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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

SU-F-T-144: Analytical Closed Form Approximation for Carbon Ion Bragg Curves in Water

Purpose: Semi-empirical modeling is a powerful computational method in radiation dosimetry. A set of approximations exist for proton ion depth dose distribution (DDD) in water. However, the modeling is more complicated for carbon ions due to fragmentation. This study addresses this by providing and evaluating a new methodology for DDD modeling of carbon ions in water. Methods: The FLUKA, Monte Carlo (MC) general-purpose transport code was used for simulation of carbon DDDs for energies of 100–400 MeV in water as reference data model benchmarking. Based on Thomas Bortfeld’s closed form equation approximating proton Bragg Curves as a basis, we derived the critical constants for a beam of Carbon ions by applying models of radiation transport by Lee et. al. and Geiger to our simulated Carbon curves. We hypothesized that including a new exponential (κ) residual distance parameter to Bortfeld’s fluence reduction relation would improve DDD modeling for carbon ions. We are introducing an additional term to be added to Bortfeld’s equation to describe fragmentation tail. This term accounts for the pre-peak dose from nuclear fragments (NF). In the post peak region, the NF transport will be treated as new beams utilizing the Glauber model for interaction cross sections and the Abrasion- Ablation fragmentation model. Results: The carbon beam specific constants in the developed model were determined to be : p= 1.75, β=0.008 cm-1, γ=0.6, α=0.0007 cm MeV, σmono=0.08, and the new exponential parameter κ=0.55. This produced a close match for the plateau part of the curve (max deviation 6.37%). Conclusion: The derived semi-empirical model provides an accurate approximation of the MC simulated clinical carbon DDDs. This is the first direct semi-empirical simulation for the dosimetry of therapeutic carbon ions. The accurate modeling of the NF tail in the carbon DDD will provide key insight into distal edge dose deposition formation.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2017

Dissecting Reactor Antineutrino Flux Calculations

Current predictions for the antineutrino yield and spectra from a nuclear reactor rely on the experimental electron spectra from 235 U , 239 Pu , 241 Pu and a numerical method to convert these aggregate electron spectra into their corresponding antineutrino ones. In our present work we investigate quantitatively some of the basic assumptions and approximations used in the conversion method, studying first the compatibility between two recent approaches for calculating electron and antineutrino spectra. We then explore different possibilities for the disagreement between the measured Daya Bay and the Huber-Mueller antineutrino spectra, including the 238 U contribution as well as the effective charge and the allowed shape assumption used in the conversion method. Here, we observe that including a shape correction of about + 6 % MeV - 1 in conversion calculations can better describe the Daya Bay spectrum. Because of a lack of experimental data, this correction cannot be ruled out, concluding that in order to confirm the existence of the reactor neutrino anomaly, or even quantify it, precisely measured electron spectra for about 50 relevant fission products are needed. With the advent of new rare ion facilities, the measurement of shape factors for these nuclides, for many of which precise beta intensity data from TAGS experiments already exist, would be highly desirable.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Revisiting the Hail Radar Reflectivity–Kinetic Energy Flux Relation by Combining T-Matrix and Discrete Dipole Approximation Calculations to Size Distribution Observations

The retrieval of hail kinetic energy with weather radars or its simulation in numerical models is challenging because of the shape complexity and variable density of hailstones. We combine 3D scans of individual hailstones with measurements of the particle size distributions (PSD) and T-matrix calculations to understand how hail reflectivity Z changes when approximating hailstones as spheroids, as compared to the realistic shapes obtained by 3D scanning technology. Additionally, recent terminal velocity relations are used to compare Z to the hail kinetic energy flux E ˙ . We parameterize the hail backscattering cross sections at L, S, C, and X bands as a function of size between 0.5 and 5.0 cm, matching the range of the observed PSDs. The scattering calculations use the T-matrix method for size parameters below 1.0 and the discrete dipole approximation (DDA) method otherwise. The DDA calculations are done for 48 digital models of realistic hailstones of sizes between 1 and 5 cm. The DDA cross sections are calculated for multiple orientations and averaged assuming a fully random orientation distribution to provide a single value per hailstone. The T-matrix reflectivity assuming solid ice spheres presents negligible differences to DDA results for size parameters below 1.0. Therefore, T matrix was used to fill in the gaps left by the DDA calculations. The results are mapped to the same size bins of the observed PSDs, allowing the calculation of the radar reflectivity. This is then correlated to E ˙ , allowing a potential improvement of past retrieval methods of E ˙ from Z in multiple wavelengths.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

