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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1972

Exploratory investigation of sound pressure level in the wake of an oscillating airfoil in the vicinity of stall

Wind tunnel tests were performed on two oscillating two-dimensional lifting surfaces. The first of these models had an NACA 0012 airfoil section while the second simulated the classical flat plate. Both of these models had a mean angle of attack of 12 degrees while being oscillated in pitch about their midchord with a double amplitude of 6 degrees. Wake surveys of sound pressure level were made over a frequency range from 16 to 32 Hz and at various free stream velocities up to 100 ft/sec. The sound pressure level spectrum indicated significant peaks in sound intensity at the oscillation frequency and its first harmonic near the wake of both models. From a comparison of these data with that of a sound level meter, it is concluded that most of the sound intensity is contained within these peaks and no appreciable peaks occur at higher harmonics. It is concluded that within the wake the sound intensity is largely pseudosound while at one chord length outside the wake, it is largely true vortex sound. For both the airfoil and flat plate the peaks appear to be more strongly dependent upon the airspeed than on the oscillation frequency. Therefore reduced frequency does not appear to be a significant parameter in the generation of wake sound intensity.

Gray, R. B.↗
NASA NTRS1993

Transient liquid-crystal technique used to produce high-resolution convective heat-transfer-coefficient maps

In this transient technique the preheated isothermal model wall simulates the classic one-dimensional, semi-infinite wall heat transfer conduction problem. By knowing the temperature of the air flowing through the model, the initial temperature of the model wall, and the surface cooling rate measured at any location with time (using the fast-response liquid-crystal patterns recorded on video tape), the heat transfer coefficient can be calculated for the color isothermal pattern produced. Although the test was run transiently, the heat transfer coefficients are for the steady-state case. The upstream thermal boundary condition was considered to be isothermal. This transient liquid-crystal heat-transfer technique was used in a transient air tunnel in which a square-inlet, 3-to-1 exit transition duct was placed. The duct was preheated prior to allowing room temperature air to be suddenly drawn through it. The resulting isothermal contours on the duct surfaces were revealed using a surface coating of thermochromic liquid crystals that display distinctive colors at particular temperatures. A video record was made of the temperature and time data for all points on the duct surfaces during each test. The duct surfaces were uniformly heated using two heating systems: the first was an automatic temperature-controlled heater blanket completely surrounding the test duct like an oven, and the second was an internal hot-air loop through the inside of the test duct. The hot-air loop path was confined inside the test duct by insulated heat dams located at the inlet and exit ends of the test duct. A recirculating fan moved hot air into the duct inlet, through the duct, out of the duct exit, through the oven, and back to the duct inlet. The temperature nonuniformity of the test duct model wall was held very small. Test results are reported for two inlet Reynolds numbers of 200,000 and 1,150,000 (based on the square-inlet hydraulic diameter) and two free-stream turbulence intensities of about 1 percent, which is typical of wind tunnels, and up to 20 percent (using a grid), which is typical of real engine conditions.

Hippensteele, Steven A.↗
NASA NTRS1995

Acceleration techniques for dependability simulation

As computer systems increase in complexity, the need to project system performance from the earliest design and development stages increases. We have to employ simulation for detailed dependability studies of large systems. However, as the complexity of the simulation model increases, the time required to obtain statistically significant results also increases. This paper discusses an approach that is application independent and can be readily applied to any process-based simulation model. Topics include background on classical discrete event simulation and techniques for random variate generation and statistics gathering to support simulation.

Barnette, James David↗
NASA NTRS2016

A Physics-Based Approach to Hypersonic Nonequilibrium Chemistry

NASA has undertaken a concerted effort to generate a complete model for the chemical reactions and other collisional processes that take place in the bow shock layer and wake of spacecraft entering the atmospheres of Earth and Mars. This new model is based on first-principles physics calculations: interaction potentials between colliding species obtained from accurate quantum mechanics calculations and reaction rate coefficients and cross sections based on classical mechanics simulations of heavy particle collisions.This presentation will give an introduction to the underlying theory and computational methods used in this work and describe the range of chemical and physical processes that take place in the close vicinity of spacecraft during atmospheric entry. I will also present some of our recent results for reactions involving nitrogen, carbon monoxide and CO2.

