using UDE models as surrogates for ABMs allows us to preserve the foundational ODE that represents global disease dynamics while coupling it with a neural network model to approximate functions for the local behaviors of the ABM.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A sixth order Mehrstellen scheme with an application to the Method of Local Corrections for the 3D Poisson equation

We present a sixth order finite difference scheme for Poisson’s equation when discretized with the compact 27-point stencil based on Mehrstellen corrections of the forcing function term f. Our approach results in a sixth order accurate solution error as opposed to a fourth-order error imposed by the classical Mehrstellen correction for the 19-point and 27-point stencils. The present study is a continuation of former work of Spotz and Carey (1996) on compact finite difference schemes for Poisson’s equation where sixth order convergence may be obtained under the assumption that the fourth order derivatives of f are determined analytically. Specifically, we show that sixth order convergence can still be attained when only values of f at grid points are available. The sixth order Mehrstellen scheme is further coupled with a Method of Local Corrections (MLC) 3D Poisson solver improving to sixth order accuracy the results reported in Kavouklis and Colella (2019). The MLC test case considered involves an adaptive grid that comprises 7.5 billion cells.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

High-order accurate solutions of the point kinetics equations with the spectral deferred correction method

Solving initial value problems with higher-order methods can improve the accuracy of the simulation results or the efficiency of the calculation. In this paper, we apply the spectral deferred correction (SDC) method to solve the initial value problem of the point kinetics equations (PKE). SDC is a stable, robust, and efficient high-order time-integration method capable of an arbitrary order of accuracy. For our implementation we show that it is A-stable for orders up to 8 and the order of accuracy is verified for PKE problems with a range of different reactivities. A 5.-order SDC method was then implemented to solve the exact PKE (EPKE) in the Transient Multilevel (TML) method of MPACT. The error from solutions of the EPKE is shown to be negligible. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Critique on “A Revisit of Navier-Stokes Equation”

In a recently published work (Sheng, 2020), Sheng identified inconsistencies in the concepts and principles leading to the Navier–Stokes equations and proposed a new asymmetric “friction tensor” to resolve these inconsistencies. We show that this friction tensor can be interpreted as the non-isotropic part of a vorticity-influenced viscous stress tensor following the analysis in Berdahl and Strang (1986). The asymmetric stress tensor however violates the principles of mechanical equilibrium in fluid flows that are free of external or body couples and is therefore non-physical in classical continuum hydrodynamics. We refute the arguments in favour of the asymmetric stress tensor in Sheng (2020) whilst also demonstrating that the friction tensor leads to the incorrect form of the Navier–Stokes equations in non-Cartesian co-ordinates and its ability to recover the correct governing equations in Cartesian co-ordinates is fortuitous.

asymmetric↗
DOE OSTI2025

Verification of the REBUS Software

Ongoing design activities at Argonne National Laboratory are requiring a thorough verification of the Argonne Reactor Computation codes be performed. REBUS is central to this system. The driver for this effort requires the Triangular-Z and hexagonal-Z core geometry options of REBUS to be verified. Previous work identified the REBUS features required to be verified to support current design activities, features of which are generally applicable to hexagonal-Z fast reactor designs. The scope of this verification effort includes verifying REBUS’s ability to correctly intepret the user input model, verifying that the features identified yield the intended results, and verifying the correctness of the REBUS output tables. The REBUS software verification relies heavily upon the accuracy of the embedded DIF3D software, the verification of which was completed and documented elsewhere. Given that DIF3D produces an accurate solution, the primary focus of the verification in the REBUS software is to ensure that it properly uses the DIF3D solution and that the depletion system (Bateman equations) are correctly implemented. This manuscript reiterates the verification tasks and displays results with respect to the features needed for current design activities. Analytic solutions of the Batemen equations are displayed and the results calculated with REBUS are displayed demonstrating the accuracy. Since coupled Bateman and neutron diffusion/transport solutions are extremely difficult to obtain, much of the focus is placed on how REBUS uses a given DIF3D solution assuming the accuracy of the DIF3D solution. The verification effort identified no issues that are debilitating or otherwise impactful to the design usage of REBUS, and thus REBUS version 11.0, release 3012 is considered verified. It is important to note that several outputs of REBUS are identified to be inaccurate, such as burnup in MWD/MT. Most of the relevant ones for VTR are generally accurate with 10-20% errors which is not impactful as all regular REBUS users are aware of this issue and know how to hand calculate the results. The REBUS manual further makes it clear that these values are consistent with the methodology being used by REBUS and thus the “errors” are more of an inconsistent definition with respect to what a user would expect given a definition in literature. Other issues that were identified included unclear documentation and software bugs all of which were inconsequential to the final results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

On closures for reduced order models - A spectrum of first-principle to machine-learned avenues

For over a century, reduced order models (ROMs) have been a fundamental discipline of theoretical fluid mechanics. Early examples include Galerkin models inspired by the Orr–Sommerfeld stability equation and numerous vortex models, of which the von Karman vortex street is one of the most prominent. Subsequent ROMs typically relied on first principles, like mathematical Galerkin models, weakly nonlinear stability theory, and two- and three-dimensional vortex models pioneered the data-driven proper orthogonal decomposition (POD) modeling. In early POD modeling, available data were used to build an optimal basis, which was then utilized in a classical Galerkin procedure to construct the ROM, but data have made a profound impact on ROMs beyond the Galerkin expansion. In this paper, we take a modest step and illustrate the impact of data-driven modeling on one significant ROM area. Specifically, we focus on ROM closures, which are correction terms that are added to the classical ROMs in order to model the effect of the discarded ROM modes in under-resolved simulations. Through simple examples, we illustrate the main modeling principles used to construct the classical ROMs, motivate and introduce modern ROM closures, and show how data-driven modeling, artificial intelligence, and machine learning have changed the standard ROM methodology over the last two decades. Finally, we outline our vision on how the state-of-the-art data-driven modeling can continue to reshape the field of reduced order modeling.

42 ENGINEERING↗
DOE OSTI2024

Generalized kinetic equation for tokamak plasma equilibrium distribution function

A generalised kinetic equation for the equilibrium distribution function in a finite beta, arbitrary tokamak plasma is derived. The equation is correct to second order in ρ/L (ρ is the particle Larmor radius and L is the system size). Resolving finite Larmor radius length scales with no restriction on the ratio of poloidal to total equilibrium magnetic field, B $\vartheta$ /B, it generalises the drift kinetic theory of [Hazeltine Phys. Plasmas 15 (1973) 77] to the limit of B $\vartheta$ /B ~ 1 (e.g. to ensure validity for spherical tokamaks). Two cases are considered. The first provides the equilibrium distribution function, consistent with the generalised gyrokinetic formalism of [Dudkovskaia et al. Plasma Phys. Control. Fusion 65 (2023) 045010], derived specifically to capture neoclassical equilibrium currents in gyrokinetic stability analyses in strong gradient regions. The second assumes short length scales in the direction perpendicular to the magnetic field, which can occur as a result of small coherent magnetic structures in the plasma, such as neoclassical tearing mode magnetic islands close to threshold. This then extends the drift island equations of [Dudkovskaia et al. Nucl. Fusion 63 (2023) 016020] for the plasma response to magnetic islands to a spherical tokamak plasma configuration. In conclusion, resolving ρ ~ ρ $\vartheta$ (or B $\vartheta$ ~ B), where ρ $\vartheta$ is the particle poloidal Larmor radius, is also expected to influence calculations of the magnetic island propagation frequency and the associated contributions to the island onset conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