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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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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Thermostructural Testing of PICA-D for NASA Planetary Science Missions

Phenolic Impregnated Carbon Ablator–Domestic (PICA‑D) has been selected as the heatshield thermal protection system (TPS) material for two upcoming NASA planetary science missions: the Dragonfly mission to Titan and the Mars Sample Retrieval Lander (SRL). Early testing revealed differences between PICA‑D and heritage PICA, particularly in in‑plane (IP) tensile stiffness and thermal expansion. Thermostructural analyses using Finite Element Method (FEM) tools subsequently predicted the potential for IP compressive failure in the near‑surface layers of PICA‑D under both Dragonfly and SRL flight environments. Over the past three years, the Dragonfly and SRL teams have carried out an extensive thermostructural qualification campaign to address these concerns and validate PICA‑D for flight. This effort began with a comprehensive mechanical property characterization program at Kratos test laboratories, which significantly improved understanding of PICA‑D mechanical behavior and increased the fidelity of FEM predictions. The teams also conducted six large‑scale test entries at the National Solar Thermal Test Facility (NSTTF) solar tower, exposing PICA‑D articles—including gap fillers and representative design features or flaws—to combined thermal and mechanical loads. The talk will summarize key findings from these mechanical and thermostructural test campaigns and present the current status of PICA‑D qualification for NASA’s planetary science missions.

TPS↗
DOE OSTI2024

Actuating Liquid Crystals Rapidly and Reversibly by Using Chemical Catalysis

Abstract Microtubules and catalytic motor proteins underlie the microscale actuation of living materials, and they have been used in reconstituted systems to harness chemical energy to drive new states of organization of soft matter (e.g., liquid crystals (LCs)). Such materials, however, are fragile and challenging to translate to technological contexts. Rapid (sub‐second) and reversible changes in the orientations of LCs at room temperature using reactions between gaseous hydrogen and oxygen that are catalyzed by Pd/Au surfaces are reported. Surface chemical analysis and computational chemistry studies confirm that dissociative adsorption of H 2 on the Pd/Au films reduces preadsorbed O and generates 1 ML of adsorbed H, driving nitrile‐containing LCs from a perpendicular to a planar orientation. Subsequent exposure to O 2 leads to oxidation of the adsorbed H, reformation of adsorbed O on the Pd/Au surface, and a return of the LC to its initial orientation. The roles of surface composition and reaction kinetics in determining the LC dynamics are described along with a proof‐of‐concept demonstration of microactuation of beads. These results provide fresh ideas for utilizing chemical energy and catalysis to reversibly actuate functional LCs on the microscale.

Chemistry↗
DOE OSTI2024

Active Learning for Rapid Targeted Synthesis of Compositionally Complex Alloys

The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced human operator does significantly better than a novice but still struggles to consistently achieve precision when synthesis parameters are coupled. The time to optimize synthesis becomes a barrier to exploring scientifically and technologically exciting compositionally complex materials. This investigation demonstrates an active learning (AL) approach for optimizing physical vapor deposition synthesis of thin-film alloys with up to five principal elements. We compared AL-based on Gaussian process (GP) and random forest (RF) models. The best performing models were able to discover synthesis parameters for a target quinary alloy in 14 iterations. We also demonstrate the capability of these models to be used in transfer learning tasks. RF and GP models trained on lower dimensional systems (i.e., ternary, quarternary) show an immediate improvement in prediction accuracy compared to models trained only on quinary samples. Furthermore, samples that only share a few elements in common with the target composition can be used for model pre-training. We believe that such AL approaches can be widely adapted to significantly accelerate the exploration of compositionally complex materials.

