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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Stability analysis of a one-dimensional multiphysics model of a molten salt fast reactor

Reactor designs with a fast neutron spectrum have recently moved into the research focus for possible Generation IV reactor concepts - a representative of which is the molten salt fast reactor (MSFR). In order to assess the safety and reliability of this reactor concept, it is necessary to obtain knowledge of the system behaviour. An important part of this research concerns the dynamical stability of the MSFR. Research regarding the MSFR stability so far has either been using linearized models for stability criteria or only been examining certain transients at fixed parameter values. This work delivers a comprehensive stability analysis for a non-linearized MSFR model, and a wide range of values for all relevant parameters. For this purpose, a one-dimensional MSFR model was set up, taking neutron kinetics and thermal hydraulics in the form of a system of differential equations into account. The stability of this model was investigated by means of the numerical tool MATCONT, which was used to monitor the evolution of a so-called fixed-point solution, here referring to the steady state at operating conditions of the system, while system parameters got varied. The MATCONT analyses showed no loss of stability for any of the considered parameter variations and no solutions that might co-exist in parallel with the steady-state fixed-point solution. Therefore these results indicate a stable fixed point to which all solution transients converge, making the considered MSFR model insusceptible to deviations from the equilibrium. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Stability-preserving Lossy Compression for Large-scale Partial Differential Equations

Checkpoint/Restart (C/R) strategies are vital for fault tolerance in PDE-based scientific simulations, yet traditional checkpointing incurs significant I/O overhead. Lossy compression offers a scalable solution by reducing checkpoint data size, but conventional methods often lack control over physical invariants (e.g., energy), leading to instability such as oscillations or divergence in Partial Differential Equations (PDE) systems. This paper introduces a stability-preserving compression approach tailored for PDE simulations by explicitly controlling kinetic and potential energy perturbations to ensure stable restarts. Extensive experiments conducted across diverse PDE configurations demonstrate that our method maintains numerical stability with minimal error magnification—even across multiple checkpoint-restart cycles—outperforming state-of-the-art lossy compressors. Parallel evaluations on the Frontier supercomputer show up to 8.4× improvement in checkpoint write performance and 6.3× in read performance, while maintaining relative L2 errors ∼ 2e-6 throughout continued simulation. These results provide practical guidance for balancing compression accuracy, stability, and computational efficiency in large-scale PDE applications.

Gong, Qian [ORNL] (ORCID:0000000235704142)↗
NASA NTRS1978

Equilibrium and kinetic aspects of brittle fracture

The lattice statics method for simulating a brittle crack will be employed to determine: (1) the energy-based criterion for crack stability, (2) at a given stress intensity in the stable region, the kinetic barrier for crack motion, and (3) the assumptions that break down in the Griffith theory when generalized to the lattice model. A simple model is used in the analysis, but this model is general enough to provide a conceptual framework for more realistic models.

Esterling, D. M.↗
DOE OSTI2022

Multi-scale boron penetration toward stabilizing nickel-rich cathode

Nickel-rich layered oxides LiNi x Co y Mn 1-x-y O 2 (x≥0.8) have been recognized as the preferred cathode materials to develop lithium-ion batteries with high energy density (>300Wh kg -1 ). However, the poor cycling stability and rate capability stemming from intergranular cracks and sluggish kinetics hinder their commercialization. To address such issues, a multi-scale boron penetration strategy is designed and applied on the polycrystalline LiNi 0.83 Co 0.11 Mn 0.06 O 2 particles that are pre-treated with pore construction. The lithium-ion conductive lithium borate in grain gaps functions as the grain binder that can bear the strain/stress from anisotropic contraction/expansion, and provides more pathways for lithium-ion diffusion. As a result, the intergranular cracks are ameliorated and the lithium-ion diffusion kinetics is improved. Moreover, the coating layer separates the sensitive cathode surface and electrolyte, helping to suppress the parasitic reactions and related gas evolution. In addition, the enhanced structural stability is acquired by strong B-O bonds with trace boron doping. As a result, the boron-modified sample with an optimized boron content of 0.5% (B5-NCM) exhibits a higher initial discharge capacity of 205.5mAh g -1 at 0.1C (1C=200mA g -1 ) and improved capacity retention of 81.7% after 100 cycles at 1C. Furthermore, the rate performance is distinctly enhanced by high lithium-ion conductive LBO (175.6mAh g -1 for B5-NCM and 154.6mAh g -1 for B0-NCM at 5C).

