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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Multilevel Conditional Disturbance Rejection Control for Satellite Attitude Tracking

Recently, the conditional disturbance rejection controller (CDRC) was proposed to improve control performance by leveraging disturbances that have beneficial effects on the system. However, it only considers disturbances acting on the state variable directly influenced by them. Although fast convergence of this state can be achieved with the CDRC, it may unintentionally affect the convergence of the output (i.e., the primary state). Here, in this article, a multilevel CDRC is proposed to enhance satellite attitude control performance by accounting for the effect of disturbances on both attitude (output) and angular velocity. The extended state observer is employed to estimate the lumped disturbance, including the modeling errors and external disturbances. Then, a backstepping-based controller with the multilevel disturbance rejection law (ML-DRL) is designed for attitude tracking. The ML-DRL is developed to improve the control performance by using a disturbance with a damping effect on both attitude and velocity. Faster convergence of attitude and velocity can be achieved by conditionally compensating for the disturbance. The stability of the proposed control method is analyzed by demonstrating that the errors are bounded as time tends to infinity. The attitude control performance of the proposed method is evaluated through numerical examples conducted using the MATLAB/Simulink Multibody tool.

Active disturbance rejection control (ADRC)↗
DOE OSTI2018

Fast Primary Frequency Response Using Coordinated DER and Flexible Loads: Framework and Residential-Scale Demonstration: Preprint

Methods for supporting grid frequency stabilization using widespread flexible load and DER are becoming essential as the portion of synchronous generation decreases. This article develops a framework for providing fast primary frequency response that leverages deferrable loads and DER coordinated using high-speed measurements in real time to ensure that local objectives are met. The framework is demonstrated in a residential-scale experiment with four household appliances and an inverter. The effectiveness of an example load management algorithm is demonstrated using three underfrequency anomaly test cases. The experimental data corroborates that in all cases, the entire coordinated response, from detection and measurement of a frequency anomaly to completed coordinated net-load response, is completed within 143 ms (about 8.5 cycles).

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Segregation resistant perovskite oxides with surface modification

A method and a composition to stabilize the surface cation chemistry of the perovskite or related oxides, and thus, to minimize or completely avoid the detrimental segregation and phase separation of dopant cations at the surface can include modifying the surface with more oxidizable metal cations and/or more oxidizable metal oxides, thereby reducing the oxygen vacancy concentration at the very surface.

Yildiz, Bilge↗
DOE OSTI2026

Machine-Learning-Driven Discovery of Water Splitting BaFe 2 O 4 and Human-in-the-Loop Improvement via Al-Substitution for Increased Thermal Stability

Thermochemical hydrogen (TCH) production offers a promising method for converting thermal energy into hydrogen fuel through heat-driven redox cycles of metal oxides. Here, in this work a defect graph neural network (dGNN) was used to predict oxygen vacancy formation energies ΔH V O combined with Materials Project predictions of oxygen chemical potential stability to screen candidate oxides via high-throughput database analysis. BaFe 2 O 4 was identified as a promising material for experimental validation based on its predicted ΔH V O , oxygen chemical potential stability range, and potential for tunable substitutions to improve thermal properties. Experimental validation using thermogravimetric analysis (TGA), stagnation flow reactor (SFR), X-ray diffraction (XRD), and electron microscopy confirmed positive water-splitting behavior but also revealed limitations in thermal stability under aggressive reduction conditions. To address this, a human-in-the-loop modification strategy was employed introducing Al substitution in BaFe 2–x Al x O 4 ; this modification improves thermal stability, alters the crystal structure and enhances overall performance. These results demonstrate a combined computational and experimental workflow in which machine learning accelerates identification of promising candidates, while targeted experimental design enables optimization of functional performance. This approach advances the development of robust, cost-effective TCH materials and highlights the importance of integrating data-driven discovery with human-guided materials design in paving the way for scalable hydrogen production technologies.

organic↗
DOE OSTI2022

A weighted state redistribution algorithm for embedded boundary grids

State redistribution is an algorithm that stabilizes cut cells for embedded boundary grid methods. This work extends the earlier algorithm in several important ways. First, state redistribution is extended to three spatial dimensions. Second, we discuss several algorithmic changes and improvements motivated by the more complicated cut cell geometries that can occur in higher dimensions. In particular, we introduce a weighted version with less dissipation in an easily generalizable framework. Third, we demonstrate that state redistribution can also stabilize a solution update that includes both advective and diffusive contributions. Notably, the stabilization algorithm is shown to be effective for incompressible as well as compressible reacting flows. Finally, we discuss the implementation of the algorithm for several exascale-ready simulation codes based on AMReX, demonstrating ease of use in combination with domain decomposition, hybrid parallelism and complex physics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Thermal evolution of the indentation-induced phases of silicon

