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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
DOE OSTI2026

Surrogate modeling of Monte Carlo radiation transport with convolutional neural networks for shielding optimization

Here, we present a machine learning (ML)-based surrogate model using convolutional neural networks (CNN) designed to emulate the attenuation of neutron fields as they pass through various shielding materials. This model can compute the outgoing neutron flux almost instantaneously and achieves reasonable accuracy compared to traditional Monte Carlo (MC)-based codes, which are computationally intensive. This emulator alleviates the complexity of neutron radiation transport through shielding materials by reducing the dimensionality and enables shielding optimization for a known radiation environment. This optimization process, which would have taken an unrealistic timeline due to several complex radiation transport simulations, can now be achieved in minutes, thus increasing computational capabilities in radiation shielding assessment. We demonstrate the applications of this emulator in computing effective dose rates and optimizing shielding solutions for a heavy-ion accelerator facility, such as the Facility for Rare Isotope Beams, where secondary neutrons produced via beam interactions dominate the radiation environment.

accelerator shielding↗
NASA NTRS1990

Impact of End Effector Technology on Telemanipulation Performance

Generic requirements for end effector design are briefly summarized as derived from generic functional and operational requirements. Included is a brief summary of terms and definitions related to end effector technology. The second part contains a brief overview of end effector technology work as JPL during the past ten years, with emphasis on the evolution of new mechanical, sensing and control capabilities of end effectors. The third and major part is devoted to the description of current end effector technology. The ongoing work addresses mechanical, sensing and control details with emphasis on mechanical ruggedness, increased resolution in sensing, and close electronic and control integration with overall telemanipulator control system.

A K Bejczy↗
NASA NTRS1993

Laser Welding Dissimilar Reflective Alloys

This project, jointly sponsored by Rocketdyne and CSTAR, involves the development of laser joining of materials which have heretofore been impractical to bond. Of particular interest are joints between stainless steel and copper and also aluminum 6061 to aluminum 2219. CSTAR has a unique opportunity in this area since both the process and development and diagnostics are of interest to industry. Initial results using the pulse tailored laser welding technique developed in CLA for joining crack sensitive materials have proven promising for the aluminum joints based upon metallurgical and electronic microprobe analysis. A declaration of success requires additional mechanical testing. A CW technique has been applied to the stainless-copper joining with some preliminary success. These joints are of significant interest for aeronautics and rocket propulsion applications and the project is expected to continue.

M H Mccay↗
DOE OSTI2026

Nuclear–Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime

Hydrogen transfer is a critical component of many chemical and biological processes. The ratio of rate constants for hydrogen and deuterium transfer defines the H/D kinetic isotope effect (KIE), which is a powerful tool for elucidating hydrogen transfer mechanisms. Interpretation of experimental H/D KIEs relies on accurate and affordable computational methods. However, due to their light mass, hydrogen and deuterium can undergo tunneling, which is challenging to describe in multidimensional molecular systems. Herein, we introduce the nuclear–electronic orbital general rate theory (NEO-GRT), which enables the efficient prediction of H/D KIEs based on full-dimensional molecular quantum chemistry calculations. The NEO-GRT approach describes the hydrogen transfer rate constant with a general expression that spans the vibrationally adiabatic and nonadiabatic hydrogen tunneling regimes. The input quantities are computed using NEO density functional theory, which treats the transferring hydrogen or deuterium nucleus quantum mechanically on the same level as the electrons. We investigate two intramolecular proton transfer reactions in organic molecules at temperatures down to 50 K to evaluate the performance of NEO-GRT by comparison to transition state theory and ring-polymer instanton theory. The KIEs computed with NEO-GRT agree with those calculated using ring-polymer instanton theory for the full-dimensional molecular systems at the same level of electronic structure theory. This agreement indicates that NEO-GRT captures the deep hydrogen tunneling effects, in contrast to transition state theory, which neglects such effects. Given its relatively low computational cost, NEO-GRT is a promising approach for predicting H/D KIEs in large organic and organometallic systems.

