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All sources NASA NTRS DOE OSTI

DOE OSTI2025

REBOUND: Reverse Engineering Bidirectional Outflow Under Non-Equilibrium Diffusion

Rare-earth elements (REEs) are essential for electronics, renewable energy, and defense technologies. However, the current supply of REEs relies on mining concentrated in a few countries and energy-intensive separations. DOE’s Basic Energy Sciences (BES) program has launched a grand challenge which aims to ensure a sustainable supply of critical REEs by developing innovative and environmentally friendly separation methods. As an alternative to costly and harmful traditional methods, the Non-Equilibrium Transport Driven Separations (NETS) initiative has created a microfluidic Y-channel co-flow method that applies external fields to exploit magneto- and electrohydrodynamic effects for separating dilute REE ions from complex feedstocks. Computational fluid dynamics (CFD) studies have identified a few operating conditions with promising ion selectivity and separation efficiency. However, challenges remain regarding Y-channel versatility across feedstocks and accurate incorporation of physical phenomena into CFD models. In this work, we develop a multi-fidelity modelling approach which integrates experimental results with CFD simulation to build a surrogate model for the dependence of separation efficiency to variation of design parameters. The surrogate model enables a reinforcement learning (RL) method to adaptively launch CFD and experimental runs, improving model fidelity around optimal Y-channel parameters.

36 MATERIALS SCIENCE↗

NASA NTRS1985

Inclusion of specular reflectance in vegetative canopy models

A detailed comparison of the observed soybeans and corn canopy reflectance with that calculated from three vegetative canopy reflectance models have shown systematic angular deviations. A likely cause of these effects is noninclusion of leaf specular reflectance. In this paper a formulation to calculate the component of canopy specular reflectance as a function of incident solar and view zenith angles, leaf area index, leaf angle distribution, and leaf specular reflectance has been developed. The SAIL model has been modified to include this component and the results are compared with an extensive observational data set on soybeans. It is shown that the systematic differences between the SAIL model and observations dependent on scattering azimuth are removed. An analysis of variance shows model improvement of 30 percent over the uncorrected SAIL model.

Reyna, E.↗

NASA NTRS1991

Measuring the effects of distributed database models on transaction availability measures

Data distribution, data replication, and system reliability are key factors in determining the availability measures for transactions in distributed database systems. In order to simplify the evaluation of these measures, database designers and researchers tend to make unrealistic assumptions about these factors. Here, the effect of such assumptions on the computational complexity and accuracy of such evaluations is investigated. A database system is represented with five parameters related to the above factors. Probabilistic analysis is employed to evaluate the availability of read-one and read-write transactions. Both the read-one/write-all and the majority-read/majority-write replication control policies are considered. It is concluded that transaction availability is more sensitive to variations in degrees of replication, less sensitive to data distribution, and insensitive to reliability variations in a heterogeneous system. The computational complexity of the evaluations is found to be mainly determined by the chosen distributed database model, while the accuracy of the results are not so much dependent on the models.

Mukkamala, Ravi↗

NASA NTRS1993

Time dependent fracture and cohesive zones

This presentation is concerned with the fracture response of materials which develop cohesive or bridging zones at crack tips. Of special interest are concerns regarding crack stability as a function of the law which governs the interrelation between the displacement(s) or strain across these zones and the corresponding holding tractions. It is found that for some materials unstable crack growth can occur, even before the crack tip has experienced a critical COD or strain across the crack, while for others a critical COD will guarantee the onset of fracture. Also shown are results for a rate dependent nonlinear material model for the region inside of a craze for exploring time dependent crack propagation of rate sensitive materials.

Knauss, W. G.↗

DOE OSTI2025

Surrogate Model for Distribution Networks Influenced by Weather

Here, we propose a method for generating reduced representations of time series and for constructing low dimensional surrogate models for time dependent calculations of power and voltage in distribution networks. We employ Fourier polynomials. The surrogate model strategy is aimed at reducing the computational cost of time dependent simulations, albeit, at the expense of fidelity. The reduced representation is achieved by identifying a small and most consequential subset of degrees of freedom. In power and voltage distribution networks dynamics that are heavily influenced by strong cyclic weather events, e.g., the hourly, diurnal and seasonal cycles, the weather/climate time series spectrum exposes these most energetic components. Once the degrees of freedom are identified their amplitudes are optimized using training data. The key challenge in using spectral methods in power network surrogates is addressing the computation of quotients. For this we propose a numerically-stable deconvolution strategy.

