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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Application of a Kalman filter identification technique to flight data from the X-22A variable stability V/STOL aircraft

A digital identification technique based on Kalman filter theory was developed for the estimation of V/STOL aircraft stability and control parameters from flight data. The application of this technique to flight data from flying qualities experiments using the variable stability X-22A V/STOL aircraft is discussed. The estimation algorithm is briefly reviewed, experimental and data acquisition procedures used in the X-22A flight programs are outlined, and specific problem areas such as the determination of noise statistics and selection of pilot inputs to enhance identifiability are discussed. Results are presented for a wide range of simulated dynamic configurations.

Lebacqz, J. V.↗
DOE OSTI2025

Stability and Performance of 3d Transition Metal Carbo‐Sulfides: A Density Functional Theory Exploration for Li‐Ion Battery Anodes

As the demand for high-performance and reliable energy storage devices continues to rise, identifying new anode materials is crucial for advancing Li-ion battery (LIB) technology. Inspired by recent experimental breakthroughs in synthesizing two-dimensional transition metal carbo-chalcogenides (2D-TMCCs), density functional theory calculations are performed to systematically explore their sulfide variants (TM 2 S 2 C) spanning all 3d transition metals in three possible phases. Through comprehensive evaluations of thermodynamic, dynamic, mechanical, and thermal stabilities, seven stable 2D-TMCC candidates are identified, four of which exhibit superior battery performance. Notably, V-based 2D-TMCCs across all three phases deliver moderate open-circuit voltages (OCV), efficient Li diffusion, and substantial capacities, making them promising candidates for industrial applications without requiring specific phase controls. A Cr-based 2D-TMCC (with sulfur atoms above carbon atoms) offers the highest capacity of 515.40 mAh g −1 , the lowest Li diffusion barrier, and an optimal OCV, highlighting its appealing potential as an anode material for LIBs. Furthermore, significant Li–Li spacing and pronounced electron delocalization in these four 2D-TMCCs suggest a reduced risk of dendrite formation. This work expands the 2D-TMCC family and identifies up-and-coming candidates for next-generation LIB anodes.

anode materials↗
DOE OSTI2025

Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO2 phase stability

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooperative Jahn-Teller (JT) distortions of in octahedral environments, Mn migration, and phase transformations to spinel-like order, all of which affect the electrochemical performance. These physically complex phenomena motivate an re-examination of the Li-Mn-O rock-salt space, with a focus on the thermodynamics of the prototypical, polymorphs. It is found that the generalized gradient approximation (GGA-PBEsol) and meta-GGA ( ) density functionals with empirically fitted on-site Hubbard corrections yield spurious stable phases for , such as predicting a phase with -like order ( ) to be the ground state instead of the orthorhombic (Pmmn) phase, which is the experimentally known ground state. Accounting for antiferromagnetic order in each structure is shown to have a substantial effect on the total energies and resulting phase stability. By using hybrid-GGA (HSE06) and GGA with self-consistent Hubbard parameters (on-site and inter-site ) calculated from linear response theory, the experimentally observed phase stability trends are recovered. The calculated on-site between Mn- states in the experimentally observed orthorhombic, layered, and spinel phases are significantly smaller than in and disordered layered structures, by within GGA. The smaller values of are shown to be correlated with a collinear ordering of JT distortions, in which all orbitals are oriented in the same direction. This cooperative JT effect can lead to greater electron delocalization from Mn along the states due to increased Mn-O covalency, which contributes to the greater electronic stability compared to the phases with noncollinear JT arrangements. The structures with collinear ordering of JT distortions also generate greater vibrational entropy, which helps stabilize these phases at high temperature. These phases are shown to be strongly insulating with large calculated band gaps , which are computed using HSE06 and .

Kam, Ronald L↗
NASA NTRS1988

A theory of viscoplasticity accounting for internal damage

A constitutive theory for use in structural and durability analyses of high temperature isotropic alloys is presented. Constitutive equations based upon a potential function are determined from conditions of stability and physical considerations. The theory is self-consistent; terms are not added in an ad hoc manner. It extends a proven viscoplastic model by introducing the Kachanov-Rabotnov concept of net stress. Material degradation and inelastic deformation are unified; they evolve simultaneously and interactively. Both isotropic hardening and material degradation evolve with dissipated work which is the sum of inelastic work and internal work. Internal work is a continuum measure of the stored free energy resulting from inelastic deformation.