Hydrogen↗
NASA NTRS2026

Characterizing the subglacial environment of lower Thwaites Glacier using radar modeling

Understanding the spatial heterogeneity beneath Thwaites Glacier, West Antarctica, is vital to projecting its impact on future sea levels. Radar-echo sounding (RES) is commonly used to infer subglacial conditions, but these data can be challenging to interpret. We assess basal heterogeneity across Thwaites Glacier by comparing RES returns to a radar backscattering simulator for over 400 km of RES data. The modeled variations in bed returned power exhibited a strong correlation with actual RES data in 40% of our simulated flight segments, which we consider evidence for a relatively homogeneous glacier bed. Other sites (40%) demonstrated improved fit quality when hydrology or substrate transitions were introduced in the bed material model. The remaining simulated segments (20%) were diagnosed as having more complex basal heterogeneity. The spatial distribution of complex heterogeneity appears to coincide with asymmetric patterns in the RES specularity content, which has been interpreted in previous studies as a signature for channelized hydrology. Conversely, the homogeneous substrate locations coincide with areas of fast-moving ice in western Thwaites. Our simulation method can isolate power variations induced by material heterogeneity vs topography, which is an important limitation of existing RES analysis methods.

Antarctic glaciology↗
NASA NTRS2013

Colors of Jupiter's large anticyclones and the interaction of a Tropical Red Oval with the Great Red Spot in 2008

The nature and mechanisms producing the chromophore agents that provide color to the upper clouds and hazes of the atmospheres of the giant planets are largely unknown. In recent times, the changes in red coloration that have occurred in large- and medium-scale Jovian anticyclones have been particularly interesting. In late June and early July 2008, a particularly color-intense red tropical oval interacted with the Great Red Spot (GRS) leading to the destruction of the red tropical oval and cloud dispersion. We present a detailed study of the tropical vortices, usually white but sometimes red, and a characterization of their color spectral signatures and dynamics. From the spectral reflectivity in methane bands we study their vertical cloud structure compared to that of the GRS and BA. Using two spectral indices we found a near-correlation between anticyclones cloud top altitudes and red color. We present detailed observations of the interaction of the red oval with the GRS and model simulations of the phenomena that allow us to constrain the relative vertical extent of the vortices. We conclude that the vertical cloud structure, vertical extent and dynamics of Jovian anticyclones are not the causes of their coloration. We propose that the red chromophore forms when background material (a compound or particles) is entrained by the vortex, transforming into red once inside the vortex due to internal conditions, exposure to ultraviolet radiation or to the mixing of two chemical compounds that react inside the vortex, confined by a potential vorticity ring barrier.

red color↗
DOE OSTI2025

AUTOIGNITION DELAY TIMES FOR REFORMATE GAS MIXTURES FROM METHANE GAS ENGINES

Methane slip is a prominent issue in natural gas reciprocating engines that are used in transportation and marine applications. The incomplete combustion that results in methane slip can be resolved with the introduction of hydrogen within the combustion mixture to improve methane oxidation and further enable combustion within the engine crevices where methane has previously remained unreacted. Steam methane reforming (SMR) is a common method used to produce hydrogen and can be used to design an onboard device to reduce methane slip from reciprocating engines. The development of this reformer device requires the validation of high-fidelity chemical kinetic models at the low temperatures of the crevice volumes of these engines. In this work, auto-ignition data is obtained using a shock tube at lean (φ—0.714 or λ—1.4) and stoichiometric (φ, λ = 1) equivalence ratios spanning a temperature range of 1042–1234 K at the 80-bar operating pressure of the test engine. Blends of methane, hydrogen, and reformate products from the SMR reaction are shock-heated in synthetic air, with the ignition delay time measured using an OH* chemiluminescence detector at 310 nm and a CH* detector at 430 nm. The experimental results are compared to several state-of-the-art chemical kinetic mechanisms from the literature. In general, most of the mechanisms show very good agreement with experiments at higher temperatures, with simulation results showing little deviation from experiments at lower temperatures. A sensitivity analysis was conducted, and the results reveal that the reaction H2 + CH3O2 = H + CH3O2H has a very significant role in determining low-temperature ignition delay times (IDTs) of SMR mixtures. These findings provide valuable insights into the chemical kinetics governing methane reformate combustion and contribute to the optimization of onboard reformer designs aimed at mitigating methane slip in natural gas-fueled engines.