Weather events↗

NASA NTRS1982

A model study of Fuego volcanic aerosol dispersion in the lower stratosphere

A zonally averaged time-dependent primitive equation model is used to simulate the dispersion of both a carbon 14 injection and the volcanic aerosol from the 1974 Fuego eruption. It is noted that both injections occurred at low latitudes to midlatitudes in the Northern Hemisphere. The eddy flux terms, which account for the major portion of the transport in the lower stratosphere of this model, are specified in a manner similar to that of Harwood and Pyle (1975). Comparisons with data underline the ability of the model to simulate the vertical character of the tracer while maintaining reasonable meridional transport times. For the aerosol study, the simulated 1/e decay time at 37 deg N and for the 16- to 21-km altitude region is 9 months, whereas lidar measurements at the same latitude give a decay time of 8 months. The simulated vertical width at half-maximum for the aerosol tracer at 37 deg N and 19 deg N and for 6 months after the event possesses values of 5.0 km and 3.6 km, respectively, whereas the observed lidar values are 4.4 km and 3.0 km, respectively. The tracer transport to the Southern Hemisphere also is in qualitative agreement with the limited data that are available.

Remsberg, E. E.↗

NASA NTRS2003

Applying a Crew Accommodations Resource Model to Future Space Vehicle Research

The success of research and development for human space flight depends heavily on modeling. In addition, the use of such models is especially critical at the earliest phase of research and development of any manned vehicle or habitat. NASA is currently studying various innovative and futuristic propulsion technologies to enable further exploration of space by untended as well as tended vehicles. Details such as vehicle mass, volume, shape and configuration are required variables to evaluate the success of the propulsion concepts. For tended vehicles, the impact of the crew's requirements on those parameters must be included. This is especially important on long duration missions where the crew requirements become more complex. To address these issues, a crew accommodations resource model, developed as a mission planning tool for human spaceflight (Stillwell, Boutros, & Connolly), was applied to a reference mission in order to estimate the volume and mass required to sustain a crew for a variety of long duration missions. The model, which compiled information from numerous different sources and contains various attributes which can be modified to enable comparisons across different dimensions, was instrumental in deriving volume and mass required for a tended long duration space flight. With the inclusion of some additional variables, a set of volume and mass requirements were provided to the project. If due consideration to crew requirements for volume and mass had not been entertained, the assumptions behind validation of the propulsion technology could have been found to be incorrect, possibly far into development of the technology or even into the design and build of test vehicles. The availability and use of such a model contributes significantly by increasing the accuracy of human space flight research and development activities and acts as a cost saving measure by preventing inaccurate assumptions from driving design decisions.

Blume, Jennifer Linda↗

DOE OSTI2024

Impact of Systematic Modeling Uncertainties on Kilonova Property Estimation

The precise atomic structure and therefore the wavelength-dependent opacities of lanthanides are highly uncertain. This uncertainty introduces systematic errors in modeling transients like kilonovae and estimating key properties such as mass, characteristic velocity, and heavy metal content. Here, we quantify how atomic data from across the literature as well as choices of thermalization efficiency of r-process radioactive decay heating impact the light curve and spectra of kilonovae. Specifically, we analyze the spectra of a grid of models produced by the radiative transfer code Sedona that span the expected range of kilonova properties to identify regions with the highest systematic uncertainty. Our findings indicate that differences in atomic data have a substantial impact on estimates of lanthanide mass fraction, spanning approximately 1 order of magnitude for lanthanide-rich ejecta, and demonstrate the difficulty in precisely measuring the lanthanide fraction in lanthanide-poor ejecta. Mass estimates vary typically by 25%–40% for differing atomic data. Similarly, the choice of thermalization efficiency can affect mass estimates by 20%–50%. Observational properties such as color and decay rate are highly model dependent. Velocity estimation, when fitting solely based on the light curve, can have a typical error of ∼100%. Atomic data of light r-process elements can strongly affect blue emission. Even for well-observed events like GW170817, the total lanthanide production estimated using different atomic data sets can vary by a factor of ∼6.

Gravitational wave sources↗

NASA NTRS2018

MODIS Solar Diffuser Degradation Determination and Its Spectral Dependency

This study presents a modeling approach to improve solar diffuser (SD) degradation determination from SD stability monitor (SDSM) measurements. The MODIS instrument uses a SDto calibrate its reflective solar bands (RSBs) on-orbit. Due to the imperfectly designed SDSM sun view screen, the SD reflectance tracked by SDSM has large noise. The SDSM measurements noise is spectrally coherent and can be minimized by normalizing measurements to the least degradeddetector 9 (936 nm). In this study, a SD degradation model is used to determine the SDdegradation's wavelength dependency and the detector 9 degradation is estimated by the model solution.The results show the SD degradations measured at 6 SDSM detectors (554 _ 936 nm) have stable relationships, where the degradation is inversely proportion to 1/wavelength^4. The model estimated SD degradation at SDSM detector 9 wavelength (936 nm) is ~0.9% from 2002 to 2018.Based on the SD degradation model solution, the SD degradation at short/mid wave bands are estimated to improve short/mid wave bands calibration. The model can also be used to improve interpolating SD degradation at SDSM detectors to RSB wavelengths. Compared to linear interpolation, bands 9 and 10 show the largest differences of up to 0.3 and 0.4% respectively. These differences directly impact the calibration coefficients of these bands.