25 ENERGY STORAGE↗
DOE OSTI2023

Microstability of β ~ 1 tokamak equilibria

High-power-density tokamaks offer a potential solution to design cost-effective fusion devices. One way to achieve high power density is to operate at a high β value (the ratio of thermal to magnetic pressure), i.e. β~1 . However, a β~1 state may be unstable to various pressure- and current-driven instabilities or have unfavourable microstability properties. To explore these possibilities, we generate β~1 equilibria and investigate their stability. First, we demonstrate the generation of high-β equilibria with the computer code VMEC. We then analyse these equilibria to determine their stability against the infinite-n ideal-ballooning mode. We follow that by engaging in a detailed microstability study using the GS2 code, beginning with assessments of electrostatic ion-temperature-gradient and trapped election mode instabilities. We observe interesting behaviour for the high-β equilibria – stabilization of these modes through two distinct mechanisms – large negative local shear and reversal of electron precession drift. Finally, we perform electromagnetic gyrokinetic simulations and observe enhanced stability in the outer core of high-β equilibria and absence of kinetic ballooning modes in the negative-triangularity, high-β equilibria. The enhanced outer-core stability of high-β equilibria is different from their lower-β counterparts and offers an alternative, potentially favourable regime of tokamak operation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Study of Alfvén eigenmode stability in Quasi-Poloidal Stellarator (QPS) plasma using a Landau closure model

The aim of this study is to analyze the linear stability of Alfvén eigenmodes (AE) in the QPS device heated by a tangential neutral beam injector (NBI). The analysis is performed using the gyro-fluid code FAR3d, that solves the reduced MHD equations for the thermal plasma coupled with moments of the kinetic equation for the energetic particles (EP). The AE stability is calculated in several operational regimes of the tangential NBI: EP β between 0.001 and 0.1, EP energy between 12 and 180 keV and different radial locations of the beam. The analysis is performed for vacuum and finite β equilibria as well as QPS configurations with two and three periods. The EP β threshold in the vacuum case is 0.001 and the AE frequency is lower as the energy of the EP population decreases. Toroidal Alfvén eigenmodes with f = 80–120 kHz and elliptical AE between f = 120–350 kHz are triggered between the middle-outer plasma region ($r/a \gt 0.5$). The AE stability improves in the simulations with finite β equilibria and three period configurations with respect to the vacuum case with two periods because the continuum gaps are slender, leading to a higher threshold of the EP β, above 0.03 for the AEs triggered by the helical mode families. Helical effects are not strong enough to destabilize Helical Alfvén eigenmodes, the AEs with the largest growth rates are triggered by the n = 1 and n = 2 toroidal families.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Unveiling the Morphological and Physical Mechanism of Burn–in Loss Alleviation by Ternary Matrix Toward Stable and Efficient All–Polymer Solar Cells

All–polymer solar cells (All–PSCs) are considered the most promising candidate in achieving both efficient and stable organic photovoltaic devices, yet the field has rarely presented an in–depth understanding of corresponding device stability while efficiency is continuously boosted via the innovation of polymer acceptors. Herein, a ternary matrix is built for all–PSCs with optimized morphology, improved film ductility and importantly, boosted efficiency and better operational stability than its parental binary counterparts, as a platform to study the underlying mechanism. The target system PQM–Cl:PTQ10:PY–IT (0.8:0.2:1.2) exhibits an alleviated burn–in loss of morphology and efficiency under light soaking, which supports its promoted device lifetime. The comprehensive characterizations of fresh and light–soaked active layers lead to a clear illustration of opposite morphological and physical degradation direction of PQM–Cl and PTQ10, thus resulting in a delicate balance at the optimal ternary system. Specifically, the enlarging tendency of PQM–Cl and shrinking preference of PTQ10 in terms of phase separation leads to a stable morphology in their mixing phase; the hole transfer kinetics of PQM–Cl:PY–IT host is stabilized by incorporating PTQ10. Finally, this work succeeds in reaching a deep insight into all–PSC's stability promotion by a rational ternary design, which booms the prospect of gaining high–performance all–PSCs.