Fraze, Matthew↗
NASA NTRS2026

Gateway Element and Payload Materials Outgassing Analyses: HALO, HERMES, and ERSA

Gateway was intended to be humanity’s first space station around the Moon, but its development has been paused as the National Aeronautics and Space Administration (NASA) shifts focus to achieving the United States’ National Space Policy goals. Instead of an orbiting lunar outpost, NASA will now pursue the development of a lunar surface base to support a sustained human presence on the Moon. Before the program’s pause, Gateway’s Induced Environments team worked to ensure payloads and elements (i.e., modules) complied with induced environment requirements. Methods developed and insights gained from this work will have applicability to NASA’s Moon Base and the potential repurposing of Gateway elements and payloads, as well as to induced environments modeling for future space stations. The Gateway program’s induced environment included molecular contamination, electric thruster plume sputter and redeposition, and lunar dust transfer from the Human Landing System (HLS). Primary sources of external molecular contamination included materials outgassing, chemical thruster plume contamination, and vacuum venting. The focus of this paper will be on element- and payload-level materials outgassing analyses performed for Gateway Configuration 1, extending the previously-developed framework for Gateway system-level external molecular contamination modeling. Gateway Configuration 1 consisted of the Power and Propulsion Element (PPE) and the Habitation and Logistics Outpost (HALO). It also included payloads like the European Radiation Sensor Array (ERSA) attached to PPE and the Heliophysics Environmental and Radiation Measurement Experiment Suite (HERMES) attached to HALO. The element- and payload-level analyses to be introduced in this paper for HALO, HERMES, and ERSA enabled high-fidelity descriptions of Gateway’s external molecular contamination environment. Approaches to geometric modeling, meshing, outgassing rate assignment, molecular transport modeling, and analysis methodology will be presented. Element and payload contaminant deposition onto sensitive Gateway receiver surfaces will be summarized and results compared to induced environment requirements. While these results incorporate refinements made over the course of the program, they were not intended to be final. Therefore, modeling assumptions and inputs, potential improvements, and lessons-learned will be documented to inform future work on Moon Base, repurposed elements and payloads, and other space stations.

Gateway↗
DOE OSTI2022

Variational Quantum Circuits to Prepare Low Energy Symmetry States

We explore how to build quantum circuits that compute the lowest energy state corresponding to a given Hamiltonian within a symmetry subspace by explicitly encoding it into the circuit. We create an explicit unitary and a variationally trained unitary that maps any vector output by ansatz A(α → ) from a defined subspace to a vector in the symmetry space. The parameters are trained varitionally to minimize the energy, thus keeping the output within the labelled symmetry value. The method was tested for a spin XXZ Hamiltonian using rotation and reflection symmetry and H 2 Hamiltonian within S z = 0 subspace using S 2 symmetry. We have found the variationally trained unitary gives good results with very low depth circuits and can thus be used to prepare symmetry states within near term quantum computers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRSDate not supplied

Laser Beam Welding Benchmark Experiments Performed in Reduced Gravity and Vacuum

Laser beam welding (LBW) is affected by the extreme temperatures, reduced pressure, and reduced gravity present in space environments. Gravity and pressure especially influence its melt pool and solidification dynamics. A compact, modular vacuum chamber adaptable to flight platforms from parabolic to orbital currently hosts an experiment to investigate the combined influence of reduced gravity and pressure on LBW. A swappable cartridge contains a rotating platen on which customizable workpieces can be welded under vacuum, greatly increasing experimental throughput. Instrumentation includes weld and thermal cameras observing the process, thermocouples placed on workpieces, accelerometers, and vacuum sensors. Experimental data gathered during the welding process will be combined with post-flight nondestructive evaluation, metallography, and mechanical testing to provide validation datasets for computational modeling. Phase I of this effort involves a parabolic flight campaign in low gravity while an anticipated Phase II would proceed to in-space demonstration to access extended duration microgravity.

in-space welding↗
NASA NTRS2026

The Contaminant Footprint of Landed Spacecraft: Toward an Inventory and Modelling Framework