Novel phases of Si that are predicted to have industrially desirable properties can be recovered after indentation-induced pressure. However, the thermal stability of these phases is not well understood. Furthermore, in the past, different methods of annealing have resulted in conflicting reports on annealing stability and transformation pathways. This study investigates the thermal stability of several metastable Si phases called r8-Si, bc8-Si, hd-Si, and Si-XIII under furnace annealing, incremental annealing, and laser annealing using Raman microspectroscopy and electron diffraction. The temperature range of stability for these metastable phases is thus determined. Of particular interest, hd-Si is stable to a much higher temperature than previously reported, being the predominant phase observed in this study after annealing at 450 °C. This finding was enabled through a new method for confirming the presence of hd-Si by detailed electron diffraction. In conclusion, this high thermal stability generates renewed interest in exploiting this phase for industrial applications, such as strain-tailored solar absorption.

42 ENGINEERING↗
DOE OSTI2022

A critical comparison of CH∙∙∙π versus π∙∙∙π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C 2h ), minimum) and CH∙∙∙π (T-shaped or T(C 2v ), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol -1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol -1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to the other benzene is worth 0.1 kcal mol -1 . As previously discussed in the literature, the MP2 level of theory does not provide a close match for either the energy or structure, yet the SCS-MP2 yields structures in excellent agreement with respect to the CCSD(T) result. It is found that the SCS-MI-MP2 also gives optimized structures very close to SCS-MP2 (within ~0.01 Å of the benchmark). Despite the closer match in structure, the spin-biased MP2 methods (SCS-, SCS-MI-, and SOS-MP2) incorrectly predict the relative stabilities of the isomers. That said, none of the spin biased MP2 methods offers a good compromise between energy and structure for the systems examined. Finally, the CCSD(T)/CBS benchmarks were used to assess the performance of 13 DFT functionals selected from different rungs of Jacob's ladder. Several functionals such as TPSS-D3, B3LYP-D3, B97-D, B97-D3, and B2PLYP-D3 provided a good description of the binding energies for both CH∙∙∙π and π∙∙∙π interactions, yielding values within 6% of the CCSD(T)/CBS benchmark values. Unlike the MP2 methods, these functionals correctly predict the relative stability of the PD(C 2h ) and T(C 2v ) dimers. Further, we find that there is no systematic improvement as Jacob's ladder is ascended (increased complexity of functional). The best functionals that result in a good compromise between structure and energy accuracy are B97-D3 and B2PLYP-D3 for both the CH∙∙∙π and π∙∙∙π interaction. Despite the impressive performance of these functionals, a challenge that remains is ensuring the transferability of these density functionals in accurately describing the interaction between dimers of larger aromatic molecules, the latter requiring high-level benchmarks for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Large-eddy simulation of non-vaporizing sprays using the spectral-element method

Predictive simulations of high-pressure sprays require accurate representation of the turbulent gaseous flow field generated by liquid jet. Typically, the accuracy that can be obtained with low-order numerical methods (e.g. finite volume, finite element) is limited by stability issues in fine grids and the order of convergence of the method. In this work, we resolve the turbulent flow field in an Eulerian manner using the high-order spectral element method, coupled with a Lagrangian parcels approach to model the atomizing liquid jet. Large eddy simulations of single-hole sprays under non-evaporative conditions were conducted and compared against experimental data from Margot et al. (2008) and Spray A data from the Engine Combustion Network. The sensitivity of liquid penetration and droplet sizes to different breakup model parameters was studied. The effect of different numerical parameters, such as polynomial order of the solution (grid resolution), on liquid penetration was also analyzed. The method achieved grid-independent results using p-refinement, achieving finer resolution (by a factor of x 1.7 - x 3.5) in the gas-phase solution than in state-of-the-art simulations using the finite-volume method. Here the results showed good agreement with experimental data, demonstrating the ability of the current method to accurately capture liquid penetration and the shape of the spray.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Stability of refractory materials in high temperature steam

The present invention relates, in part, to a discovery of a method for using atomic layer deposition (ALD) to improve the stability of refractory materials in high temperature steam, and compositions produced by the method.