Freed, A. D.↗
DOE OSTI2021

Impact of Stabilizing Cations on Lithium Intercalation in Tunneled Manganese Oxide Cathodes

Stabilizing cations such as K + , Ba 2+ , and Ag + are known to provide charge neutrality and enhance structural stability in low-cost tunneled manganese dioxide (MnO 2 ) cathodes for Li ion batteries. However, a fundamental understanding of the role of these cations in the electrochemical performance of tunneled MnO 2 cathodes remains unclear, especially at low stabilizing cation concentrations. Here, we employ density functional theory (DFT + U) calculations to reveal the impact of stabilizing potassium cation (K + ) concentration on the structural stability, electronic properties, and kinetics of lithium transport in 2 x 2 tunneled manganese oxide (α-K y Mn 8 O 16 , at y = 0, 1, and 2) battery cathodes during lithium intercalation. Specifically, we provide insights into the effect of K + ions on several critical factors governing the electrochemical storage performance of tunneled MnO2 cathodes, including (a) energetically favorable Li+ host sites, (ii) Li + and electron transport capabilities, (iii) optimal intercalation pathways, crystal distortion, microstructural stability, and tunneled-to-layer phase transformation as a function of lithium content, and (iv) cell output voltage profile. Interestingly, we find that low K + concentrations (y ≤ 1) yield partially cation-deficient tunnels in the MnO 2 cathode. Such unique tunnel structures in the cathode enable (a) low kinetic barriers for Li transport, (b) excellent thermodynamic stability of the tunneled structure even at a high Li + loading (up to ~ 0.625 Li/Mn), and (c) good electronic conductivity facilitated by Jahn-Teller distortions; all of which are critical for achieving high capacity batteries with enhanced rate capability. Additionally, these results provide perspectives to design low-cost transition metal oxide cathodes for high-performance Li-ion batteries with excellent cycle life.

25 ENERGY STORAGE↗
DOE OSTI2023

Synergistic effects of mixing and strain in high entropy spinel oxides for oxygen evolution reaction

Developing stable and efficient electrocatalysts is vital for boosting oxygen evolution reaction (OER) rates in sustainable hydrogen production. High-entropy oxides (HEOs) consist of five or more metal cations, providing opportunities to tune their catalytic properties toward high OER efficiency. This work combines theoretical and experimental studies to scrutinize the OER activity and stability for spinel-type HEOs. Density functional theory confirms that randomly mixed metal sites show thermodynamic stability, with intermediate adsorption energies displaying wider distributions due to mixing-induced equatorial strain in active metal-oxygen bonds. The rapid sol-flame method is employed to synthesize HEO, comprising five 3d-transition metal cations, which exhibits superior OER activity and durability under alkaline conditions, outperforming lower-entropy oxides, even with partial surface oxidations. The study highlights that the enhanced activity of HEO is primarily attributed to the mixing of multiple elements, leading to strain effects near the active site, as well as surface composition and coverage.

08 HYDROGEN↗
NASA NTRS1978

An extension of A-stability to alternating direction implicit methods

An alternating direction implicit (ADI) scheme was constructed by the method of approximate factorization. An A-stable linear multistep method (LMM) was used to integrate a model two-dimensional hyperbolic-parabolic partial differential equation. Sufficient conditions for the A-stability of the LMM were determined by applying the theory of positive real functions to reduce the stability analysis of the partial differential equations to a simple algebraic test. A linear test equation for partial differential equations is defined and then used to analyze the stability of approximate factorization schemes. An ADI method for the three-dimensional heat equation is also presented.

Warming, R. F.↗
DOE OSTI2025

Mechanistic Insights into the Demethylation of Lignin‐Derived Structures Using Protic Ionic Liquids: A Density Functional Theory Study

Lignin valorization is restricted by the stability of its methoxy groups, creating a critical need for efficient demethylation strategies. Here, in this study, density functional theory (DFT) is employed to dissect the mechanistic pathways of demethylation in lignin model compounds, guaiacol and syringol, using protic ionic liquids (PILs) that act as both solvent and catalyst. Conductor‐like Screening Model for Real Solvents (COSMO‐RS) analysis identifies monoethanolammonium acetate ([MEOA][Ace]) as the most promising medium, attributed to its strong hydrogen bonding network and solvation ability. By integrating implicit and explicit solvation models, it is revealed that an acid‐catalyzed hydrolytic mechanism governs demethylation, with PILs stabilizing crucial transition states and intermediates. Complementary electronic structure evaluations, including highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO‐LUMO) gap analysis, charge distribution, and electrostatic potential mapping, demonstrate how PILs lower energetic barriers and enhance reactivity. To simulate realistic environments, this study is extended to lignin dimer complexes with varying water content, uncovering how water‐bridged solvation reverses demethylation preference from guaiacyl to syringyl units. This mechanistic shift aligns with experimental observations showing faster S‐unit reactivity in hydrated systems. Together, these findings provide atomic‐level insight into lignin demethylation dynamics and highlight how tuning acid concentration in PILs can accelerate kinetics, enabling a rational pathway toward next‐generation biomass conversion technologies.