The time-resolved photoelectron spectrum of toluene using a perturbation theory approach

A theoretical study of the intra-molecular vibrational-energy redistribution of toluene using time-resolved photo-electron spectra calculated using nuclear quantum dynamics and a simple, two-mode model is presented. Calculations have been carried out using the multi-configuration time-dependent Hartree method, using three levels of approximation for the calculation of the spectra. The first is a full quantum dynamics simulation with a discretisation of the continuum wavefunction of the ejected electron, whilst the second uses first-order perturbation theory to calculate the wavefunction of the ion. Both methods rely on the explicit inclusion of both the pump and probe laser pulses. The third method includes only the pump pulse and generates the photo-electron spectrum by projection of the pumped wavepacket onto the ion potential energy surface, followed by evaluation of the Fourier transform of the autocorrelation function of the subsequently propagated wavepacket. The calculations performed have been used to study the periodic population flow between the 6a and 10b16b modes in the S{sub 1} excited state, and compared to recent experimental data. We obtain results in excellent agreement with the experiment and note the efficiency of the perturbation method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Prototyping method for Bragg-type atom interferometers

We present a method for rapid modeling of new Bragg ultracold atom-interferometer (AI) designs useful for assessing the performance of such interferometers. The method simulates the overall effect on the condensate wave function in a given AI design using two separate elements. These are (1) modeling the effect of a Bragg pulse on the wave function and (2) approximating the evolution of the wave function during the intervals between the pulses. The actual sequence of these pulses and intervals is then followed to determine the approximate final wave function from which the interference pattern can be calculated. The exact evolution between pulses is assumed to be governed by the Gross-Pitaevskii (GP) equation whose solution is approximated using a Lagrangian variational method to facilitate rapid estimation of performance. The method presented here is an extension of an earlier one that was used to analyze the results of an experiment [J. E. Simsarian et al., Phys. Rev. Lett. 85, 2040 (2000)], where the phase of a Bose-Einstein condensate was measured using a Mach-Zehnder-type Bragg AI. We have developed both 1D and 3D versions of this method and we have determined their validity by comparing their predicted interference patterns with those obtained by numerical integration of the 1D GP equation and with the results of the above experiment. We find excellent agreement between the 1D interference patterns predicted by this method and those found by the GP equation. We show that we can reproduce all of the results of that experiment without recourse to an ad hoc velocity-kick correction needed by the earlier method, including some experimental results that the earlier model did not predict. We also found that this method provides estimates of 1D interference patterns at least four orders-of-magnitude faster than direct numerical solution of the 1D GP equation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Electronic, Magnetic and Optical Properties of TM (Ti, V, Cr, Mn and Co)-Doped Rare-Earth Nitride GdN: First-Principles Theory

The half-metallic ferromagnetic behavior of rare-earth nitride Gd{sub 0.95} TM{sub 0.05}N (TM = Ti, V, Cr, Mn and Co), based on diluted magnetic semiconductors (DMSs), is investigated using the Korringa–Kohn–Rostoker (KKR) method combined with the coherent potential approximation (CPA) within a framework of density functional theory (DFT). The energy difference between the ferromagnetic and disorder local moment states has been evaluated. The exchange interactions obtained from first-principles calculations resulted in ferromagnetic states with Curie temperatures within the ambient conditions. Moreover, the optical absorption spectra obtained by ab initio calculations confirm the ferromagnetic stability based on the charge state of magnetic impurities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Local time–space mesh refinement for simulation of elastic wave propagation in multi-scale media