14 SOLAR ENERGY↗
NASA NTRS1995

Localized tearing modes in the magnetotail driven by curvature effects

The stability of collisionless tearing modes is examined in the presence of curvature drift resonances and the trapped particle effects. A kinetic description for both electrons and ions is employed to investigate the stability of a two-dimensional equilibrium model. The main features of the study are to treat the ion dynamics properly by incorporating effects associated with particle trajectories in the tail fields and to include the linear coupling of trapped particle modes. Generalized dispersion relations are derived in several parameter regimes by considering two important sublayers of the reconnecting region. For a typical choice of parameters appropriate to the current sheet region, we demonstrate that localized tearing modes driven by ion curvature drift resonance effects are excited in the current sheet region with growth time of the order of a few seconds. Also, we examine nonlocal characteristics of tearing modes driven by curvature effects and show that modes growing in a fraction of a second arise when mode widths are larger than the current sheet width. Further, we show that trapped particle effects, in an interesting frequency regime, significantly enhance the growth rate of the tearing mode. The relevance of this theory for substorm onset phase and other features of the substorms is briefly discussed.

Sundaram, A. K.↗
DOE OSTI2024

Optimal thermodynamic conditions to minimize kinetic by-products in aqueous materials synthesis

Abstract Phase diagrams offer substantial predictive power for materials synthesis by identifying the stability regions of target phases. However, thermodynamic phase diagrams do not offer explicit information regarding the kinetic competitiveness of undesired by-product phases. Here we propose a quantitative and computable thermodynamic metric to identify synthesis conditions under which the propensity to form kinetically competing by-products is minimized. We hypothesize that thermodynamic competition is minimized when the difference in free energy between a target phase and the minimal energy of all other competing phases is maximized. We validate this hypothesis for aqueous materials synthesis through two empirical approaches: first, by analysing 331 aqueous synthesis recipes text-mined from the literature; and second, by systematic experimental synthesis of LiIn(IO 3 ) 4 and LiFePO 4 across a wide range of aqueous electrochemical conditions. Our results show that even for synthesis conditions that are within the stability region of a thermodynamic Pourbaix diagram, phase-pure synthesis occurs only when thermodynamic competition with undesired phases is minimized.

Wang, Zheren (ORCID:0000000227429451)↗
DOE OSTI2021

Towards ternary binders involving limestone additions — A review

The review summarises literature to examine the transition from portland limestone cement system to composite ternary binder systems involving limestone. Interest in limestone addition as an ideal component in multicomponent binder systems has surged as evident from the large volume of literature published in the recent past. A ternary blended system, with co-substitution of limestone, has the potential to complement the reaction of the supplementary cementitious materials (SCMs). The direct addition of limestone powder helps to attain higher substitution levels of portland cement clinker, improve early age properties, and supplement SCM's reactivity. However, the dilution of hydrates could hamper the long-term benefits. In this review, the interaction of fine limestone is classified and elaborated under two broad umbrellas: physical and chemical interactions. The physical interactions can manifest in three ways, namely, filler action, shearing action and improved packing, which alters reaction rate and extent at early ages. The chemical interactions also modify the reaction kinetics and phase assemblage due to nucleation of C-S-H on calcite surfaces, preservation of the ettringite phase and formation of carboaluminates. Two different forms of carboaluminate hydrates — hemicarboaluminate and mono-carboaluminate can be present in the hydrate matrix depending on the balance between carbonate ions and aluminates in the pore solution. Several factors such as replacement level, particle size, choice of SCM, its reactivity and reactive aluminates content, sulphate levels, curing temperature, and duration of curing can control the carboaluminate formation, reaction degree of SCMs and chemical interaction from limestone additions. A combination of physical and chemical effects makes fine limestone a potential material for co-substitution with aluminosilicate based SCMs, mainly fly ash, slag, and calcined clay. In this review, the factors affecting limestone-SCM composites are summarised based on a detailed literature survey. The effects of SCM-limestone cement composites on hydration kinetics, reaction chemistry, the reactivity of SCMs, the stability of hydrated phases, and contribution to the physical structure development and macroscopic properties by evaluating hydration and mechanical properties are discussed. The importance of AFm (Al{sub 2}O{sub 3}–Fe{sub 2}O{sub 3}-mono) phases in various deterioration mechanisms in concrete and their influence on performance characteristics in different exposure environment is critically appraised.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Discrimination of xylene isomers in a stacked coordination polymer