radiometric calibration↗

NASA NTRS1986

Anisotropic constitutive model for nickel base single crystal alloys: Development and finite element implementation

A tool for the mechanical analysis of nickel base single crystal superalloys, specifically Rene N4, used in gas turbine engine components is developed. This is achieved by a rate dependent anisotropic constitutive model implemented in a nonlinear three dimensional finite element code. The constitutive model is developed from metallurigical concepts utilizing a crystallographic approach. A non Schmid's law formulation is used to model the tension/compression asymmetry and orientation dependence in octahedral slip. Schmid's law is a good approximation to the inelastic response of the material in cube slip. The constitutive equations model the tensile behavior, creep response, and strain rate sensitivity of these alloys. Methods for deriving the material constants from standard tests are presented. The finite element implementation utilizes an initial strain method and twenty noded isoparametric solid elements. The ability to model piecewise linear load histories is included in the finite element code. The constitutive equations are accurately and economically integrated using a second order Adams-Moulton predictor-corrector method with a dynamic time incrementing procedure. Computed results from the finite element code are compared with experimental data for tensile, creep and cyclic tests at 760 deg C. The strain rate sensitivity and stress relaxation capabilities of the model are evaluated.

Dame, L. T.↗

NASA NTRS1975

Time-dependent effects in the radially streaming particle model

The radially streaming particle model for broad quasar and Seyfert galaxy emission features is modified to include sources of time dependence. The results seem to correlate with reported observations of multiple components, variability, and transient features in the wings of Seyfert and quasi-stellar emission lines.

Hubbard, R.↗

DOE OSTI2024

A macro-micro approach for identifying crystal plasticity parameters for necking and failure in nickel-based alloy haynes 282

Here, this work develops a two-scales macro-micro approach to address the challenge in calibrating crystal plasticity microstructural models when samples undergo necking prior to fracture. The crystal plasticity models are crucial for predicting the materials’ plastic deformation and failure at the microstructure level, identifying the materials’ intrinsic properties as well as investigating the microstructure-properties relationships. However, after necking occurs, the experimentally measured stress-strain curves fail to reflect the materials ‘true’ stress-strain behavior and cannot be directly fitted into crystal plasticity models. The proposed macro-micro approach employs a top-down strategy to address this challenge, which has been studied with experimental tests on precipitation-strengthened Ni-based superalloy Haynes® 282®. In this approach, a macro rate-dependent anisotropic plasticity model with Voce-type hardening and Rice-Tracey damage law is first utilized to model the deformation and failure of the tensile bar, and calibrated by matching the stress-strain curves, necking strain, and reduction of area. Especially, to match the testing results under different applied strain rates, the rate-sensitivity parameter m and saturation stress in the elasticity model are modified to incorporate dependence on the local strain rate. Then, the ‘true’ stress-strain behaviors are extracted from the necking zone of the macro-model, which are used to calibrate a micro-model with explicit microstructures and governed by an extended crystal plasticity law. The consistency between the micro-model and macro-model are enforced during calibration. The calibration outcomes from the crystal plasticity model elucidate the materials intrinsic properties for slip, hardening, and failure, which is vital for further investigations into the microstructure-properties relationship and for accurate prediction of the material behavior under various test and service conditions.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Comparative Modelling of the Spectra of Cool Giants

Our ability to extract information from the spectra of stars depends on reliable models of stellar atmospheres and appropriate techniques for spectral synthesis. Various model codes and strategies for the analysis of stellar spectra are available today. Aims. We aim to compare the results of deriving stellar parameters using different atmosphere models and different analysis strategies. The focus is set on high-resolution spectroscopy of cool giant stars. Methods. Spectra representing four cool giant stars were made available to various groups and individuals working in the area of spectral synthesis, asking them to derive stellar parameters from the data provided. The results were discussed at a workshop in Vienna in 2010. Most of the major codes currently used in the astronomical community for analyses of stellar spectra were included in this experiment. Results. We present the results from the different groups, as well as an additional experiment comparing the synthetic spectra produced by various codes for a given set of stellar parameters. Similarities and differences of the results are discussed. Conclusions. Several valid approaches to analyze a given spectrum of a star result in quite a wide range of solutions. The main causes for the differences in parameters derived by different groups seem to lie in the physical input data and in the details of the analysis method. This clearly shows how far from a definitive abundance analysis we still are.