Jaffe, Richard↗
NASA NTRSDate not supplied

SIBatt-3D: In-Space/On-Surface 3D Printing of Sodium Ion Batteries from ISRU Materials

Constructed more than 20 years ago, the International Space Station’s primary power system originally used nickel-hydrogen batteries with a lifetime of 6.5 years, until NASA began the process of replacing them in 2016 with lithium-ion batteries with a lifetime of 10 years. The demanding and costly process was accomplished after four flights of the Japanese H-II Transfer Vehicle cargo spacecraft (with a cost of about $10,000 per pound of payload), and 13 different astronauts conducting 14 spacewalks. Besides utilization in the ISS, rechargeable batteries are present in many space applications: they are installed in exploration robots, life support systems and in portable communication devices, to mention some. In this context, this project is focused on the in-space manufacturing of shape-conformable batteries using in-situ resources, and aims to address the NASA’s gaps related to the development of next generation of energy storage devices (TX03), as well as in-space manufacturing and in-situ resource utilization (TX07). The proposed work also tackles the HEOMD’s objectives targeting the in-space additive manufacturing (AM) from Lunar/Martian materials (regolith as AM feedstock) to reinvigorate America’s Human Space Exploration Program (SPD-1). This project is in direct alignment with the STMD’s objectives to demonstrate in-space autonomous manufacturing and assembly of complete systems by 2030, and to enable humans to live and explore in space and on planetary surfaces by 2040 thanks to in-space habitation, infrastructure development and in-situ resource utilization (ST1 and ST5). Manufacturing of shape conformable batteries directly in-space and using in-situ resources would also contribute to reducing the payload weight and volume (TX12) for future missions, thus reducing risk for long term Mars missions where rapid resupply is logistically infeasible. Nowadays, commercial batteries consist of stacked two-dimensional (2D) sheets, which are only manufactured in restricted geometries (cylindrical and coin cell). Evolving from conventional 2D, complex 3D battery architectures have been proven to increase the electrochemical active surface area and ion diffusion path, leading to improved areal energy density and power performance. This tendency was illustrated in our recent in-depth modeling studies by simulating a classical Ragone plot exhibiting the energy-power relationship. Our team demonstrated through modeling that a complex gyroidal 3D printed battery architecture exhibits significantly improved power performances (>150% at the current density of 6C; full discharge in 10 minutes) in comparison to a traditional 3D printed planar geometry. Motivated by these results and as the fabrication of intricate 3D battery design is only possible experimentally thanks to the geometric freedom offered by additive manufacturing (AM), our team has already initiated leveraging thermoplastic material extrusion at the laboratory scale. While 3D printing of batteries is relatively recent (2013), it has witnessed a growing interest during the last recent years, as next-generation shape-conformable 3D batteries can be co-designed with the system. Consequently, dead-volume and mass brought from Earth are minimized, in addition to improved battery performance, in alignment with the aforementioned NASA’s objectives. Further, while this project is specifically dedicated to batteries, it lends itself towards the maturation of in-space manufacturing via 3D printing using in-situ resources, stated in HEOMD and STMD goals.

In-Space Manufacturing↗
DOE OSTI2025

Quantum computation of mass gap in an asymptotically free theory

In relativistic field theories, the mass spectrum is given by the difference between the energy of the vacuum and the excited states. Near the continuum limit, the cancellation between these two values leads to loss of precision. We propose a method to extract the mass gap directly using quantum computers and apply it to a particular version of the nonlinear $σ$-model with the correct continuum limit and perform calculations in quantum hardware (at strong coupling) and simulation in classical computers (at weak coupling).

Bedaque, Paulo F. [Maryland U.] (ORCID:00000001521↗
NASA NTRSDate not supplied

Semi-Empirical Interatomic Potential for Large-Scale Molecular Dynamics Simulation of Metal-Oxide Systems

Classical molecular dynamics (MD) simulation can be applied to systems containing billions of atoms during times up to microseconds. However, utilization of a large-scale MD simulation requires reliable but computationally cheap interatomic potentials. In the case of metallic systems, embedded atom method (EAM) and Finnis-Sinclair (FS) potentials are the reasonable choices, but their development for multicomponent alloys is a challenge. Addition of oxygen atoms makes the problem of developing semi-empirical potentials even more difficult because the long-range Coulomb interaction cannot be neglected, and different atoms have different charges which vary during MD relaxation such that a charge equilibration procedure should be applied every MD step. As results researchers tend to avoid simulating metal-oxide systems. In this talk, a new Finnis-Sinclair (FS) Ni-Co-Cr potential will be presented. Special attention will be paid to reproducing of the element melting temperatures and clustering. Next, a charge transfer ionic potential (CTIP) developed to simulate the NiO properties will be presented. This potential utilizes the Ni FS potential and accounts for the Coulomb interaction in the vicinity of oxygen atoms. Fitting of the CTIP parameters and FS potential functions describing the interaction with oxygen atoms to the available experimental and ab initio data will be discussed. Results of MD simulation of interaction of NiO particles with dislocations in Ni will be shown.

molecular dynamics simulation↗
NASA NTRS2013

An Elevated Reservoir of Air Pollutants over the Mid-Atlantic States During the 2011 DISCOVER-AQ Campaign: Airborne Measurements and Numerical Simulations