Chemistry↗
DOE OSTI2026

The Reaction of Atomic Hydrogen with an Imine: Direct Kinetic Measurements and Computational Studies

Imines are of interest in the combustion modeling of nitrogen-based fuels such as ammonia, as intermediates in atmospheric oxidation of amines, and may offer a new class of environmentally benign substitutes for perhalogenated reagents. Elementary gas-phase rate constants for the consumption of H atoms by 1,1,1,3,3,3-hexafluoro-2-propanimine were measured over 294–736 K using the laser flash photolysis/atomic resonance fluorescence technique. The results are summarized as 3.0 × 10 –11 exp(−14.5 kJ mol –1 /RT) cm 3 molecule –1 s –1 with a confidence interval of ±13%. These are the first temperature-dependent kinetic experiments on an imine of the form R 2 C═NH and thereby provide the only validation of transition-state modeling for such systems. Several pathways are feasible; comparison of theory and experiment suggests the dominant channel is addition of H atoms to the nitrogen atom. On this basis, the observations are rationalized quantitatively. Computations also yield the thermochemistry of (CF 3 ) 2 CNH, with Δ f H 298 = −1232 kJ mol –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Suppression of Marangoni Convection in Float Zones

The basic purpose of this program is to demonstrate by means of an Earth-based 1-g experiment that the undesirable Marangoni (surface tension) convection can be suppressed or significantly reduced by means of gas jets directed tangentially to the free surface of the liquid in a float zone. These jets will establish the tangential shear stress field over the surface which must be adjusted to equal the counter-stress resultant of the Marangoni shear stress which causes the convection. For proposed materials processing in space (o-g), particularly of important, highly reactive semiconductor materials, e.g., silicon, microgravity will virtually eliminate the unwanted thermal-buoyancy convection in the liquid silicon, but will have no effect in reducing the Marangoni convection. Unless this can be sufficiently suppressed by other means, there may be no significant advantages to the proposed space processing of reactive semiconductors. Although some inert gas such as argon must be used for the corrosive liquid silicon, the Earth-based experiment uses air jets and various transparent oils, since the basic principle involved is the same. The first float zone is enclosed in a very small rectangular box with a quasi-planar free surface. Stable Marangoni convection has been achieved and velocities measured photographically. The air jet system with variable velocity and temperature is under construction. Three independent parameters must be optimized to attain maximum suppression: the gas velocity, angle of attack, and gas temperature.

Robert F Dressler↗
NASA NTRSDate not supplied

Strong Thermoset Regolith UV-Curable Composite Technology (STRUCT) Overview

Future lunar surface missions require construction materials that can be manufactured in situ using lo-cal resources while operating under extreme environmental conditions. Many Lunar material demands can be solved solely with regolith by compacting or sintering. And yet past Lunar missions rely on polymeric materials, and sustained Lunar missions must reduce Earth-supplied polymers dependence. Dual-cure (Ultraviolet (UV) and thermal) polymer-regolith composites offer a promising pathway by leveraging solar UV radiation, moderate thermal in-put, and regolith. Mission mass limits, power availability and energy constraints on the lunar surface further motivate low-energy processing and curing strategies for surface construction materials. The Strong Thermoset Regolith UV-Curable Composite Technology (STRUCT) project has successfully synthesized and demonstrated dual-cure photopolymer resins derivable from in-situ resources [3]. Morphological, thermal, and mechanical characterization show that the newly formulated UV curable resin systems integrates well with lunar regolith simulants. Processing and chemistry changes, and computational analysis advanced the composite design. X-ray CT scanned and computational analysis demonstrate that resin, regolith and additives are well incorporated. The large fraction of regolith, 95% by mass, large char yield (82% mass), low thermal conductivity (0.26 W/m/K), confirm this material as a promising high-performance thermal and structural material.

thermal conductivity↗
NASA NTRS1985

A Comparison of Doppler Lidar Wind Sensors for Earth-Orbit Global Measurement Applications

