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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

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NASA NTRS1980

A mathematical model of the CH-53 helicopter

A mathematical model suitable for real time simulation of the CH-53 helicopter is presented. This model, which is based on modified nonlinear classical rotor theory and nonlinear fuselage aerodynamics, will be used to support terminal-area guidance and navigation studies on a fixed-base simulator. Validation is achieved by comparing the model response with that of a similar aircraft and by a qualitative comparison of the handling characteristics made by experienced pilots.

Sturgeon, W. R.↗

NASA NTRS2022

Simulation and Application of Bayesian Dose Uncertainty Modeling for Low-Boom Community Noise Surveys

In dose-response modeling, failing to account for dose uncertainty can cause artificial flattening of the estimated slope of the dose-response curve. Previous analyses of NASA sonic boom community noise survey data utilized a Bayesian multilevel logistic regression model, which did not account for dose uncertainty. The current work extends the model to account for either classical or Berkson dose uncertainty. The extended model is applied to two simulated dose-response datasets to illustrate conditions under which the dose uncertainty term does and does not correct for the artificial flattening introduced by dose uncertainty. Finally, the extended model is applied to two previous NASA sonic boom community noise surveys. The resulting dose-response curve slope for the average participant is 5 to 10% steeper, but the difference in the noise dose that elicits a 5% highly annoyed response is small (less than 1 dB). The difference remains insignificant when producing population summary dose-response curves. Commentary is included on applicability to future X-59 low-boom community noise survey data modeling and analysis.

X-59↗

DOE OSTI2024

A B-spline based gradient-enhanced micropolar implicit material point method for large localized inelastic deformations

The quasi-brittle response of cohesive-frictional materials in numerical simulations is commonly represented by softening plasticity or continuum damage models, either individually or in combination. However, classical models, particularly when coupled with non-associated plasticity, often suffer from ill-posedness and a lack of objectivity in numerical simulations. Moreover, the performance of the finite element method significantly degrades in simulations involving finite strains when mesh distortion reaches excessive levels. This represents a challenge for modeling cohesive-frictional materials, given their tendency to experience strongly localized deformations, such as those occurring during shear band dominated failure. Hence, accurate modeling of the response of cohesive-frictional solids is a demanding task. To address these challenges, we present an extension of the material point method (MPM) for the unified gradient-enhanced micropolar continuum, aiming at the analysis of finite localized inelastic deformations in cohesive-frictional materials. The generalized gradient-enhanced micropolar continuum formulation is employed to tackle challenges related to localization and softening material behavior, while the MPM addresses issues arising from excessive deformations. The method utilizes a B-spline formulation for the rigid background mesh to mitigate the well-known cell crossing errors of the MPM. To demonstrate the performance of the method, 2D and 3D numerical studies on localized failure in sandstone in plane strain compression and triaxial extension tests are presented. A comparison with finite element results confirms the suitability of the formulation. Moreover, an efficient numerical implementation of the formulation is presented, and it is demonstrated that the additional MPM specific overhead is negligible.

B-spline↗

DOE OSTI2025

Towards large-scale quantum optimization solvers with few qubits

Quantum computers hold the promise of more efficient combinatorial optimization solvers, which could be game-changing for a broad range of applications. However, a bottleneck for materializing such advantages is that, in order to challenge classical algorithms in practice, mainstream approaches require a number of qubits prohibitively large for near-term hardware. Here we introduce a variational solver for MaxCut problems over $m={{\mathcal{O}}}({n}^{k})$ binary variables using only n qubits, with tunable k > 1. The number of parameters and circuit depth display mild linear and sublinear scalings in m , respectively. Moreover, we analytically prove that the specific qubit-efficient encoding brings in a super-polynomial mitigation of barren plateaus as a built-in feature. Altogether, this leads to high quantum-solver performances. For instance, for m = 7000, numerical simulations produce solutions competitive in quality with state-of-the-art classical solvers. In turn, for m = 2000, experiments with n = 17 trapped-ion qubits feature MaxCut approximation ratios estimated to be beyond the hardness threshold 0.941. Our findings offer an interesting heuristics for quantum-inspired solvers as well as a promising route towards solving commercially-relevant problems on near-term quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This Perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

Algorithms↗

DOE OSTI2024

Evidence of scaling advantage for the quantum approximate optimization algorithm on a classically intractable problem