Weimer, Alan W.↗
DOE OSTI2021

Aerosol jet printed 3 omega sensors for thermal conductivity measurement

The 3 omega (3ω) method is a trusted technique for measuring thermal conductivity—a fundamental material property of critical importance in a broad range of applications. However, traditional 3ω sensor processing requires some form of physical vapor deposition, such as metal evaporation or sputtering. These 3ω sensor deposition techniques limit the materials and sample sizes applicable to the 3ω method. This work demonstrates an aerosol jet printing method to directly print silver 3ω sensors that yield accurate temperature-dependent measurement up to 300 °C on materials with thermal conductivity ranging from 1 to 150 W/m K. The interrelationship between printed sensor geometry, sensor thermal stability, and applicability to the 3ω method is examined. Thermal conductivity measurement with 3ω sensors conventionally sintered at 300 °C agrees to independent laser flash measurement within 4% from room temperature to 150 °C. An unconventional rapid high-temperature sintering method is shown to produce sensors that agree within 3% of the laser flash measurements from room temperature to 300 °C. The rapid sintering profiles also reduced the sensor–substrate thermal boundary resistance of the printed sensors by as much as 88%. The direct printing of 3ω sensors creates opportunities for measurement of thermal transport properties in applications previously inapplicable to the 3ω method.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Stability Analysis of Inline ZFP Compression for Floating-Point Data in Iterative Methods

Currently, the dominating constraint in many high performance computing applications is data capacity and bandwidth, in both internode communications and even moreso in intranode data motion. A new approach to address this limitation is to make use of data compression in the form of a compressed data array. Storing data in a compressed data array and converting to standard IEEE-754 types as needed during a computation can reduce the pressure on bandwidth and storage. However, repeated conversions (lossy compression and decompression) introduce additional approximation errors, which need to be shown to not significantly affect the simulation results. Here, we extend recent work that analyzed the error of a single use of compression and decompression of the ZFP compressed data array representation to the case of time-stepping and iterative schemes, where an advancement operator is repeatedly applied in addition to the conversions. We show that the accumulated error for iterative methods involving fixed-point and time evolving iterations is bounded under standard constraints. An upper bound is established on the number of additional iterations required for the convergence of stationary fixed-point iterations. An additional analysis of traditional forward and backward error of stationary iterative methods using ZFP compressed arrays is also presented. The results of several 1D, 2D, and 3D test problems are provided to demonstrate the correctness of the theoretical bounds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

The critical role of intrinsic defects and many-body interactions on the stability of MnBi2Te4

Intrinsic antisite defects pose a major challenge to understanding and predicting the exotic properties of the layered topological magnetic insulator MnBi2Te4 (MBT). In this work, we study the origin of the abundance of intrinsic defects in MBT, including many-body defect–defect interactions and many-body electronic correlations. Until now, ab initio methods have struggled to explain thermodynamic stability and properties influenced by defect behavior in MBT. We model native Mn–Bi antisite defects in MBT at finite temperatures using a cluster expansion that includes defect–defect interactions. To overcome the limitations of conventional density functional theory (DFT), we introduce a hybrid approach that incorporates high-accuracy quantum Monte Carlo (QMC) calculations, introducing missing correlations. This strategy allows for accurate estimation of defect energetics and finite-temperature properties. We compute the configurational free energy, defect concentration, and configurational heat capacity, revealing a second-order order–disorder phase transition near the experimental synthesis temperature. Our study provides the first theoretical insight into the thermodynamics of intrinsic defects in MBT. The negative free energy relative to pristine MBT at synthesis temperatures indicates that Mn–Bi antisite formation is thermodynamically spontaneous. We also present a broadly applicable general framework for correcting low-level theoretical theories using highly accurate many-body corrections from QMC.

Ghaffar, Abdul [ORNL] (ORCID:0000000241190168)↗
DOE OSTI2024

The seventh blind test of crystal structure prediction: structure ranking methods

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol −1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.