This paper presents an original approach to local time–space grid refinement for the numerical simulation of wave propagation in models with localized clusters of micro-heterogeneities. The main features of the algorithm are –the application of temporal and spatial refinement on two different surfaces; –the use of the embedded-stencil technique for the refinement of grid step with respect to time; –the use of the Fast Fourier Transform (FFT)-based interpolation to couple variables for spatial mesh refinement. The latter makes it possible to perform filtration of high spatial frequencies, which provides stability in the proposed finite-difference schemes. In the present work, the technique is implemented for the finite-difference simulation of seismic wave propagation and the interaction of such waves with fluid-filled fractures and cavities of carbonate reservoirs. However, this approach is easy to adapt and/or combine with other numerical techniques, such as finite elements, discontinuous Galerkin method, or finite volumes used for approximation of various types of linear and nonlinear hyperbolic equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Instrument design optimization with computational methods

Using Finite Element Analysis to approximate the solution of differential equations, two different instruments in experimental Hall C at the Thomas Jefferson National Accelerator Facility are analyzed. The time dependence of density uctuations from the liquid hydrogen (LH2) target used in the Q wea k experiment (2011-2012) are studied with Computational Fluid Dynamics (CFD) and the simulation results compared to data from the experiment. The 2.5 kW liquid hydrogen target was the highest power LH2 target in the world and the first to be designed with CFD at Jefferson Lab. The first complete magnetic field simulation of the Super High Momentum Spectrometer (SHMS) is presented with a focus on primary electron beam deflection downstream of the target. The SHMS consists of a superconducting horizontal bending magnet (HB) and three superconducting quadrupole magnets. The HB allows particles scattered at an angle of 5:5 deg to the beam line to be steered into the quadrupole magnets which make up the optics of the spectrometer. Without mitigation, remnant fields from the SHMS may steer the unscattered beam outside of the acceptable envelope on the beam dump and limit beam operations at small scattering angles. A solution is proposed using optimal placement of a minimal amount of shielding iron around the beam line.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Radioisotope Analysis of Wastewater from Livermore Site Retention Tanks by Gel Laboratory Gross Alpha, Gross Beta and Tritium Sampling Method

Lawrence Livermore National Laboratory discharged approximately 4.4% of the City of Livermore’s total wastewater in 2022 (LLNL’s Annual Site Environmental Report, Chapter 5, 2022). This volume includes wastewater from Sandia National Laboratories (SNL) and some process wastewater from Site 300. Due to the high volume and constituents of the discharge, LLNL works alongside the City of Livermore under permit #1250, requiring wastewater generated to be monitored and sampled in accordance with permit limits. Process wastewater, from buildings with the highest risk to sewer, is collected by wastewater retention tanks throughout the Livermore Site and sampled prior to discharge. Domestic wastewater directly discharges to sanitary sewer. To maintain permit requirements and ensure proper wastewater discharge practices, an internal wastewater audit was conducted during the summer of 2023. Current wastewater practices, regulatory knowledge and risk management across various Livermore Site buildings were evaluated. Workspaces connected to a wastewater retention tank and sanitary sewer drains were major focus areas. Data collected from walk-throughs prompted further evaluation as many practices were reported to be done based on historical usage. A table of concerns was created to showcase reasons for auditing and proceeding action. An analysis of current and historical retention tank usage throughout LLNL Livermore Site buildings with radioisotope results over a 5-year period from 2019 to 2024, was done to assess building trends and any significant changes throughout the 5-year period. Analytes evaluated were Gross Alpha, Gross Beta and Tritium (GABT) of eleven buildings at the Livermore Site, posing the highest risk to sanitary sewer for radioisotopes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Generalized trigonometric Fourier-series method with automatic time step control for non-linear point kinetics equations

The trigonometric Fourier-series method (TFS) is generalized to provide approximate solutions for non-linear point kinetics equations with feedback using varying step sizes. This method can provide a very stable solution against the size of the discrete time step allowing much larger step sizes to be used. Systems of the point kinetics equations are solved using Fourier-series expansion over a partition of the total time interval. The approximate solution requires determining the series coefficients over each time step in that partition. These coefficients are determined using the high-order derivatives of the solution vector at the beginning of the time step introducing a system of linear algebraic equations to be solved at each step. This system is similar to the Vandermonde system. Two successive orders of the partial sums are used to estimate the local truncation error. This error and some other constrains are used to produce the largest step size allowable at each step while keeping the error within a specific tolerance. The process of calculating suitable step sizes should be automatic and inexpensive. Convergence and stability of the proposed method are discussed and a new formula is introduced to maintain stability. The proposed method solves the general linear and non-linear kinetics problems. The method has been applied to five different types of reactivities including step/ramp insertions with temperature feedback. The method is seemed to be valid for larger time intervals than those used in the conventional numerical integration, and is thus useful in reducing computing time. Computational results are found to be consistent with the analysis, they demonstrate that the convergence of the iteration scheme can be accelerated and the resulting computing times can be greatly reduced while maintain computational accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Diffusion-driven Fluid Dynamics in Ideal Gases and Plasmas

