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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 181 records · Page 10

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 K) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.

thermal protection↗

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 K) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.

Haskins, Justin↗

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 degrees Kelvin) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.

Thermal Protection↗

Simulating Underexpanded Plumes in Martian and Lunar Environments

While the Loci/Chem Computational fluid dynamics (CFD) application has been validated and used extensively for simulating launch environments in atmospheric conditions, use of this tool for simulating supersonic plumes at much lower ambient pressure requires further validation. Simulations of underexpanded plumes have been performed using Loci/Chem at Martian pressure to predict several metrics for laminar, turbulent, and impinging plumes. The CFD results are compared with an experimental data set for low Reynolds number plumes at these conditions in order to evaluate the current capability of the Loci/Chem tool for these types of environments. The CFD validation results to date show reasonable agreement with the experimental data across all the metrics of interest for the configurations considered. The Loci/Chem-Boltzmann tool is a hybrid continuum/rarefied flow solver which extends modeling capabilities to very low-pressure environments such as those on the Moon. The Loci/Chem-Boltzmann solver uses a gradient-based continuum breakdown criterion to restrict solution of the computationally expensive Boltzmann equation to only a subset of the domain, while using the Navier-Stokes equations elsewhere. This CFD application is under active development, and current efforts toward establishing production ready capability for evaluating Lunar plume surface interactions are well under way. Initial simulations of an Apollo Lunar excursion module indicate that several regions of the flow require solving the Boltzmann equations due to extreme rarefaction. Early simulations are promising, indicating reasonable overall computational time for a full 3D human scale lander simulation.

Plume Surface Interaction↗

Simulating Underexpanded Jets in Martian and Lunar Environments

As part of the Game Changing Development (GCD) Program, funded by NASA’s Space Technology Mission Directorate (STMD), the development of simulation capability for the prediction of extra-terrestrial Plume Surface Interaction (PSI) environments has been undertaken by the Fluid Dynamics Branch at NASA/MSFC. The GCD PSI Project, planned to be accomplished over a four year period, contains a Predictive Simulation Capability (PSC) Element focused on creating simulation capability for the reliable and accurate prediction of PSI in Martian (~650 Pa) and Lunar (vacuum) ambient environments. In addition to the PSC Element, the PSI Project also contains a companion Ground Testing Element for development of focused datasets for validation of predictive capability as well as a Flight-focused Instrumentation Element. This paper describes the activities and accomplishments in the past year for the Prediction of Plume Flow in low pressure environments component of the PSI Project. While the Loci/Chem Computational fluid dynamics (CFD) application has been validated and used extensively for simulating launch environments in atmospheric conditions, use of this tool for simulating supersonic plumes at Mars-like ambient pressure requires further validation. CFD simulations of underexpanded jets have been performed using Loci/Chem for Mars-like conditions to predict several metrics for steady laminar, turbulent, and impinging plumes. The CFD results are compared with an experimental data set for low Reynolds number plumes at these conditions in order to evaluate the current capability of the Loci/Chem tool for these types of environments. The CFD validation results to date show reasonable agreement with the experimental data across all of the metrics of interest for the configurations considered. The Loci/Chem-Boltzmann CFD application is a hybrid continuum/rarefied flow solver which extends modeling capabilities to very low pressure environments such as those on the Moon. The Loci/Chem-Boltzmann solver uses a gradient-based continuum breakdown criterion to restrict solution of the computationally expensive Boltzmann equation to only a subset of the domain, while using the Navier-Stokes equations elsewhere. This CFD application is under active development, and current efforts toward establishing production ready capability for evaluating Lunar plume surface interactions are well under way. Initial simulations of an Apollo LEM indicate that several regions of the flow require solving the Boltzmann equations due to extreme rarefaction. Early simulations are promising, indicating reasonable overall computational time for a full 3D human scale lander simulation.