Now, there are four Doppler lidar configurations which are being promoted for the measurement of tropospheric winds: (1) the coherent CO2 Lidar, operating in the 9 micrometer region using a pulsed, atmospheric pressure CO2 gas discharge laser transmitter, and heterodyne detection; (2) the coherent Neodymium doped YAG or Glass Lidar, operating at 1.06 micrometers, using flashlamp or diode laser optical pumping of the solid state laser medium, and heterodyne detection; (3) the Neodymium doped YAG/Glass Lidar, operating at the doubled frequency (at 530 nm wavelength), again using flashlamp or diode laser pumping of the laser transmitter, and using a high resolution tandem Fabry-Perot filter and direct detection; and (4) the Raman shifted Xenon Chloride Lidar, operating at 350 nm wavelength, using a pulsed, atmospheric pressure XeCl gas discharge laser transmitter at 308 nm, Raman shifted in a high pressure hydrogen cell to 350 nm in order to avoid strong stratospheric ozone absorption, also using a high resolution tandem Fabry-Perot filter and direct detection. Comparisons of these four systems can include many factors and tradeoffs. The major portion of this comparison is devoted to efficiency. Efficiency comparisons are made by estimating the number of transmitted photons required for a single pulse wind velocity estimate of + or - 1 m/s accuracy in the middle troposphere, from an altitude of 800 km, which is assured to be reasonable for a polar orbiting platform.

Robert T Menzies↗
NASA NTRS1993

Development of global/chemistry model for jet-fuel thermal stability based on observations from static and flowing experiments

Two global-chemistry models for oxidative deposition of jet fuels are evaluated by integrating them into a Computational Fluid Dynamics with Chemistry (CFDC) code. A previously developed two-step global-chemistry model was found to be insufficient to describe the thermal-oxidation and -deposition rates associated with a Jet-A fuel. A new global-chemistry model has been developed systematically based on observations from flowing and static experiments. The global-autoxidation reaction is modified such that the reaction rate becomes zeroth-order with respect to the dissolved oxygen concentration. The generation of deposit-forming precursor is coupled with the autoxidation reaction by introducing a radical species ROO. A formulation for the sticking probability has also been developed. Deposition profiles are well represented by this new model under a variety of temperature and flow conditions. The model correctly predicts the changes in magnitude and spatial location of the deposition peak due to changes in flow. The CFDC model, which is designed for flowing systems, has been extended to static experiments. The model incorporates a non-depleting species F(sub s) representing all non-oxygen compounds responsible for deposition. Static experiments were found to provide a useful and inexpensive method for estimating the concentration of F(sub s) in the fuel.

V. R. Katta↗
DOE OSTI2026

Associative polymers with controlled sticker placement: How reversible bond distribution and density govern polymer dynamics

Associative polymers with precisely arranged stickers offer opportunities to program material properties with molecular precision. Yet, it remains unclear how the placement and fraction of stickers dictate structure, dynamics, and macroscopic properties. By developing a model unentangled polymer system with hydrogen-bonding stickers, we show that randomly distributed stickers neither form clusters nor change flow properties, whereas stickers placed at chain ends drive nanocluster formation even at low concentrations. Adding more end stickers produces a rubbery plateau spanning eight decades in frequency with two distinct relaxation timescales, in contrast to the single plateau predicted by the classic sticky Rouse model. These results demonstrate that sticker distribution dictates whether associative polymers undergo nanocluster formation or microphase separation, while substantial alterations in dynamics and viscoelasticity require both sticker aggregation and thermomechanical stability of associated domains. Our findings resolve a longstanding debate on associative polymer dynamics and provide molecular design rules for programmable soft materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy↗
NASA NTRSDate not supplied

High-Fidelity Modeling Approach for Coupling Thermal, Fluid, and Neutronic Analysis in an NTP Engine

