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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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A Modified Delphi Method to Accelerate Consensus Building in Expert Judgment Elicitation

The 2017 Earth Science Decadal Survey recommends the implementation of a novel Earth Observing mission to study Aerosols, Clouds, Convection, and Precipitation. The assessment of the candidate architectures under consideration requires the use of Expert Judgment Elicitation. Some of the assessment scores are obtained through consensus among the Science Leadership Team. A modified Delphi method was developed to accelerate the consensus building process and reduce the number of cycles required to converge. This paper discusses which elements of the traditional method were modified, how the method was applied, and the impact of the modifications on generating consensus.

Expert Judgment↗
NASA NTRS1993

An accelerated training method for back propagation networks

The principal objective is to provide a training procedure for a feed forward, back propagation neural network which greatly accelerates the training process. A set of orthogonal singular vectors are determined from the input matrix such that the standard deviations of the projections of the input vectors along these singular vectors, as a set, are substantially maximized, thus providing an optimal means of presenting the input data. Novelty exists in the method of extracting from the set of input data, a set of features which can serve to represent the input data in a simplified manner, thus greatly reducing the time/expense to training the system.

Shelton, Robert O.↗
DOE OSTI2024

Rapid Assessment of Sulfate Resistance in Mortar and Concrete

Extensive research has been conducted on the sulfate attack of concrete structures; however, the need to adopt the use of more sustainable materials is driving a need for a quicker test method to assess sulfate resistance. This work presents accelerated methods that can reduce the time required for assessing the sulfate resistance of mixtures by 70%. Class F fly ash has historically been used in concrete mixtures to improve sulfate resistance. However, environmental considerations and the evolving energy industry have decreased its availability, requiring the identification of economically viable and environmentally friendly alternatives to fly ash. Another challenge in addressing sulfate attack durability issues in concrete is that the standard sulfate attack test (ASTM C1012) is time-consuming and designed for only standard mortars (not concrete mixtures). To expedite the testing process, accelerated testing methods for both mortar and concrete mixtures were adopted from previous work to further the development of the accelerated tests and to assess the feasibility of testing the sulfate resistance of mortar and concrete mixtures rapidly. This study also established criteria for interpreting sulfate resistance for each of the test methods used in this work. A total of 14 mortar mixtures and four concrete mixtures using two types of Portland cement (Type I and Type I/II) and various supplementary cementitious materials (SCMs) were evaluated in this study. The accelerated testing methods significantly reduced the evaluation time from 12 months to 21 days for mortar mixtures and from 6 months to 56 days for concrete mixtures. The proposed interpretation method for mortar accelerated test results showed acceptable consistency with the ACI 318-19 interpretations for ASTM C1012 results. The interpretation methods proposed for the two concrete sulfate attack tests demonstrated excellent consistency with the ASTM C1012 results from mortar mixtures with the same cementitious materials combinations. Metakaolin was shown to improve sulfate resistance for both mortar and concrete mixtures, while silica fume and natural pozzolan had a limited impact. Using 15% metakaolin in mortar or concrete mixtures with Type I/II cement provided the best sulfate resistance.

Chemistry↗
NASA NTRS2018

An Active Subspace Method for Accelerating Convergence in Delaunay-Based Optimization via Dimension Reduction

Delaunay-based derivative-free optimization, ∆DOGS, is an efficient and provably-convergent global optimization method for the problems which has computationally expensive objection function and the analytical expression for the objective function is not available. ∆-DOGS is a novel optimization scheme in the family of response surface methods (RSMs); however, it suffers from the curse of dimensionality since the computational cost increases dramatically as the number of design parameters increases. As a result, the number of design parameters in ∆-DOGS algorithm is relatively low (n.10). To avoid such problems, this paper proposes a combination of derivative-free optimization, seeking the global minimizer of an expensive and nonconvex objective function f(x) and active subspace method, detecting the directions of the most variability using evaluations of the gradient. The contribution of other directions to the objective function is bounded by a sufficiently small constant. This new algorithm iteratively applied Delaunay-based derivative-free optimization to seek the minimizer on the d-dimensional active subspace that has most function variation. Inverse mapping is needed to project data from active subspace to full-model for evaluating function values. This task is overcome by solving an inequality constrained problem that curves the response surface of the objective function. The test results show that this strategy is effective on a handful of optimization problems.