During a classic heat wave with record high temperatures and poor air quality from July 18 to 23, 2011, an elevated reservoir of air pollutants was observed over and downwind of Baltimore, MD, with relatively clean conditions near the surface. Aircraft and ozonesonde measurements detected approximately 120 parts per billion by volume ozone at 800 meters altitude, but approximately 80 parts per billion by volume ozone near the surface. High concentrations of other pollutants were also observed around the ozone peak: approximately 300 parts per billion by volume CO at 1200 meters, approximately 2 parts per billion by volume NO2 at 800 meters, approximately 5 parts per billion by volume SO2 at 600 meters, and strong aerosol optical scattering (2 x 10 (sup 4) per meter) at 600 meters. These results suggest that the elevated reservoir is a mixture of automobile exhaust (high concentrations of O3, CO, and NO2) and power plant emissions (high SO2 and aerosols). Back trajectory calculations show a local stagnation event before the formation of this elevated reservoir. Forward trajectories suggest an influence on downwind air quality, supported by surface ozone observations on the next day over the downwind PA, NJ and NY area. Meteorological observations from aircraft and ozonesondes show a dramatic veering of wind direction from south to north within the lowest 5000 meters, implying that the development of the elevated reservoir was caused in part by the Chesapeake Bay breeze. Based on in situ observations, Community Air Quality Multi-scale Model (CMAQ) forecast simulations with 12 kilometers resolution overestimated surface ozone concentrations and failed to predict this elevated reservoir; however, CMAQ research simulations with 4 kilometers and 1.33 kilometers resolution more successfully reproduced this event. These results show that high resolution is essential for resolving coastal effects and predicting air quality for cities near major bodies of water such as Baltimore on the Chesapeake Bay and downwind areas in the Northeast.

ozone↗
NASA NTRSDate not supplied

Surrogate Optimization for Quantum Circuits

Variational quantum Eigensolvers are touted as a near-term algorithm capable of impacting many applications. However, the potential has yet to be realized with few claims of quantum advantage and high resource estimates mainly due to the need for optimization in the presence of noise. Finding algorithms and methods to improve the convergence is essential to accelerate the capabilities of near-term hardware for VQE or more broad applications of hybrid methods in which optimization is required. To this goal we look to use modern approaches recently developed in circuit simulations and stochastic classical optimization that can be combined in a surrogate optimization approach to classical circuits. Using an approximate state vector simulator, we efficiently calculate an approximate Hessian, fed as an input for a detailed quantum circuit simulator. We demonstrate the capabilities of such an approach with and without sampling noise. We also show that this method outperforms Powell in the presence of quantum circuit shot noise by a factor of 2-4

quantum computing↗
DOE OSTI2025

Classical Benchmarks for Variational Quantum Eigensolver Simulations of the Hubbard Model

Simulating the Hubbard model is of great interest to a wide range of applications within condensed matter physics, however its solution on classical computers remains challenging in dimensions larger than one. The relative simplicity of this model, embodied by the sparseness of the Hamiltonian matrix, allows for its efficient implementation on quantum computers, and for its approximate solution using variational algorithms such as the variational quantum eigensolver. While these algorithms have been shown to reproduce the qualitative features of the Hubbard model, their quantitative accuracy in terms of producing true ground state energies and other properties, and the dependence of this accuracy on the system size and interaction strength, the choice of variational ansatz, and the degree of spatial inhomogeneity in the model, remains unknown. Here we present a rigorous classical benchmarking study, demonstrating the potential impact of these factors on the accuracy of the variational solution of the Hubbard model on quantum hardware, for systems with up to 32 qubits. We find that even when using the most accurate wavefunction ansätze for the Hubbard model, the error in its ground state energy and wavefunction plateaus for larger lattices, while stronger electronic correlations magnify this issue. Concurrently, spatially inhomogeneous parameters and the presence of off-site Coulomb interactions only have a small effect on the accuracy of the computed ground state energies. Our study highlights the capabilities and limitations of current approaches for solving the Hubbard model on quantum hardware, and we discuss potential future avenues of research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Emulation of quantum correlations by classical dynamics in a spin-$\frac{1}{2}$ Heisenberg chain

We simulate the dynamical spin structure factor (DSSF) 𝒮⁡(𝑞,𝜔) of the spin-1/2 Heisenberg antiferromagnetic chain using classical simulations. By employing Landau-Lifshitz Dynamics, we emulate quantum correlations through temperature-dependent corrections, including rescaling of magnetic dipoles and renormalization of exchange interactions. Here, our results closely match Quantum Monte-Carlo calculations for 𝑘 B⁢ 𝑇/𝐽≳1, extending the applicability of classical dynamics to the challenging case of gapless excitations. At higher temperatures, our simulations comply with general predictions for uncorrelated paramagnetic fluctuations in the infinite temperature limit. Entanglement witnesses derived from the quantum-equivalent DSSF act as sensitive diagnostics for the quantum-to-classical crossover. Their reliability stems from their dependence on spectral features alone, enabling classical dynamics to emulate quantum thresholds without genuine entanglement. This framework also reproduces transverse spin correlations in finite magnetic fields, in agreement with quantum simulations. Together, our results establish quantum-corrected classical dynamics as a scalable and predictive tool for interpreting scattering experiments and exploring quantum correlations in strongly correlated spin systems.