Nuclear thermal propulsion (NTP), with its increased efficiency compared to traditional rocket engines, is a potentially enabling technology for space missions of higher complexity, such as delivering heavy machinery or crew to the moon or other planets. Thus, exploring modeling approaches that can effectively couple the thermal, fluid, and neutronic behaviors of NTP reactors is essential to mitigate cost and schedule challenges with hardware development. This paper details one such approach which utilizes Cardinal to unify reactor physics analysis performed using OpenMC, heat transfer analysis performed using the MOOSE framework, and thermal hydraulic analysis performed using the MOOSE Thermal Hydraulic Module. This approach is demonstrated with a proof of concept that focuses on a legacy reactor geometry from the historic NERVA program. This preliminary model found an overprediction in, when compared to the reference data, axial power peaking and the temperatures of both solids and fluids by roughly 20%. It is clear, however, that the model conserved a number of broad trends, and a few model refinements should reduce the observed error. This approach has definite merit and should enable the production of informative results for more modern NTP systems. This work is a first step in creating a transient reactor model that can be updated across a sequence of time steps based on continually fluctuating, time-dependent boundary conditions.

Nuclear Thermal Propulsion↗
NASA NTRSDate not supplied

The Use of Immersion Rigs for High Temperature Hydrogen Exposure Testing Within the Nuclear Thermal Rocket Element Environmental Simulator (NTREES): NTREES-5 Hydrogen Heat Exchanger (N5HHX-01)

The Nuclear Thermal Rocket Element Environmental Simulator (NTREES) facility at NASA’s Marshall Space Flight Center (MSFC) subjects materials and components typically found on nuclear thermal propulsion (NTP) systems to non-nuclear simulations of prototypic NTP reactor thermohydraulic environments. With 1.2 MW of inductive power available, the currently employed methods to simulate nuclear heating in NTREES consist of 1) inductively heating a test specimen, which typically cannot be performed on ceramic materials, or 2) heating gas that envelops the test specimen. The latter of these has provided a basis for developing so-called “immersion rigs” to be used in NTREES. Furthermore, immersion rigs are especially useful in the case of smaller, technically challenging test specimens. One such device, the “NTREES-5 Hydrogen Heat Exchanger” (N5HHX-01), designed and deployed to test small material coupons to ~0.5 g/s of 2800 K, 500 psi Hydrogen, is discussed herein. To achieve this desired delivery temperature level, the most suitable material for the N5HHX’s construction was pure tungsten, which imposed budgetary and manufacturing challenges. Also discussed in this paper is the design of the N5HHX rig’s sample container, which became the first iteration of improving NTREES small material coupon test operations by permitting rapid changeout of different material samples.

Reactor Testing↗
DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗
DOE OSTI2025

Glauber’s Salt Composites for HVAC Applications: A Study on the Use of the T-History Method with a Modified Data Evaluation Methodology

Phase change materials (PCMs) can be utilized in buildings for peak load shifting in air conditioning systems, and the use of salt hydrate-based PCMs can reduce the cost of thermal energy storage devices. Glauber’s salt is an economical salt hydrate PCM with a melting point of around 32 °C. However, the desired melting range typically falls between 18 and 22 °C for building air conditioning applications. Although many researchers have characterized Glauber’s salt and its composites with modified melting points, enthalpy–temperature curves for composites of Glauber’s salt and NaCl are unavailable. In this study, we report the melting and solidification enthalpy–temperature curves for two different composites of Glauber’s salt and NaCl with a melting point of 21 °C obtained by the T-history method. Both composites contain NaCl to suppress the melting point, borax to reduce supercooling, and sodium polyacrylate as a thickener to enhance cyclic stability. The first composite with 12 wt.% NaCl demonstrated 139 kJ·kg−1 of latent heat of fusion, and the second composite with 9 wt.% NaCl demonstrated 171 kJ·kg−1. Both the composites have high volumetric energy densities compared to their organic counterparts with similar melting points.