Bewley, Thomas R.↗
DOE OSTI2022

Demonstration of MOOSE-based Griffin reactor physics, code for heterogeneous lead-cooled fast reactor analysis

The MOOSE-based reactor physics code Griffin was assessed on a heterogeneous pin-resolved model of a prototype lead-cooled fast reactor assembly. This model was developed in preparation for future use in MOOSE-based multiphysics calculations for computing hot channel factors. Heterogeneous multigroup cross sections were prepared using the fast reactor multi-group cross section processing code MC{sup 2}-3 using a two-step method. Griffin simulations were performed using the DFEM-SN solver on 576 cores on Argonne's LCRC cluster. Diffusion-based acceleration methods were applied (NDA and CMFD). Reference solutions were generated with continuous energy MCNP and the hybrid MOC/finite element solver PROTEUS-MOC for code-to-code comparison. Space-angle convergence studies were conducted to observe convergence in k-eigenvalue and axial pin power distributions. The fully resolved Griffin calculation was within 68 pcm of the MCNP eigenvalue and exhibited max 1.2% relative error in the axial pin power distribution. Griffin produced nearly identical results to PROTEUS-MOC when using the same 9-group multigroup cross-section set. Griffin demonstrated favorable scaling in wall-clock time and memory usage when using diffusion-based acceleration methods. Griffin is capable of simulating the pin-resolved heterogeneous LFR assembly with good accuracy and performance, and is suitable for future use in coupled high-fidelity hot channel factor simulations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Time-dependent-bases with local CUR decomposition method for accelerating turbulent combustion simulations

Here, this study presents a novel reduced-order modeling framework, Time-Dependent Bases with Local CUR decomposition (TDB-L-CUR), designed to efficiently and accurately approximate the species transport equations in reacting flow simulations. The method extends the existing TDB-CUR approach for chemically reacting flows (Jung et al. Comput. Methods Appl. Mech. Engrg. 437 (2025) 117758), which leverages matrix decomposition techniques to form a global-in-space, time-dependent low-dimensional manifold. While TDB-CUR performs well in homogeneous systems, it may be less well-suited to spatially heterogeneous systems such as turbulent flames, where higher-rank approximations are typically required. The proposed TDB-L-CUR framework introduces two methodological extensions to the baseline approach. First, it applies unsupervised clustering to partition the physical domain into distinct regions, enabling spatially localized manifold construction, thereby reducing the rank required for the reduced-order representation. Second, it incorporates a computational singular perturbation (CSP)-based scheme for identifying and penalizing fast species, allowing for spatio-temporally adaptive mitigation of chemical stiffness. The proposed framework is validated on a hierarchy of test cases, including a one-dimensional premixed flame, a two-dimensional nonpremixed ignition case with vortex interaction, and a three-dimensional turbulent premixed flame. TDB-L-CUR significantly improves accuracy over TDB-CUR while further reducing computational cost. The fully on-the-fly formulation of TDB-L-CUR (i.e., requiring no offline training or prior knowledge) makes it a robust and scalable tool for reduced-order modeling of reactive flows.

Local manifold↗
DOE OSTI2022

Accelerated radiation transport modeling techniques for pencil beam computed tomography using gamma rays

Monte Carlo radiation transport modeling studies were performed for a compact, and high-resolution gamma-ray computed tomography system designed for imaging irradiated nuclear fuel. The system comprises a 60 Co source – chosen for its highly penetrating 1173 keV and 1332 keV gamma rays – a pair of high-aspect-ratio pencil beam collimators, and an inorganic scintillator detector. Here two acceleration methods are proposed to rapidly model a transmission type gamma-ray tomography system. The first, a variance reduction technique, is based on performing Monte Carlo simulations with a monodirectionally-biased source, sampled from a characteristic sub-volume of the full source volume. The second acceleration method is based on the deterministic calculations using the Beer–Lambert law and detector response characteristics. Comparison of simulations using acceleration approaches with analog simulations of the fully isotropic, full-volume equivalent, show that the Monte Carlo variance reduction technique gives quantitatively accurate predictions for large collimator aspect ratios while the deterministic calculations are semi-quantitative but converge close to the correct result as the collimator aspect ratio increases. As such, these techniques can be used to reduce the computational cost in generating simulated radiographs and tomographs by several orders of magnitude. Experimental validation efforts are currently underway and will be demonstrated in future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1987

An evaluation of higher-order model methods for calculating transient structural response