COSMO-RS↗
DOE OSTI2020

Future of nuclear fission theory

There has been much recent interest in nuclear fission, due in part to a new appreciation of its relevance to astrophysics, stability of superheavy elements, and fundamental theory of neutrino interactions. At the same time, there have been important developments on a conceptual and computational level for the theory. The promising new theoretical avenues were the subject of a workshop held at the University of York in October 2019; this report summarises its findings and recommendations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides

NaY zeolite-encapsulated dimeric (Mo 2 S 4 ) and tetrameric (Mo 4 S 4 ) molybdenum sulfide clusters stabilize hydrogen as hydride binding to Mo atoms. Density functional theory (DFT) calculations and adsorption measurements suggest that stabilization of hydrogen as sulfhydryl (SH) groups, as typical for layered MoS 2 , is thermodynamically disfavored. Competitive adsorption of H 2 and ethene on Mo was probed by quantifying adsorbed CO on partly hydrogen and/or ethene covered samples with IR spectroscopy. During hydrogenation, experiment and theory suggest that Mo is covered predominately with ethene and sparsely with hydride. DFT calculations further predict that under reaction conditions, each Mo x S y cluster can activate only one H 2 , suggesting that the entire cluster (irrespective of its nuclearity) acts as one active site for hydrogenation. The nearly identical turnover frequencies (24.7 ± 3.3 mol ethane ·h -1 ·mol cluster -1 ), apparent activation energies (31-32 kJ·mol -1 ), and reaction orders (~0.5 in ethene and ~1.0 in H 2 ) show that the active sites in both clusters are catalytically indistinguishable.

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

Stabilization of Alfvén Eigenmodes in DIII-D via Controlled Energetic Ion Density Ramp and Validation of Theory and Simulations

In this work, fast-ion driven Alfvén waves with frequency close to the ion cyclotron frequency (ƒ = 0:58ƒ ci ) excited by energetic ions from a neutral beam are stabilized via a controlled energetic ion density ramp for the first time in a fusion research plasma. The scaling of wave amplitude with injection rate is consistent with theory for single mode collisional saturation near marginal stability. The wave is identified as a shear-polarized global Alfvén eigenmode excited by Doppler-shifted cyclotron resonance with fast-ions with sub-Alfvénic energetic ions, a first in fusion research plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1980

Gas bearings

The present work deals with the fundamentals of gas lubrication theory, which forms the foundation of all analytical design tools for gas bearings. Most of the hard lessons learned in the past are outlined with reference to dry contact, debris ingestion, sliding speed, and chemical stability of lubricant. The mathematical theory of gas lubrication is described for scaling rules in thin-film viscous flow, momentum conservation, mass conservation, energy conservation, isothermal gas bearing theory, coupling effects, and global bearing characteristics. Particular attention is given to the governing differential equations for common bearing configurations. Also discussed are representative solutions of self-acting gas bearings, externally pressurized bearings, and time-dependent effects.

Pan, C. H. T.↗
DOE OSTI2021

Global Theory of Microtearing Modes in the Tokamak Pedestal

The pedestal of H-mode tokamaks displays strong magnetic fluctuations correlated with the evolution of the electron temperature. The microtearing mode (MTM), a temperature-gradient-driven instability that alters magnetic topology, is compatible with these observations. Here we extend the conventional theory of the MTM to include the global variation of the temperature and density profiles. The offset between the rational surface and the location of the pressure gradient maximum (μ) emerges as a crucial parameter for MTM stability. In conclusion, the extended theory matches observations on the Joint European Torus tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1977

The Space Shuttle Main Engine High-Pressure Fuel Turbopump rotordynamic instability problem