Thomas Shurtz↗

Computational Methods for Modeling Electrospray Microdroplet Chemistry for Improved Quantitative Mass Spectrometry

This project aimed at enhancing the quantitative analysis capabilities of electrospray ionization mass spectrometry (ESI-MS) by developing advanced computational methods. The primary focus was to integrate continuum and molecular dynamics simulations to study the behavior of microdroplets in the ESI process, from formation to evaporation. Through this research, we sought to bridge significant length and time scales to provide a comprehensive understanding of how analyte concentrations evolve from bulk solutions into gas-phase ions. This understanding is crucial for addressing challenges such as ionization efficiency, solvent effects, and ion suppression, which currently limit the accuracy of quantitative ESI-MS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Software for continuum modeling of controls-structures interactions

It is clear that computer software is needed to assist in the generation of the equations of motion for complex, flexible spacecraft. Daniel Poelaert of ESTEC has developed the software DISTEL with which he has modeled the structural dynamics for different satellites. He is interested in expanding the capabilities of DISTEL to include structural damping and control systems. Unfortunately, the software has not been released. The author has developed similar software, PDEMOD, which has been used to model the Spacecraft control Laboratory Experiment (SCOLE), the Solar Array Flight Experiment (SAFE), the Mini-MAST truss, and the LACE satellite. PDEMOD has been used also for optimal parameter estimation and integrated control-structures design. PDEMOD is also being extended to include structural damping and control systems which are imbedded into the same equations for the structural dynamics. This paper will address the formulation of the equations for the structural dynamics of spacecraft structures which are constructed of a 3-dimensional arrangement of rigid bodies and flexible beam elements. Control system dynamics are imbedded into the same equations so that model order reduction approximations are not necessary. The input data consists of the physical data of the elements and the topological information describing how the elements are connected. PDEMOD accomplishes the following: (1) automatically assembles the equations of motion for the entire structural model; (2) calculates the modal frequencies; (3) calculates the mode shapes; (4) generates perspective views of the mode shapes; and (5) forms selected transfer functions. The software PDEMOD continues to be developed to provide additional features to assist in analyzing and synthesizing control and structural systems for flexible spacecraft.

Taylor, Lawrence W., Jr.↗

High-Fidelity Accelerated Design of High-performance Electrochemical Systems

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials will be critical, but their development currently relies heavily on human-time-intensive experimental trial and error and computationally expensive first-principles, meso-scale and continuum simulations. To accelerate this process, our team has developed the AutoMat platform. AutoMat can accelerate development of new electrochemical materials along two avenues: first, automated input generation and management of simulations at multiple lengthscales as well as “handoff” of outputs from one lengthscale as inputs to the next; and second, replacement of the most computationally intensive simulation processes with machine-learned surrogate models. The crux of our team’s effort was not “reinventing the wheel” by developing entirely new techniques, but rather building a “superhighway” that allows existing state-of-the-art techniques to run faster and more smoothly than before. AutoMat can utilize tools spanning from first-principles quantum chemistry computations to automated robotic experimentation, and is driven by design space search techniques to reduce the number of iterations through the full simulation loop by rapidly targeting promising regions of design spaces such as single-atom alloy catalysts or blends of liquid electrolytes.

25 ENERGY STORAGE↗

Quark and Gluon Momentum Fractions in the Pion and in the Kaon

We present the full decomposition of the momentum fraction carried by quarks and gluons in the pion and the kaon. We employ three gauge ensembles generated with N f = 2 + 1 + 1 Wilson twisted-mass clover-improved fermions at the physical quark masses. For both mesons we perform a continuum extrapolation directly at the physical pion mass, which allows us to determine for the first time the momentum decomposition at the physical point. We find that the total momentum fraction carried by quarks is 0.575(79) and 0.683(50) and by gluons 0.402(53) and 0.422(67) in the pion and in the kaon, respectively, in the MS ¯ scheme and at the renormalization scale of 2 GeV. Having computed both the quark and gluon contributions in the continuum limit, we find that the momentum sum is 0.984(89) for the pion and 1.13(11) for the kaon, verifying the momentum sum rule. Published by the American Physical Society 2025

Alexandrou, Constantia↗

Modeling Single-Crystal Battery Materials: From Fundamental Understanding to Performance Evaluation