The quantum approximate optimization algorithm (QAOA) is a leading candidate algorithm for solving optimization problems on quantum computers. However, the potential of QAOA to tackle classically intractable problems remains unclear. Here, we perform an extensive numerical investigation of QAOA on the low autocorrelation binary sequences (LABS) problem, which is classically intractable even for moderately sized instances. We perform noiseless simulations with up to 40 qubits and observe that the runtime of QAOA with fixed parameters scales better than branch-and-bound solvers, which are the state-of-the-art exact solvers for LABS. The combination of QAOA with quantum minimum finding gives the best empirical scaling of any algorithm for the LABS problem. We demonstrate experimental progress in executing QAOA for the LABS problem using an algorithm-specific error detection scheme on Quantinuum trapped-ion processors. Our results provide evidence for the utility of QAOA as an algorithmic component that enables quantum speedups.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1976

Applications Study of Aero-Maneuvering Orbit-to-Orbit Shuttle (AMOOS), Executive Summary

Preliminary designs and the supporting analysis for both the Aeromaneuvering Orbit-to-Orbit Shuttle (AMOOS) and the Aeromaneuvering Recovery System (AMRS) are presented. The AMOOS design is shown to yield from twice to almost three times the high energy, round-trip payloads as a purely propulsive vehicle of the same weight. Typically AMOOS can perform a crew rotation mission to equatorial geosynchronous orbit in one space shuttle launch. The flight test program analysis modeled parameters such as maximum dynamic pressure, heating rates, guidance, stability and recovery. Two model flight schedules were developed, one consisting of four flights and the other of two flights. The former is considered a very low risk, high information return program whereas the latter is a minimal cost program consistent with reasonable data returns and chance of success. The AMOOS and AMRS guidance scheme developed using linear regulator theory proved a precise and accurate guidance scheme. Both it and a classical linear system's based scheme were evaluated using 65 simulated trajectories in which the position in the entry corridor and the atmospheric density were varied randomly.

White, J.↗

NASA NTRS1981

Anomalous behavior of the atmospheric surface layer over a melting snowpack

During March, 1978 on a snow-covered field near Lee Vining, California, measurements were made that included: (1) variations above the snow surface of the net radiative flux and the profile of wind speed, air temperature and relative humidity; and (2) variations beneath the snow surface of the conductive heat flux and the temperature profile. The period was marked by clear skies, warm air and calm winds during the day, and cold air and moderate winds at night. During the day, a highly stable sublayer formed near the surface, with a persistent warm layer at approximately 0.5 m above the surface. At night, profiles agreed more with classical log-linear forms found in stable air. Numerical simulation of long and shortwave radiative fluxes near the surface, using observed humidity profiles, produced the daytime warm level in agreement with observations. It was concluded that in the absence of turbulent mixing, strong solar radiation and a supply of moisture from the snow will cause a raised maximum of temperature during the day.

Halberstam, I.↗

NASA NTRS1991

Human factors considerations for training astronauts to function effectively in multiple environments

This paper reviews some of the basic issues involved in training individuals to function appropriately under the several conditions that comprise the aerospace environment. The topic of transfer of training is examined in some detail, and the use of high-fidelity simulators in various training programs is discussed. Both current and classical techniques used to train astronauts are noted, and some relatively new and innovative training techniques and methods are described. Particularly, the paper discusses an important aspect of functioning appropriately in a given environment that is based on how well the operator calibrates his motor activity for that specific environment. The role of motor-sensory feedback for the acquisition of motor skills is discussed in the context of training.

Cohen, Malcolm M.↗

NASA NTRS2001

Integral Twist Actuation of Helicopter Rotor Blades for Vibration Reduction

Active integral twist control for vibration reduction of helicopter rotors during forward flight is investigated. The twist deformation is obtained using embedded anisotropic piezocomposite actuators. An analytical framework is developed to examine integrally-twisted blades and their aeroelastic response during different flight conditions: frequency domain analysis for hover, and time domain analysis for forward flight. Both stem from the same three-dimensional electroelastic beam formulation with geometrical-exactness, and axe coupled with a finite-state dynamic inflow aerodynamics model. A prototype Active Twist Rotor blade was designed with this framework using Active Fiber Composites as the actuator. The ATR prototype blade was successfully tested under non-rotating conditions. Hover testing was conducted to evaluate structural integrity and dynamic response. In both conditions, a very good correlation was obtained against the analysis. Finally, a four-bladed ATR system is built and tested to demonstrate its concept in forward flight. This experiment was conducted at NASA Langley T~ansonic Dynamics Tunnel and represents the first-of-a-kind Mach-scaled fully-active-twist rotor system to undergo forward flight test. In parallel, the impact upon the fixed- and rotating-system loads is estimated by the analysis. While discrepancies are found in the amplitude of the loads under actuation, the predicted trend of load variation with respect to its control phase correlates well. It was also shown, both experimentally and numerically, that the ATR blade design has the potential for hub vibratory load reduction of up to 90% using individual blade control actuation. Using the numerical framework, system identification is performed to estimate the harmonic transfer functions. The linear time-periodic system can be represented by a linear time-invariant system under the three modes of blade actuation: collective, longitudinal cyclic, and lateral cyclic. A vibration minimizing controller is designed based on this result, which implements classical disturbance rejection algorithm with some modifications. The controller is simulated numerically, and more than 90% of the 4P hub vibratory load is eliminated. By accomplishing the experimental and analytical steps described in this thesis, the present concept is found to be a viable candidate for future generation low-vibration helicopters. Also, the analytical framework is shown to be very appropriate for exploring active blade designs, aeroelastic behavior prediction, and as simulation tool for closed-loop controllers.