Chemistry↗
DOE OSTI2025

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2026

Interactions Between Climate Policy and Technology-influenced Travel Behavior: Mitigating Induced Demand from CACC

Advances in vehicle technology have influenced the development of automated vehicle systems, where vehicles that do not require human intervention are already deployed in the roadway networks. While these advances are proved to increase roadway safety and highway capacity, more research is needed to understand the long-term and regional-level impacts on mobility, land use, energy consumption, and emissions. This study proposes a multi-model approach to analyze the effect of vehicle automation and deep decarbonization policies over a period from 2020 to 2040 in Austin, Texas. We use the Global Change Analysis Model (GCAM) to develop internally the scenarios that are then passed to the SMART Mobility modeling workflow, a large-scale simulation framework combining the POLARIS activity-based travel demand model and mesoscopic traffic simulator with the Autonomie vehicle energy consumption model and the UrbanSim land use simulator. Results suggest that the introduction of vehicles with advanced automation could increase fuel consumption when no decarbonization policies are implemented. Also, advances in vehicle technology research and development could lead to a decline in energy use in the long-term. Energy pricing and vehicle electrification incentives could help reduce the impact of vehicle automation. Finally, our analysis indicates the relevance of introducing land use processes in longterm vehicle automation studies.

land use↗
NASA NTRS2025

Lyotropic Liquid Crystalline Phase Behavior of Boron Nitride Nanotube Aqueous Dispersions

Boron nitride nanotubes (BNNTs) are gaining significant interest due to their outstanding mechanical and thermal properties, as well as their potential to serve as a model nanorod system. Processing BNNT liquid crystalline (LC) dispersions enables precise control over BNNT orientation in macroscopic assemblies, while their low absorption in the visible spectrum facilitates studying LCs at exceptionally high concentrations. Here, we investigate the behavior of BNNTs in aqueous solutions stabilized by the surfactant sodium deoxycholate (SDC), examining the effect of BNNT purity and BNNT−SDC concentrations on lyotropic LC formation. We disperse up to 15wt% BNNT in SDC solutions and use polarized light microscopy to detail the transition from an isotropic state to a biphasic regime, where isotropic and nematic domains coexist due to phase separation, to a single fully nematic phase. Cryogenic electron microscopy provides direct evidence of BNNT alignment within nematic domains. Our results show that enhanced depletion-induced attractions, driven by increased surfactant concentration, lower the threshold concentration of BNNT required to form nematic domains. In contrast, low surfactant concentrations relative to BNNT result in insufficiently coated nanotube surfaces, leading to poor dispersions and BNNT aggregation. Additionally, we fabricate well-aligned BNNT films from aqueous LC dispersions. Our findings advance the understanding of BNNT LCs, offering insight into controlling their orientation and highlighting their potential for high-performance materials.

Joe Khoury↗
DOE OSTI2026

Final Technical Report: Transport of Complex Mixtures in Ion-Containing Polymer Membranes

Permselective ion-containing membranes are an integral component for many applications from water treatment, fuel cells, and solar fuels devices where the selective transport of molecules and ions is desired. In solar fuels devices, ion-containing polymer membranes are responsible for permitting selective transport of ions between electrodes to maintain overall charge neutrality yet limit transport of reaction products produced at the electrodes. While the transport of single solutes through such membranes has been fairly well described, binary and multicomponent transport is poorly understood due to the myriad of interactions that occur in these systems (i.e. between co-permeants and between permeants and the membrane). Solar fuels devices are just one example of an application where understanding the transport of multiple simultaneous species is critically important to improving device performance as product crossover leads to reductions in overall device performance. The objectives of this research was to improve our understanding of the complex array of factors that influence transport behavior of multiple solutes within ion-containing polymer membranes. This experimental project addressed the lack of fundamental understanding of multicomponent transport behavior by synthesizing ion exchange membranes with varied incorporation of comonomers (ionic and neutral moieties) to investigate fundamental relationships between membrane structure, membrane physiochemical properties, and transport behavior of solutes and complex solute mixtures through dense, hydrated membranes.

25 ENERGY STORAGE↗