The classical transport theory based on Chapman-Enskog methods provides self-consistent approximations for the kinetic flux of mass, heat, and momentum in a fluid limit characterized with a small Knudsen number. The species mass fluxes relative to the center of mass, or “diffusive fluxes,” are expressed as functions of known gradient quantities with kinetic coefficients evaluated using similar analyses for mixtures of gases or plasma components. The sum over species of the diffusive mass fluxes is constrained to be zero in the Lagrange frame, and thus results in a non-zero molar flux leading to a pressure perturbation. At an interface between two species initially in pressure equilibrium, the pressure perturbation driven by the diffusive molar flux induces a center of mass velocity directed from the species of greater atomic mass towards the lighter atomic mass species. As the ratio of the species particle masses increases, this center of mass velocity carries an increasingly greater portion of the mass across the interface and for a particle mass ratio greater than about two, the center of mass velocity carries more mass than the gradient driven diffusion flux. Early time transients across an interface between two species in a 1D plasma regime and initially in equilibrium are compared using three methods; a fluid code with closure in a classical transport approximation, a particle in cell simulation, and an implicit Fokker-Planck solver for the particle distribution functions. The early time transient phenomenology is shown to be similar in each of the computational simulation methods, including a pressure perturbation associated with the stationary “induced” component of the center of mass velocity which decays to pressure equilibrium during diffusion. At early times, the diffusive process generates pressure and velocity waves which propagate outward from the interface and are required to maintain momentum conservation. The energy in the outgoing waves dissipates as heat in viscous regions, and it is hypothesized that these diffusion driven waves may sustain fluctuations in less viscid finite domains after reflections from the boundaries. Finally, these fluid dynamic phenomena are similar in gases or plasmas and occur in flow transients with a moderate Knudsen number. The analysis and simulation results show how the kinetic flux, represented in the fluid transport closure, directly modifies the mass averaged flow described with the Euler equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Dark Energy Survey year 3 results: covariance modelling and its impact on parameter estimation and quality of fit

ABSTRACT We describe and test the fiducial covariance matrix model for the combined two-point function analysis of the Dark Energy Survey Year 3 (DES-Y3) data set. Using a variety of new ansatzes for covariance modelling and testing, we validate the assumptions and approximations of this model. These include the assumption of Gaussian likelihood, the trispectrum contribution to the covariance, the impact of evaluating the model at a wrong set of parameters, the impact of masking and survey geometry, deviations from Poissonian shot noise, galaxy weighting schemes, and other sub-dominant effects. We find that our covariance model is robust and that its approximations have little impact on goodness of fit and parameter estimation. The largest impact on best-fitting figure-of-merit arises from the so-called fsky approximation for dealing with finite survey area, which on average increases the χ2 between maximum posterior model and measurement by $3.7{{\ \rm per\ cent}}$ (Δχ2 ≈ 18.9). Standard methods to go beyond this approximation fail for DES-Y3, but we derive an approximate scheme to deal with these features. For parameter estimation, our ignorance of the exact parameters at which to evaluate our covariance model causes the dominant effect. We find that it increases the scatter of maximum posterior values for Ωm and σ8 by about $3{{\ \rm per\ cent}}$ and for the dark energy equation-of-state parameter by about $5{{\ \rm per\ cent}}$.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Invited Article: Expanded and improved traceability of vibration measurements by laser interferometry