Shin, SangJoon↗

NASA NTRS2010

A General Algorithm for Reusing Krylov Subspace Information. I. Unsteady Navier-Stokes

A general algorithm is developed that reuses available information to accelerate the iterative convergence of linear systems with multiple right-hand sides A x = b (sup i), which are commonly encountered in steady or unsteady simulations of nonlinear equations. The algorithm is based on the classical GMRES algorithm with eigenvector enrichment but also includes a Galerkin projection preprocessing step and several novel Krylov subspace reuse strategies. The new approach is applied to a set of test problems, including an unsteady turbulent airfoil, and is shown in some cases to provide significant improvement in computational efficiency relative to baseline approaches.

Carpenter, Mark H.↗

DOE OSTI2026

No Quantum Utility from Hadron Masses? No, Quantum Utility from Hadron Masses!

Is there a quantum utility in establishing the masses of hadrons? Here we show that the best response is that of Farrés, Capó, and Davis: perhaps, perhaps, perhaps. This is interesting given the general case that particle physics demands quantum computers. For stable hadrons, classical LQCD has achieved sub-percent precision with no sign problem, and quantum computers offer no advantage. For resonances, the Maiani-Testa theorem is an obstruction that quantum simulation is immune to. For nuclei, Wick contractions and signal-to-noise are genuine classical barriers. Underlying these cases is a unified picture connecting the sign problem to Wigner negativity and T gate cost. This manuscript was drafted from extensive interaction with \textsc{Claude}.

Lamm, Henry [Fermilab] (ORCID:0000000330330791)↗

NASA NTRSDate not supplied

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.

quantum computing↗

DOE OSTI2026

An Ab Initio Molecular Dynamics Study of Key Thermodynamic Input Parameters for Computer Simulation of U-6Nb Solidification

The key to metallic fuel development is the fabrication of uranium metal and alloys into fuel forms. U-Nb alloys are one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. Melt processing has been a key component of the metallic fuel cycle, and process models require thermophysical parameters at elevated temperatures, particularly above the melting temperatures, regarding which experimental data are scarce, for accurate simulations and process development. By means of ab initio density-functional theory (DFT) quantum molecular dynamics (QMD), we have calculated the main thermophysical parameters—the density, thermal expansion coefficient, specific heat, thermal conductivity, melting temperature, latent heat of fusion, and viscosity—used in the modeling of the U-6 wt.% Nb alloy casting. The melting temperature of the U-6 wt.% Nb alloy at ambient pressure is obtained by means of QMD simulations using the Z-method. The ambient volume change and latent heat of melting of U-6 wt.% Nb are also derived from QMD simulations in conjunction with analytical fitting for the energy and pressure. The thermal conductivity for the solid U-Nb alloy is calculated from the semi-classical Boltzmann transport equation combined with an estimate of the electron relaxation time obtained from DFT simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?

Quantum computing leverages the principles of quantum mechanics in novel ways to tackle complex chemistry problems that cannot be accurately addressed using traditional quantum chemistry methods. However, the high computational cost and available number of physical qubits with high fidelity limit its application to small chemical systems. This work employed a quantum-classical framework which features a quantum active space-embedding approach to perform simulations of chemical reactions that require up to 14 qubits. This framework was applied to prototypical example metal hydrogenation reactions: the coupling between hydrogen and Li 2 , Li 3 , and Li 4 clusters. Particular attention was paid to the computation of barriers and reaction energies. The predicted reaction profiles compare well with advanced classical quantum chemistry methods, demonstrating the potential of the quantum embedding algorithm to map out reaction profiles of realistic gas-phase chemical reactions to ascertain qualitative energetic trends. Additionally, the predicted potential energy curves provide a benchmark to compare against both current and future quantum embedding approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A Review of Quantum Computing Technologies in Power System Optimization