The separation and purification of xylene isomers is an industrially important but challenging process. Developing highly efficient adsorbents is crucial for the implementation of simulated moving bed technology for industrial separation of these isomers. Herein, we report a stacked one-dimensional coordination polymer {[Mn(dhbq)(H 2 O) 2 ], H 2 dhbq = 2,5-dihydroxy-1,4-benzoquinone} that exhibits an ideal molecular recognition and sieving of xylene isomers. Its distinct temperature-adsorbate–dependent adsorption behavior enables full separation of p -, m -, and o -xylene isomers in both vapor and liquid phases. The delicate stimuli-responsive swelling of the structure imparts this porous material with exceptionally high flexibility and stability, well-balanced adsorption capacity, high selectivity, and fast kinetics at conditions mimicking industrial settings. This study may offer an alternative approach for energy-efficient and adsorption-based industrial xylene separation and purification processes.

Science & Technology - Other Topics↗
DOE OSTI2022

Investigating Particle Size‐Dependent Redox Kinetics and Charge Distribution in Disordered Rocksalt Cathodes

Abstract Understanding how various redox activities evolve and distribute in disordered rocksalt oxides (DRX) can advance insights into manipulating materials properties for achieving stable, high‐energy batteries. Herein, the authors present how the reaction kinetics and spatial distribution of redox activities are governed by the particle size of DRX materials. The size‐dependent electrochemical performance is attributed to the distinct cationic and anionic reaction kinetics at different sizes, which can be tailored to achieve optimal capacity and stability. Overall, the local charged domains in DRX particles display random heterogeneity caused by the isotropic delithiation pathways. Owing to the kinetic limitation, the micron‐sized particles exhibit a holistic “core‐shell” charge distribution, whereas sub‐micron particles show more uniform redox reactions throughout the particles and ensembles. Sub‐micron DRX particles exhibit increasing anionic redox activities yet inferior cycling stability. In summary, engineering particle size can effectively modulate how cationic and anionic redox activities evolve and distribute in DRX materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Influence of Metal Ion Complexation on the Radiolytic Longevity of Butyramide Extractants under Direct Dissolution Process Conditions

The direct dissolution of voloxidized used nuclear fuel (UNF) into an organic solution–comprised of diluent and specialized extractants–poses a promising alternative to the traditional liquid–liquid solvent extraction approach to reprocessing UNF. However, moving to direct dissolution removes the presence of a concentrated nitric acid aqueous phase, which has been shown to significantly influence the radiolytic longevity of extractants in conventional extraction flowsheets. Given the limited knowledge of radiation effects under direct dissolution conditions, here we present a time-resolved and dose-accumulation study on the impact of direct dissolution conditions on the radiolytic longevity of two candidate butyramide extractants, N,N-di(2-ethylhexyl) butyramide (DEHBA) and N,N-di(2-ethylhexyl)isobutyramide (DEHiBA), in pre-equilibrated n-dodecane solvent in the presence and absence of process-relevant metal ions, specifically, uranium and rhenium. Loss G(DEHBA) and G(DEHiBA) values were found to be comparable to each other, with an average of 0.37 ± 0.02 μmol J –1 , and to previous data from the γ irradiation of DEHBA and DEHiBA under conventional solvent extraction conditions. Rhenium, and by extension technetium, extraction had a modest decrease (~10%) in the overall radiolytic stability of DEHiBA only, despite >2× observed increases in chemical kinetic reactivity of the corresponding complexes with the n-dodecane radical cation. Uranium loading, on the other hand, significantly improved the lifetime of both ligands (>30%) under γ irradiation, with a greater stabilization observed for DEHBA over DEHiBA. The observed radioprotective effect afforded by uranium loading is fortuitous for the longevity of direct dissolution solvent.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Radiation-Induced Defect Formation Kinetics in Inconel–Cu Multimetallic Layered Composites

This study investigates the stability of Inconel–Cu Multimetallic Layered Composites (MMLCs) in nuclear reactor applications using Molecular Dynamics simulations. The focus is on understanding the underlying mechanisms governing the properties of MMLCs for advanced nuclear reactors, specifically, the mechanochemistry of the interface between Inconel and copper alloys. The selection of Inconel–Cu MMLCs is primarily due to copper’s superior thermal conductivity, enhancing heat management within reactors by preventing hotspots and ensuring uniform temperature distribution. This research examines Incoloy 800H and two Inconel variants (718 and 625), assessing their stability at 1000 K after exposure to 10 keV collision cascades up to 0.12 dpa. Notable findings include defect clustering on the {1 2 0} family of planes of Inconel and Cu, with Stacking Faults and Lomer–Cottrell locks on the Inconel side.