stars↗

NASA NTRSDate not supplied

Modeling Validation and Its Design Relevance for NTP Fuel Elements

The development of Nuclear Thermal Propulsion engines depends heavily on modeling and simulation of a number of disciplines—neutronic / fluid / thermal / structural are only a start. Further, rockets involve extreme conditions, particularly high material temperatures in the nuclear fuel. This paper considers validation of the underling physical models and codes and how their accuracy influences several design challenges. Several issues are identified, where models, material data, could enable design solutions. In particular, thermal and CTE mismatch stresses are a concern, and stress predictions would benefit from improved mechanical property data at high temperatures. Nuclear inter-element heating causes propellant flow maldistribution and performance risks, but a simple model provides insights. High temperature chemical diffusion should be modeled to understand fuel element mass loss.

Nuclear Propulsion↗

NASA NTRSDate not supplied

Modeling Validation and Its Design Relevance for NTP Fuel Elements

Nuclear Propulsion↗

DOE OSTI2024

The Method of Finite Averages: A rigorous upscaling methodology for heterogeneous porous media

Rigorous upscaling techniques offer accurate and computationally-efficient strategies for modeling the average behaviors of multi-physical, multiscale phenomena in geological porous media. However, such techniques often rely on a variety of methodological assumptions that prohibit their rigorous application to practical systems (e.g., systems involving heterogeneous porous media, system-scale boundary conditions, and fine-scale dynamics that are not diffusion-dominant). In this work, we aim to formulate an upscaling methodology with few methodological assumptions to provide high levels of model generality and foster the utilization of rigorously-derived upscaled models in practice. In particular, we introduce the Method of Finite Averages (MoFA), a novel upscaling methodology for rigorously modeling heterogeneous porous media and system-scale boundary conditions. We then detail MoFA’s implementation for the advective–diffusive transport of a single species and compare the methodology with classic numerical techniques, as well as other rigorous upscaling techniques, to highlight MoFA’s unique combination of rigor and generality. We then validate the derived model while demonstrating its benefits in three numerical experiments. The results suggest that (1.) the applicability and a priori error guarantees of MoFA models do not directly depend on system geometry, (2.) a model’s applicability and error guarantees can be can arbitrarily expanded and reduced, respectively, with further computational expense, and (3.) downscaling with MoFA provides an efficient strategy for generating accurate pore-scale solutions from upscaled results. Ultimately, the results evidence that upscaled models can be rigorously derived for heterogeneous porous media systems and resolved in a fraction of the time it takes to perform the equivalent pore-scale simulations.

58 GEOSCIENCES↗

DOE OSTI2025

Temperature-based reactive flow model for triaminotrinitrobenzene (TATB) plastic bonded explosives

A new reactive flow model is presented for triaminotrinitrobenzene (TATB)-based plastic bonded explosives, applicable to shock initiation and steady detonation problems of differing initial temperature. Temperature disequilibrium is assumed between unreacted explosive, material in the vicinity of compressed defects (called hot spots), and reaction products. The model incorporates temperature-dependent decomposition reaction rates. Particularly, Arrhenius model parameters were derived from quantum-based molecular dynamics simulations of TATB decomposition. Further, a model of detonation carbon aggregation is incorporated, describing the slow release of energy inherent to detonation in TATB-based materials. Model parameters were calibrated against gas gun shock initiation experiments and steady detonation rate stick tests. The predictive ability of the model in the shock initiation regime is tested against recent thin pulse experiments. The model is found to perform equally well in predicting the size-effect curve of ambient, cold, and hot rate sticks. The present work demonstrates the viability of incorporating results from subscale simulations into a continuum-scale reactive flow model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Enhancing ChatPORT with CUDA-to-SYCL Kernel Translation Capability

Large Language Models (LLMs) have shown strong capabilities in general code translation. However, code translation involving parallel programming models remains largely unexplored. This work enhances the capabilities of code LLMs in CUDA-to-SYCL kernel translation with parameter-efficient fine-tuning. The resultant fine-tuned LLM, called ChatPORT, is an effort to provide high-fidelity translations from one programming model to another. We describe the preparation of datasets from heterogeneous computing benchmarks for model fine-tuning and testing, the parameter-efficient fine-tuning of 19 open-source code models ranging in size from 0.5 to 34 billion parameters and evaluate the correctness rates of the SYCL kernels by the fine-tuned models. The experimental results show that most code models fail to translate CUDA codes to SYCL correctly. However, fine-tuning these models using a small set of CUDA and SYCL kernels can enhance the capabilities of these models in kernel translation. Depending on the sizes of the models, the correctness rate ranges from 19.9% to 81.7% for a test dataset of 62 CUDA kernels.

Jin, Zheming [ORNL] (ORCID:000000027197780X)↗