As modern power grids increasingly integrate variable renewable generation, distributed energy resources, and energy storage systems, classical optimization techniques are facing unprecedented challenges. This review examines the emerging application of quantum computing to overcome these challenges in power system optimization, including optimal power flow (OPF), unit commitment (UC), economic dispatch (ED), and intelligent switching and topology optimization (IS-TO). Recent research has introduced various quantum methodologies—such as gate-based, annealing-based, variational algorithms, and quantum-inspired algorithms—to address the combinatorial complexity inherent in grid reconfiguration and energy management. The review summaries the quantum algorithms, quantum devices and the power system test cases, highlighting hybrid quantum–classical strategies that leverage the complementary strengths of both paradigms. Some quantum advantages have been observed, including theoretical speedup, accurate simulation results, scalable qubit usage, efficient QUBO mapping. In particular, the review emphasizes the importance of integrating quantum optimization techniques with classical control frameworks, these hybrid approaches demonstrate the potential to improve real-time grid management and operational reliability. A significant portion of the analysis is devoted to the practical limitations of current quantum devices. Present-day quantum hardware, operating in the noisy intermediate-scale quantum (NISQ) era, remains highly sensitive to noise and limited in qubit connectivity, which constrains the scale and accuracy of implemented algorithms. The review delves into specific challenges such as the need for qubit-efficient encoding techniques and error mitigation strategies that are critical for handling real-world grid optimization problems. In addition, the work draws attention to the performance discrepancies between theoretical quantum speedups and experimental validations, underscoring the importance of rigorous benchmark studies using representative power grid test cases. In summary, this review highlights both the promise and limitations of quantum computing for power system optimization. It provides a comprehensive overview of the state-of-the-art technologies, categorizes recent advancements in algorithm design, and discusses practical considerations for implementation, and serves as an informative resource on current research. Future research directions include developing robust hybrid frameworks, advancing qubit-efficient formulations, and scaling up experimental demonstrations to confirm the theoretical advantages of quantum methods in large-scale power system operations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Beyond curvature-driven grain growth: Insights from fully anisotropic Monte Carlo Potts simulations

Grain boundary (GB) motion away from the center of curvature, termed anti-curvature behavior, has recently been observed in 3D experiments but is not predicted by classical grain growth theory. In this study, we investigate this behavior using a novel, fully anisotropic Monte Carlo Potts (MCP) model that incorporates both misorientation and inclination dependencies of GB energy. We perform 3D grain growth simulations with isotropic and anisotropic GB energies to explore the relationship between GB velocity and curvature. Contrary to the classical relation that velocity is a product of reduced mobility and mean curvature, we observe no consistent correlation between velocity and mean curvature for individual GBs, even under isotropic conditions, though there is correlation between the average velocity and curvature for some cases. The 3D simulations exhibit frequent anti-curvature motion regardless of GB energy anisotropy including with isotropic GBs, though larger curvatures occur with anisotropic GB energy functions that promote low-energy GBs. In 2D simulations, anti-curvature behavior only occurs with the anisotropic functions that favor low-energy GBs. This difference between 2D and 3D results suggests that anti-curvature behavior results in part from the increased freedom of motion intrinsic in 3D GB networks. Furthermore, our results support recent experimental observations that demonstrate that simple curvature-driven models are insufficient for describing GB migration in polycrystals.

Anti-curvature↗

DOE OSTI2025

Simulation and generalized Langevin equation study of lipid subdiffusion in biomembrane phases

In biomembranes lipid mobility exhibits deviations from the classical diffusive behavior of Brownian particles, i.e. ‘anomalous’ diffusion. The question arises as to how this anomalous diffusive behavior varies in gel, ripple, and fluid biomembrane phases. Here, in this study, we perform all-atom molecular dynamics (MD) simulations of dimyristoylphosphatidylcholine (DMPC) bilayers in the three different phases and analyze the results using the framework of the Generalized Langevin Equation (GLE). This analysis emphasizes sub-diffusive behavior on the relatively short, picosecond-nanosecond timescales, capturing local molecular constraints and transient caging effects during the crossover of atomic dynamics from vibrational to incipient anharmonic motion. The ripple and gel phases are found to exhibit strong transient caging and prolonged memory effects resulting in distinct sub-diffusive behavior. The role of hydrogen bonding in lipid confinement is also examined, demonstrating its influence on phase-dependent molecular ordering and on short-time diffusional constraints. These findings demonstrate the GLE framework’s utility in characterizing molecular transport and lipid dynamics, with implications for longer timescale membrane dynamics.

Malik, Sheeba [Oak Ridge National Laboratory (ORNL↗