The SSME (Space Shuttle Main Engine) HPFTP (High-Pressure Fuel Turbopump) has been subject to a rotordynamic instability problem, characterized by large and damaging subsynchronous whirling motion. The original design of the HPFTP (from a rotordynamic viewpoint) and the evolution of the HPFTP subsynchronous whirl problem are reviewed. The models and analysis which have been developed and utilized to explain the HPFTP instability and improve its stability performance are also reviewed. Elements of the rotordynamic model which are discussed in detail include the following: (a) hydrodynamic forces due to seals, (b) internal rotor damping, (c) bearing and casing support stiffness asymmetry, and (d) casing dynamics. The stability and synchronous response characteristics of the following two design alternatives are compared: (a) a 'stiff' symmetric bearing support design and (b) a damped asymmetric stiffness design. With appropriate interstage seal designs, both designs are shown, in theory to provide substantially improved stability and synchronous response characteristics in comparison to the original design. The asymmetric design is shown to have better stability and synchronous response characteristics than the stiffly supported design.

Childs, D. W.↗
DOE OSTI2021

Stability of Pt Skin Intermetallic Core Catalysts and Adsorption Properties for the Oxygen Reduction Reaction

Density functional theory calculations were used to determine the stability of metal slabs consisting of a Pt surface monolayer and intermetallic supporting layers made from combinations of six transition metal elements (Pt, Fe, Co, Ni, Cu, and Ag), as a model system for Pt skin intermetallic core nanoparticle catalysts. The stability of the slabs is largely determined by strain at the interface of the Pt skin and the subsurface intermetallic, which was described by a lattice matching parameter (r). The surface charge on the Pt skin was found to be correlated with the average electronegativity (EN) of the intermetallic core, so this average EN was used as a descriptor for how the electronic coupling (or ligand effect) affects adsorption energies. A total of 46 slabs were investigated in terms of their stability, from which 10 stable slabs were selected for further studies of adsorbate binding (OOH*, O*, and OH*) that are intermediates in the oxygen reduction reaction (ORR). The correlation between all three adsorption energies and descriptors r and EN was found. Using a linear fit between our descriptors and the calculated adsorption energies, the overpotential for the ORR was obtained as a function of r and EN, from which a volcano plot was produced. The volcano peak was found at r = 0.96 or at EN = 2.025. Interestingly, neither r nor EN was a sufficient single reactivity descriptor as the data points were well off the general trend in both linear fits; this implies that both the strain effect and the ligand effect influence the adsorption energies, although they are partly correlated. The (r, EN) target peak parameters were used to screen over 241 intermetallic combinations of transition metal elements as active ORR activity. In conclusion, this analysis identified 11 intermetallic compounds which can support a Pt skin to have a high predicted ORR activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Stabilizing feedback control for dynamical systems with bounded uncertainty

The theories of differential games and generalized dynamic systems are used to deduce stabilizing controllers for quasi-linear systems. Attention is given to a class of dynamic systems subject to parameter and input uncertainty whose values range in a given compact set. Using a worst case design philosophy, a feedback control is derived that assures uniform asymptotic (Liapunov) stability of the origin under all admissible uncertainties.

Gutman, S.↗
NASA NTRS1988

Survey of Army/NASA rotorcraft aeroelastic stability research

Theoretical and experimental developments in the aeroelastic and aeromechanical stability of helicopters and tilt-rotor aircraft are addressed. Included are the underlying nonlinear structural mechanics of slender rotating beams, necessary for accurate modeling of elastic cantilever rotor blades, and the development of dynamic inflow, an unsteady aerodynamic theory for low frequency aeroelastic stability applications. Analytical treatment of isolated rotor stability in hover and forward flight, coupled rotor-fuselage stability are considered. Results of parametric investigations of system behavior are presented, and correlations between theoretical results and experimental data from small- and large-scale wind tunnel and flight testing are discussed.

Ormiston, Robert A.↗
NASA NTRS2013

Adaptive Disturbance Tracking Theory with State Estimation and State Feedback for Region II Control of Large Wind Turbines

A theory called Adaptive Disturbance Tracking Control (ADTC) is introduced and used to track the Tip Speed Ratio (TSR) of 5 MW Horizontal Axis Wind Turbine (HAWT). Since ADTC theory requires wind speed information, a wind disturbance generator model is combined with lower order plant model to estimate the wind speed as well as partial states of the wind turbine. In this paper, we present a proof of stability and convergence of ADTC theory with lower order estimator and show that the state feedback can be adaptive.

Balas, Mark J.↗