Chemistry↗
DOE OSTI2018

Improved Nested Sampling and Surrogate-Enabled Comparison With Other Marginal Likelihood Estimators

Estimating marginal likelihood is of central importance to Bayesian model selection and/or model averaging. The nested sampling method has been recently used together with the Metropolis-Hasting (M-H) sampling algorithm for estimating marginal likelihood. This study develops a new implementation of nested sampling by using the DiffeRential Evolution Adaptive Metropolis (DREAMzs) sampling algorithm. The two implementations of nested sampling are evaluated for four models of a synthetic groundwater flow modeling. The DREAMzs-based nested sampling outperforms the M-H-based nested sampling in terms of their accuracy, convergence, efficiency, and stability, which is attributed to the fact that DREAMzs is more robust than M-H for parameter sampling. The nested sampling method is also compared with four other methods (arithmetic mean, harmonic mean, stabilized harmonic mean, and thermodynamic integration) commonly used for estimating marginal likelihood and posterior probability of the four groundwater models. The comparative study requires hundreds of millions of model executions, which would not be possible without using surrogate models to replace the original models. Using the arithmetic mean estimator as the reference, the comparison reveals that thermodynamic integration outperforms nested sampling in terms of accuracy and stability, whereas nested sampling is more computationally efficient to reach to convergence. Here, the harmonic mean and stabilized harmonic mean methods give the worst marginal likelihood estimation. Accurate marginal likelihood estimation is important for accurate estimation of posterior model probability and better predictive performance of Bayesian model averaging.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

On the Stability of a Linear System of Difference Equations with Random Parameters

We study the asymptotic behavior of solutions to a linear system of difference equation whose right-hand side at each time moment depends not only on the value at the previous moment, but also on a random parameter that takes its values in a given set. We obtain conditions of the Lyapunov stability and the asymptotic stability of the equilibrium position that are valid for all values of the random parameter or with probability 1.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Formation of Al{sub 15}Mn{sub 3}Si{sub 2} Phase During Solidification of a Novel Al-12%Si-4%Cu-1.2%Mn Heat-Resistant Alloy and Its Thermal Stability

The formation of Al{sub 15}Mn{sub 3}Si{sub 2} phase in Al-12Si-4Cu-1.2Mn (wt.%) alloy during solidification was investigated by adopting CALPHAD method and microstructural observation by optical microscopy, SEM–EDS, TEM–EDS/SAD and XRD analysis; SEM fixed-point observation method was applied to evaluate its thermal stability. As-cast microstructural observation consistently demonstrates the solidification sequence of the studied alloy predicted by phase diagram calculation. Based on the phase diagram calculation, SEM–EDS, TEM–EDS/SAD and XRD analysis, as well as evidences on Al-Si-Mn-Fe compounds from the literature, the primary and eutectic Mn-rich phases with different morphologies in the studied alloy are identified to be Al{sub 15}Mn{sub 3}Si{sub 2} that has a body-centered cubic (BCC) structure with a lattice constant of a = 1.352 nm. SEM fixed-point observation and XRD analysis indicate that Al{sub 15}Mn{sub 3}Si{sub 2} phase has more excellent thermal stability at high temperature than that of CuAl{sub 2} phase and can serve as the major strengthening phase in heat-resistant aluminum alloy that has to face a high-temperature working environment. Results of tension test show that addition of Mn can improve the strength of Al-Si-Cu alloy, especially at elevated temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Predicting zeolites’ stability during the corrosion of nuclear waste immobilization glasses: Comparison with glass corrosion experiments

During the long-term corrosion of nuclear waste glasses under nuclear waste disposal conditions, the precipitation of zeolitic phases has been linked to a delayed acceleration in glass corrosion (known as “Stage III”). Hence, predicting the thermodynamic propensity for zeolites to form upon the dissolution of nuclear waste glasses is key to ensure their long-term performance. Here, we compile a unified, internally-consistent thermodynamic database “clay20” to estimate the stability of clay and feldspar phases relevant to nuclear waste immobilization glasses, including beidellite(Mg, Ca, Na, K), kaolinite, montmorillonite(Mg, Ca, Na, K), nontronite(Mg, Ca, Na, K), saponite(Ca, Na, K), and albite. Based on this, we report a geochemical modeling method allowing us to predict the stability of secondary phases (including zeolites, calcium–silicate–hydrate gels, and clays) upon the dissolution of nuclear waste immobilization glasses. We show that this approach offers a realistic description of the stability of the secondary phases forming during the dissolution of two archetypical model nuclear glasses (namely, the International Simple Glass, ISG, and WVUTh-203) under conditions relevant to nuclear waste disposal (T = 90°C, p = 1 bar) as a function of pH. We find that the formation of silica and clay secondary phases is thermodynamically favored at low pH (pH < 10), whereas, in contrast, zeolite (analcime) and calcium–silicate–hydrate phases are favored at high pH (pH > 10.5). This suggests that thermodynamics (i.e., not solely kinetics) plays a key role in determining the range of solution pH wherein stage III corrosion may occur, i.e., when zeolite formation is favored.

Zhen-Wu, Bi Yun↗