A higher-order modal method proposed by Leung for transient structural analysis entitled the force-derivative method is evaluated. This method repeatedly integrates by parts with respect to time the convolution-integral form of the structural response to produce successively better approximations to the contribution of the higher modes which are neglected in the modal summation. Comparisons are made of the force-derivative, the mode-displacement, and the mode-acceleration methods for several numerical example problems for various times, levels of damping, and forcing functions. The example problems include a tip-loaded cantilevered beam and a simply-supported multispan beam. The force-derivative method is shown to converge to an accurate solution in fewer modes than either the mode-displacement or the mode-acceleration methods. In addition, for problems in which there are a large number of closely-spaced frequencies whose mode shapes have a negligible contribution to the response, the force-derivative method is very effective in representing the effect of the important, but otherwise neglected, higher modes.

Camarda, Charles J.↗
NASA NTRS1987

An evaluation of higher-order modal methods for calculating transient structural response

The present study evaluates a higher-order modal method proposed by Leung for transient structural analysis entitled the force-derivative method. This method repeatedly integrates by parts with respect to time the convolution-integral form of the structural response to produce successively better approximations to the contribution of the higher modes which are neglected in the modal summation. Comparisons are made of the force-derivative, the mode-displacement, and the mode-acceleration methods for several numerical example problems for various times, levels of damping, and forcing functions. The example problems include a tip-loaded cantilevered beam and a simply-supported multispan beam. The force-derivative method is shown to converge to an accurate solution in fewer modes than either the mode-displacement or the mode-acceleration methods. In addition, for problems in which there are a large number of closely-spaced frequencies whose mode shapes have a negligible contribution to the response, the force derivative method is very effective in representing the effect of the important, but otherwise neglected, higher modes.

Camarda, Charles J.↗
DOE OSTI2021

Methods to accelerate high-throughput screening of atomic qubit candidates in van der Waals materials

The discovery of atom-like spin emitters associated with defects in two-dimensional (2D) wide-bandgap (WBG) semiconductors presents new opportunities for highly tunable and versatile qubits. So far, the study of such spin emitters has focused on defects in hexagonal boron nitride (hBN). However, hBN necessarily contains a high density of nuclear spins, which are expected to create a strong incoherent spin-bath that leads to poor coherence properties of spins hosted in the material. Therefore, identification of new qubit candidates in other 2DWBG materials is necessary. Given the time demands of ab initio methods, new approaches for rapid screening and calculations of identifying properties of suitable atom-like qubits are required. In this work, we present two new methods for rapid estimation of the zero-phonon line (ZPL), a key property of atomic qubits in WBG materials. First, the ZPL is calculated by exploiting Janak’s theorem. For finite changes in occupation, we provide the leading-order estimate of the correction to the ZPL obtained using Janak’s theorem, which is more rapid than the standard method (ΔSCF). Next, we demonstrate an approach to converging excited states that is faster for systems with small strain than the standard approach used in the ΔSCF method. We illustrate these methods using the case of the singly negatively charged calcium vacancy in SiS2, which we are the first to propose as a qubit candidate. This work has the potential to assist in accelerating the high-throughput search for quantum defects in materials, with applications in quantum sensing and quantum computing.

Kuate Defo, Rodrick (ORCID:0000000242788196)↗
DOE OSTI2024

Harnessing High‐Throughput Computational Methods to Accelerate the Discovery of Optimal Proton Conductors for High‐Performance and Durable Protonic Ceramic Electrochemical Cells

Abstract The pursuit of high‐performance and long‐lasting protonic ceramic electrochemical cells (PCECs) is impeded by the lack of efficient and enduring proton conductors. Conventional research approaches, predominantly based on a trial‐and‐error methodology, have proven to be demanding of resources and time‐consuming. Here, this work reports the findings in harnessing high‐throughput computational methods to expedite the discovery of optimal electrolytes for PCECs. This work methodically computes the oxygen vacancy formation energy (E V ), hydration energy (E H ), and the adsorption energies of H 2 O and CO 2 for a set of 932 oxide candidates. Notably, these findings highlight BaSn x Ce 0.8‐x Yb 0.2 O 3‐δ (BSCYb) as a prospective game‐changing contender, displaying superior proton conductivity and chemical resilience when compared to the well‐regarded BaZr x Ce 0.8‐x Y 0.1 Yb 0.1 O 3‐δ (BZCYYb) series. Experimental validations substantiate the computational predictions; PCECs incorporating BSCYb as the electrolyte achieved extraordinary peak power densities in the fuel cell mode (0.52 and 1.57 W cm −2 at 450 and 600 °C, respectively), a current density of 2.62 A cm −2 at 1.3 V and 600 °C in the electrolysis mode while demonstrating exceptional durability for over 1000‐h when exposed to 50% H 2 O. This research underscores the transformative potential of high‐throughput computational techniques in advancing the field of proton‐conducting oxides for sustainable power generation and hydrogen production.