Traceability to the International System of Units has been established for vibration and shock measurements as specified in international document standards, recommendations, and regulations to ensure product quality, health, and safety. New and upgraded laser methods and techniques developed by national metrology institutes and by leading manufacturers in the past two decades have been swiftly specified as standard methods in the ISO 16063 series of international document standards. In ISO 16063-11:1999, three interferometric methods are specified for the primary calibration of vibration transducers (reference standard accelerometers) in a frequency range from 1 Hz to 10 kHz. In order to specify the same (modified) methods for the calibration of laser vibrometers (ISO 16063-41:2011), their applicability in an expanded frequency range was investigated. Steady-state sinusoidal vibrations were generated by piezoelectric actuators at specific frequencies up to 347 kHz (acceleration amplitudes up to 376 km/s{sup 2}). The displacement amplitude, adjusted by the special interferometric method of coincidence to 158.2 nm (quarter the wavelength of the He-Ne laser light), was measured by the standardized interferometric methods of fringe counting and sine-approximation. The deviations between the measurement results of the three interferometric methods applied simultaneously were smaller than 1 %. The limits of measurement uncertainty specified in ISO 16063-11 between 1 Hz to 10 kHz were kept up to frequencies, which are orders of magnitude greater; the uncertainty limit 0.5 % specified at the reference frequency 160 Hz was not exceeded at 160 kHz. The reported results were considered during the development of ISO 16063-41 by specifying the instrumentation and procedures for performing calibrations of rectilinear laser vibrometers in the frequency range typically between 0.4 Hz and 50 kHz—the interferometric methods may be applied within expanded frequency ranges using refined techniques and procedures. It is concluded that calibration frequencies up to 0.5 MHz are attainable in compliance with the first international document standard for the calibration of laser vibrometers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Low Rank Approximation-based Quadrature for Fast Evaluation of Multi-Particle Integrals [Poster]

The objectives of this project are to (1) Develop efficient integration methods for high-dimensional integrals arising in quantum chemistry; (2) Explore the utility of quadrature methods and low-rank tensor approximations for integration efficiency and scalability gains; and (3) Evaluate the integration performance with respect to the number of function evaluations (chemistry computations) compared to the state-of-the-art Monte-Carlo methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Scalable Algorithms for Inverse Problems With High-Dimensional Parameter Spaces

Inverse problems, which involve inferring unknown parameters from observed data, present significant computational challenges, especially in large-scale settings with high-dimensional unknown parameters and nonlinear relationships between the unknowns and observations. Bayesian inference provides an approach for addressing these problems, often relying on sequential sampling methods like Markov chain Monte Carlo (MCMC) to approximate the posterior distribution of the parameters. However, MCMC methods become computationally demanding as the dimensionality of the problem increases, particularly in large-scale systems where likelihood evaluations rely on solving partial differential equations (PDEs) on large spatial domains with finely resolved meshes. To overcome these limitations, recent advancements have focused on designing scalable computa tional techniques – for both PDE simulations and sampling strategies – to make Bayesian methods feasible for high-dimensional problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Approximate static condensation algorithm for solving multi-material diffusion problems on meshes non-aligned with material interfaces

In this study, we describe a new algorithm for solving multi-material diffusion problem when material interfaces are not aligned with the mesh. In this case interface reconstruction methods are used to construct approximate representation of interfaces between materials. They produce so-called multi-material cells, in which materials are represented by material polygons that contain only one material. The reconstructed interface is not continuous between cells. Finally, we suggest the new method for solving multi-material diffusion problems on such meshes and compare its performance with known homogenization methods.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structure-preserving neural networks for the regularized entropy-based closure of a linear, kinetic, radiative transport equation

The main challenge of large-scale numerical simulation of radiation transport is the high memory and computation time requirements of discretization methods for kinetic equations. In this work, we derive and investigate a neural network-based approximation to the entropy-based closure method to accurately compute the solution of the multi-dimensional moment system with a low memory footprint and competitive computational time. We extend methods developed for the standard entropy-based closure to the regularized entropy-based closures. The main idea is to interpret structure-preserving neural network approximations of the regularized entropy-based closure as a two-stage approximation to the original entropy-based closure. We conduct a numerical analysis of this approximation and investigate optimal parameter choices. Our numerical experiments demonstrate that the method has a much lower memory footprint than traditional methods with competitive computation times and simulation accuracy. The code and all trained networks are provided on GitHub.

entropy closure↗