Ramesh, Rajesh↗
NASA NTRS2012

In-Situ Measurements of the Radiation Stability of Amino Acids at 15-140 K

We present new kinetics data on the radiolytic destruction of amino acids measured in situ with infrared spectroscopy. Samples were irradiated at 15, 100, and 140 K with D.8-MeV protons, and amino-acid decay was followed at each temperature with and without H2O present. Observed radiation products included CO2 and amines, consistent with amino-acid decarboxylation. The half-lives of glycine, alanine, and phenylalanine were estimated for various extraterrestrial environments. Infrared spectral changes demonstrated the conversion from the non-zwitterion structure NH2-CH2(R)-COOH at 15 K to the zwitterion structure +NH3-CH2(R)-COO- at 140 K for each amino acid studied.

Gerakines, Perry A.↗
NASA NTRS1987

Arcjet thruster research and technology, phase 1

The objectives of Phase 1 were to evaluate analytically and experimentally the operation, performance, and lifetime of arcjet thrusters operating between 0.5 and 3.0 kW with catalytically decomposed hydrazine (N2H4) and to begin development of the requisite power control unit (PCU) technology. Fundamental analyses were performed of the arcjet nozzle, the gas kinetic reaction effects, the thermal environment, and the arc stabilizing vortex. The VNAP2 flow code was used to analyze arcjet nozzle performance with non-uniform entrance profiles. Viscous losses become dominant beyond expansion ratios of 50:1 because of the low Reynolds numbers. A survey of vortex phenomena and analysis techniques identified viscous dissipation and vortex breakdown as two flow instabilities that could affect arcjet operation. The gas kinetics code CREK1D was used to study the gas kinetics of high temperature N2H4 decomposition products. The arc/gas energy transfer is a non-equilibrium process because of the reaction rate constants and the short gas residence times. A thermal analysis code was used to guide design work and to provide a means to back out power losses at the anode fall based on test thermocouple data. The low flow rate and large thermal masses made optimization of a regenerative heating scheme unnecessary.

Knowles, Steven C.↗
DOE OSTI2020

Reshaping of Truncated Pd Nanocubes: Energetic and Kinetic Analysis Integrating Transmission Electron Microscopy with Atomistic-Level and Coarse-Grained Modeling

Stability against reshaping of metallic fcc nanocrystals synthesized with tailored far-from-equilibrium shapes is key to maintaining optimal properties for applications such as catalysis. Yet Arrhenius analysis of experimental reshaping kinetics, and appropriate theory and simulation, is lacking. As such, we use TEM to monitor the reshaping of Pd nanocubes of ~25 nm side length between 410 °C (over ~4.5 h) and 440 °C (over ~0.25 h), extracting a high effective energy barrier of E eff ≈ 4.6 eV. We also provide an analytic determination of the energy variation along the optimal pathway for reshaping that involves transfer of atoms across the nanocube surface from edges or corners to form new layers on side {100} facets. The effective barrier from this analysis is shown to increase strongly with the degree of truncation of edges and corners in the synthesized nanocube. Theory matches experiment for the appropriate degree of truncation. In addition, we perform simulations of a stochastic atomistic-level model incorporating a realistic description of diffusive hopping for undercoordinated surface atoms, thereby providing a visualization of the initial reshaping process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Real-Time Investigation of Sn(II) Oxidation in Pb-Free Halide Perovskites by X-ray Absorption and Mössbauer Spectroscopy

Sn(II) halide perovskites are a less toxic alternative to Pb-based materials in perovskite solar cells, but oxidation to Sn(IV) introduces additional degradation pathways. Improving stability requires mechanistic pictures of O 2 - and H 2 O-induced degradation and their synergy. In this work, we demonstrate that X-ray absorption spectroscopy reports the average valency of the bulk material, allowing oxidation kinetics to be measured from minutes to days. Optical and X-ray diffraction studies demonstrate the challenge of isolating oxidative degradation with techniques lacking element specificity and oxidation state sensitivity. Finally, 119Sn Mössbauer spectroscopy is presented as a lab-based technique capable of providing information on valency and speciation throughout oxidation.

14 SOLAR ENERGY↗