08 HYDROGEN↗
DOE OSTI2020

Impact of Laboratory-Accelerated Aging Methods to Study Alkali–Silica Reaction and Reinforcement Corrosion on the Properties of Concrete

This study focuses on two separate investigations of the main aging mechanisms: alkali–silica reactivity (ASR) and the corrosion of reinforcing steel (rebar) concrete, both of which may result in a premature failure to meet the serviceability or strength requirements of a concrete structure. However, these processes occur very slowly, spanning decades. The impact of direct chemical additives to fresh concrete to accelerate ASR and the corrosion of reinforcing steel on the fresh and hardened properties of the ensuing material are investigated to inform the potential use of chemicals in large-scale studies. The deterioration of reinforced concrete (RC) is determined by means of expansion, cracking, bulk diffusivity and surface resistivity measurements, and compressive, split tensile and flexural strength tests. The results indicate that the addition of sodium hydroxide and calcium chloride can effectively accelerate the crack formation and propagation in concrete due to ASR and the corrosion of rebar, respectively. The ASR-induced cracks maintained a constant crack width from 0.05 mm to 0.1 mm over the measurement period regardless of the intensity of aging acceleration. Adding 4% chloride by weight of cement for accelerating rebar corrosion resulted in an average crack that was 82% larger than in the case of ASR accelerated with the addition of sodium hydroxide. The addition of alkali resulted in an increase in early-age (7-day) strength. At a total alkali loading of 2.98 kg/m3, 3.84 kg/m3 and 5.57 kg/m3, the 28-day compressive strength of concrete decreased by 3%, 10% and 24%, respectively. Similarly, a higher early-age strength and a lower later-age strength was observed for the concrete in the presence of corrosive calcium chloride. The results from this research are expected to inform future studies on the long-term performance of RC structures under accelerated ASR and corrosion.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Integrated High‐Throughput and Machine Learning Methods to Accelerate Discovery of Molten Salt Corrosion‐Resistant Alloys

Insufficient availability of molten salt corrosion-resistant alloys severely limits the fruition of a variety of promising molten salt technologies that could otherwise have significant societal impacts. To accelerate alloy development for molten salt applications and develop fundamental understanding of corrosion in these environments, here an integrated approach is presented using a set of high-throughput (HTP) alloy synthesis, corrosion testing, and modeling coupled with automated characterization and machine learning. By using this approach, a broad range of Cr-Fe-Mn-Ni alloys are evaluated for their corrosion resistances in molten salt simultaneously demonstrating that corrosion-resistant alloy development can be accelerated by 2 to 3 orders of magnitude. Based on the obtained results, a sacrificial protection mechanism is unveiled in the corrosion of Cr-Fe-Mn-Ni alloys in molten salts which can be applied to protect the less unstable elements in the alloy from being depleted, and provided new insights on the design of high-temperature molten salt corrosion-resistant alloys.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Comparison of advanced reduced-basis methods for transient structural analysis

Two advanced reduced-basis methods for linear, transient structural analysis, the force-derivative method and the Lanczos method, are compared to two widely-used modal methods, the mode-displacement method and the mode-acceleration method. Comparisons are made for two linear example problems: a proportionally-damped cantilevered beam subject to a discrete tip load which varies linearly with time, and a discretely-damped multispan beam subject to a uniformly distributed load which varies as a quintic function of time. Results from the methods are compared in terms of the number of basis vectors required to obtain a desired level of accuracy and the associated computational times. The results are problem dependent, and it is shown that for the cantilevered beam problem, the mode-acceleration and force-derivative methods are the most efficient in terms of the number of basis vectors and computational time. The force-derivative method is shown to be the most effective method for solving the multispan beam problem with closely-spaced frequencies. In general, the force-derivative method is shown to produce an accurate solution using very few basis vectors and to require less computational time as compared to the other methods studied.

Mcgowan, David M.↗