Inelastic neutron scattering↗
NASA NTRS2002

Computational Nanomechanics of Carbon Nanotubes and Composites

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Srivastava, Deepak↗
DOE OSTI2026

Data for The impact of aerosol mixing state on immersion freezing: Insights from classical nucleation theory and particle-resolved simulations

This dataset contains the values directly shown in the figures of the article "The impact of aerosol mixing state on immersion freezing: Insights from classical nucleation theory and particle-resolved simulations". This article is in preparation for submission to the journal Atmospheric Chemistry and Physics. The dataset consists of 12 NetCDF files processed from the raw output of the PartMC model. It does not include the theoretical values of frozen fraction, which can be computed using the equations provided in the paper. *New in V2: adding data for a newly included figure (INP_spectrum.nc), removing files that are no longer used in the revised manuscript figures (e.g., UNC_A_ratio=0.9_Dp=0.1.nc, UNC_A_ratio=0.9_Dp=10.0.nc, UNC_A_ratio=0.1_Dp=0.1.nc, and UNC_A_ratio=0.1_Dp=10.0.nc), and updating README.pdf accordingly.

Aerosol mixing state↗
NASA NTRS1991

A comparison of classical mechanics models and finite element simulation of elastically tailored wing boxes

Structural tailoring concepts were developed to create wings with elastically produced camber for the purpose of increasing lift during takeoff conditions. Simple models based upon enhancements to the thin walled composite beam theory of Rehfield were developed to investigate prospects for elastic tailoring of the chordwise deformation of wing structures. The purpose here is to provide a comparison of the theoretical results with a finite element model for the bending method of producing camber. Finite element correlation studies were completed for two cases: a bonded unstiffened structural box, and a bolted unstiffened structural box. Results from these studies show an error of less than one percent for the bonded case and less than six percent for the bolted case in predicting camber curvature for the structural box. Examination of the results shows that the theory is very accurate for the cases studied and will provide an excellent basis for conducting further tailoring studies.

Rehfield, Lawrence W.↗
NASA NTRS2014

Development of Dynamic Sub-Grid Models for Variational Multiscale Methods

A dynamic Variational Multiscale Method (Hughes et al. 1998) is developed by leveraging the Germano procedure from classical Large-eddy Simulations (LES). The similarity between the classical and variational approaches is analyzed in the context of incompressible flow. This analysis leads to a consistent modeling approach for both incompressible and compressible flows, the latter being demonstrated in a priori testing for low-speed attached and separated boundary layers. Similar to the classical LES procedure from which it is derived, the variational dynamic procedure does not guarantee a positive semi-definite coefficient in the general case. However, reproducing the behavior of the classical LES dynamic approach is seen as a necessary first step to develop a VMM that automatically adjusts to the local resolution and flow physics.

Variational multiscale↗
NASA NTRS2021

Quantum Computing to Accelerate High Fidelity Computational Materials Modeling

In this CIF we worked to develop quantum algorithms for material science simulations based on new ideas recently proposed on plane wave basis sets. Many body simulations are not generally performed in plane wave basis sets on classical hardware, but with newly proposed quantum algorithms, it is possible this will be a highly efficient basis set to run quantum simulations on quantum hardware. Using state of the art classical simulations we ran small test simulations to estimate the resources that will be needed to run such plane wave algorithms on quantum hardware. We demonstrate our approach for a series of atoms and molecular systems.

Norman Tubman↗
DOE OSTI2026

Coupled Lindblad Pseudomode Theory for Simulating Open Quantum Systems

Coupled Lindblad pseudomode theory is a promising approach for simulating non-Markovian quantum dynamics on both classical and quantum platforms, with dynamics that can be realized as a quantum channel. We provide theoretical evidence that the number of coupled pseudomodes only needs to scale as polylog⁡(𝑇/𝜖) in the simulation time 𝑇 and precision 𝜖. Inspired by the realization problem in control theory, we also develop a robust numerical algorithm for constructing the coupled modes that avoid the nonconvex optimization required by existing approaches. We demonstrate the effectiveness of our method by computing population dynamics and absorption spectra for the spin-boson model. Furthermore, this Letter provides a significant theoretical and computational improvement to the coupled Lindblad framework, which impacts a broad range of applications from classical simulations of quantum impurity problems to quantum simulations on near-term quantum platforms.

Anderson impurity model↗