The performance of rechargeable batteries is fundamentally influenced by the physicochemical properties and microstructural features of their key material components. Recent experimental advancements have highlighted the potential of single-crystal (SC) morphologies to address inherent limitations of polycrystalline (PC) electrodes and solid-state electrolytes, offering tunable charge transport kinetics and improved cell cycling performance. Here, this review examines how state-of-the-art computational modeling, from atomistic and mesoscale to continuum-level approaches, including machine learning methodologies, has been utilized to investigate the critical factors governing the electrochemical behavior of SC battery materials. We explore how predictive modeling can elucidate the processing–structure–property–performance relationships of SC cathodes, anodes, and solid-state electrolytes, with a focus on unique SC characteristics such as crystallographic anisotropy, size effects, and facet-dependent properties. Additionally, we identify limitations in commonly used modeling techniques and discuss strategies to address these challenges. By integrating high-fidelity simulations with experimental insights, this review aims to outline a clear path for the rational design and optimization of SC battery components, paving the way for accelerated advancements in energy storage technologies.

Materials science↗

Parameterized anomalous transport model for current-carrying collisionless plasmas in pulsed power inertial confinement fusion

Current delivery in pulsed power inertial confinement fusion is influenced by collisionless current-carrying microturbulent plasmas, which are sourced from electrode surfaces. In this setting, the lower hybrid drift instability—triggered by plasma acceleration—is a leading candidate driver of difficult-to-predict momentum and energy transport. To characterize the nonlinear state of the microturbulent plasma, a parameterized anomalous transport model is developed for the instability, with analytic formulas for anomalous collision frequency, resistivity, and species heating rates. The formulas are expressed in terms of linear-theory variables and four dimensionless parameters that characterize the macroscopic plasma state. The model is built on linear theory analysis, power law analysis, and quasilinear theory analysis, and is validated using a series of nonlinear continuum kinetic Vlasov–Poisson simulations. The theoretical and computational investigation demonstrates that the anomalous collision frequency associated with the instability can be reliably approximated, within about a factor of five or better, by the unscaled linear theory growth rate of the fastest-growing wavenumber mode. This finding enables efficient calculation of anomalous resistivity and species heating rates over a wide range of plasma conditions, resulting in improved predictive capabilities.

Complex functions↗

Effects of emitting surfaces and trapped ions on the sheath physics and current flow in multidimensional plasma systems

Recent one-dimensional simulations of planar sheaths with strong electron emission have shown that trapping of charge-exchange ions causes transitions from space-charge limited (SCL) to inverse sheaths. However, multidimensional emitting sheath phenomena with collisions remained unexplored, due in part to high computational cost. As such, we developed a novel continuum kinetic code to study the sheath physics, current flow and potential distributions in two-dimensional unmagnetized configurations with emitting surfaces. For small negatively biased thermionic cathodes in a plasma, the cathode sheath can exist in an equilibrium SCL state. The SCL sheath carries an immense density of trapped ions, neutralized by thermoelectrons, within the potential well of the virtual cathode. For further increases of emitted flux, the trapped ion cloud expands in space. The trapped ion space charge causes an increase of thermionic current far beyond the saturation limit predicted by conventional collisionless SCL sheath models without ion trapping. For sufficiently strong emission, the trapped ion cloud consumes the entire 2D plasma domain, forming a mode with globally confined ions and an inverse sheath at the cathode. In situations where the emitted flux is fixed and the bias is swept (e.g. emissive probe), the trapped ions cause a large thermionic current to escape for all biases below the plasma potential. Strong suppression of the thermionic emission, required for the probe to float, only occurs when the probe is above the plasma potential.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Reentry heating and flow fields for Space Shuttle Orbiter at high angle of attack.

Rarefied flow fields and heating rates are calculated by a Monte Carlo direct simulation technique for several shuttle orbiter configurations at angles of attack between 40 and 60 deg. Continuum inviscid flow fields are determined by 2-D unsteady and 3-D steady finite-difference/artificial viscosity techniques used in combination with a 2-D shock layer analysis method. Continuum viscous flow fields and heating rates are computed by a boundary-layer integral matrix technique and an aerodynamic heating method.

Rochelle, W. C.↗

Further results on cooling mechanisms for soft X-ray flares

Analysis of data from the soft X-ray proportional counter spectrometer on OSO-4 has been continued along the lines of earlier work. It was noticed that the time profiles of X-ray counts from the OSO-4 instrument's 1 to 3 Angstrom detectors for two events showed a very rapid initial decay after maximum, followed by a much more slowly falling section. At least in the case of the larger of the two events, the change of slope seems quite definitely to be discontinuous. Temperatures and emission measures for both flares have been derived, by fitting an emission function to eight-channel count histograms which form the output of the 1 to 3 Angstrom detectors, analyzed into eight energy intervals by pulse-height analysis. The computer program is described. It employs temperature and continuum emission measures in the Culhane-Acton formula and the flux in the 6.7 KeV iron-line feature as free parameters, adjusting them by small amounts in successive iterations until the original historgram is approximately reproduced. A chi-squared is used to examine the agreement between histograms and terminates the iteration accordingly. Account is taken of the proportional counters' energy resolution in the fitting process.

Craig, I. J. D.↗

Design sensitivity analysis and optimization tool (DSO) for sizing design applications

The DSO tool, a structural design software system that provides the designer with a graphics-based menu-driven design environment to perform easy design optimization for general applications, is presented. Three design stages, preprocessing, design sensitivity analysis, and postprocessing, are implemented in the DSO to allow the designer to carry out the design process systematically. A framework, including data base, user interface, foundation class, and remote module, has been designed and implemented to facilitate software development for the DSO. A number of dedicated commercial software/packages have been integrated in the DSO to support the design procedures. Instead of parameterizing an FEM, design parameters are defined on a geometric model associated with physical quantities, and the continuum design sensitivity analysis theory is implemented to compute design sensitivity coefficients using postprocessing data from the analysis codes. A tracked vehicle road wheel is given as a sizing design application to demonstrate the DSO's easy and convenient design optimization process.

Chang, Kuang-Hua↗

Cosmic Metal Production and the Contribution of QSO Absorption Systems to the Ionizing Background

The recent discovery by Cowie et al. (1995) and Tytler et al. (1995) of metals in the Ly alpha clouds shows that the intergalactic medium (IGM) at high redshift is contaminated by the products of stars and suggests that ionizing photons from massive star formation may be a significant contributor to the UV background radiation at early epochs. We assess the validity of the stellar photoionization hypothesis. Based on recent computations of metal yields and 0-star Lyman continuum (Lyc) fluxes, we find that 0.2 percent of the rest-mass energy of the metals produced is radiated as Lyc. By modeling the transfer of ionizing radiation through the IGM and the rate of chemical enrichment, we demonstrate that the background intensity of photons at 1 ryd that accompanies the production of metals in the Ly alpha forest clouds may be significant, approaching 0.5 x 10(exp -21) ergs cm squared s(-1) Hz(-1) sr(-1) at z approximately equals 3 if the Lyc escape fraction is greater than of equal to 0.25. Together with quasars, massive stars could then, in principle, provide the hydrogen and helium Lyc photons required to ionize the universe at high redshifts. We propose that observations of the He2 Gunn-Peterson effect and of the metal ionization states of the Ly alpha forest and Lyman-limit absorbers should show the signature of a stellar spectrum. We also note that the stellar photoionization model fails if a large fraction of the UV radiation emitted from stars cannot escape into the IGM, as suggested by the recent Hopkins Ultraviolet Telescope observations by Leitherer et al. (1995) of low-redshift starburst galaxies, or if most of the metals observed at z is approximately 3 were produced at much earlier epochs.

Madau, Piero↗

Estimating Drag and Heating Coefficients for Hollow Reentry Objects in Transitional Flow Using DSMC

In NASA’s Object Reentry Survival Analysis Tool (ORSAT), aerodynamic drag and aerothermal heating coefficients are computed for each of the free-molecular, continuum, and transitional flow regimes using analytical and semi-analytical methods. These methods are typically limited to convex, blunt objects (such as spheres) and are applied to other objects such as boxes and cylinders using multiplicative “shape factors” to account for the different behavior. Previous literature has analyzed the aerodynamic and aerothermodynamic properties of flow around sharp-edged objects like boxes and cylinders in transitional flow, though only those objects with solid external boundaries. However, many reentry objects we have encountered in real spacecraft have been hollow (i.e., with the potential to allow flow through them). We present here preliminary results from analyses performed using the NASA Direct Simulation Monte Carlo (DSMC) Analysis Code (DAC) on hollow cylinders and boxes (with varying wall thickness-diameter ratio).

Marichalar, Jeremiah J.↗