All spacecraft generate and carry contaminants, i.e., unwanted and potentially harmful material. When a spacecraft lands and operates in near-vacuum, as onto Earth’s Moon, it introduces contaminants into its environment that may compromise mission science objectives and engineering performance. Contamination of solar system bodies may irrevocably degrade targets of unique value to planetary scientists, for instance, as lunar landed spacecraft introduce propellant effluents into the otherwise pristine ice of the Moon’s permanently shadowed regions. NASA’s planetary protection discipline seeks to ensure that solar system bodies are not contaminated, for scientific purposes, by terrestrial material (i.e., forward contamination). This interest aligns with planetary science interest in mitigating the transport of terrestrial contaminants onto solar system bodies and in controlling types of contamination that could compromise the scientific value of samples or measurements. NASA, and other entities that practice planetary science, have compelling and multidisciplinary interests in the preservation of special regions and sampling sites of high scientific value – including lunar permanently shadowed regions (PSRs) – from inadvertent contamination by any spacecraft, and in understanding the contamination of such regions by all spacecraft. Organic molecular contamination here represents a primary threat. Organic molecules will be introduced to solar system bodies by nominal landed spacecraft and crew processes – including by the action of descent and ascent engines; natural materials outgassing; and crew environmental and life support system sources. Molecular contaminants can also travel in the free-molecular sense at global scale across near-vacuum bodies, including into regions where they may be permanently trapped. This presentation will address a high-level study to identify sources of contaminants – in particular, organic material – generated by landed spacecraft along with the transport vectors by which these contaminants can reach sites of scientific interest on bodies like the Moon. A vision for an integrated modeling framework for the organic contamination footprint of spacecraft missions, individually and collectively, will also be described and presented along with initial conclusions related to organic molecular transport.

Gas Dynamics↗
DOE OSTI2024

Theoretical design and performance of three-dimensional, pillared FeS 2 cathodes

Three-dimensional (3D) electrode design can provide improved capacities and rate capabilities over conventional two-dimensional electrodes by enhancing electrical and ionic transport. Here, expanding upon our previous modeling efforts for conversion chemistry lithium-ion batteries, we develop a pseudo-four-dimensional (P4D) approach that is subsequently used to investigate the design of a pillared FeS 2 electrode. The model considers transport in three dimensions with an additional “fourth” dimension corresponding to the solid-state lithium transport within the active material particles. Additionally, we allow for expansion of the active material during the conversion reaction to understand how internal stresses impact the electrochemical performance of the cell. By optimizing the model with respect to areal capacity, we are able to predict areal capacities up to 16.8 mAh/cm 2 for an areal current density of 1.78 mA/cm 2 and a 103% improvement for the three-dimensional electrodes over planar electrodes of equal volume. Despite the promising results, our simulations suggest that 3D design may be difficult for conversion cathode materials due to the large internal stresses that arise during conversion. Nevertheless, the model is robust and adaptable to other materials that may be more suitable for 3D electrodes due to a lesser change in volume during discharge.

Conversion cathode materials↗
NASA NTRS1999

Dynamics and Structure of Weakly-Strained Flames In Normal- and Micro-Gravity

Strained laminar flames have been systematically studied, as the understanding of their structure and dynamic behavior is of relevance to turbulent combustion. Most of these studies have been conducted in opposed-jet, stagnation-type flow configurations. Flame studies in stagnation flows also allow for the determination of fundamental flame properties such as laminar flame speeds and extinction states that can be also conveniently modeled in detail. Studies at high strain rates are important in quantifying and understanding the response of vigorously-burning flames under conditions in which the transport time scales become comparable to the chemical time scales. Studies of weakly-strained flames can be of particular interest for all stoichiometries. For example, the laminar flame speeds for any equivalence ratio, phi, can be accurately determined by using the counterflow technique only if measurements are obtained at very low strain rates. Furthermore, near-limit flames can be only stabilized by weak strain rates. Previous studies have shown that weakly-burning flames are particularly sensitive to chain mechanisms, thermal radiation, and unsteadiness. The stabilization and study of weakly-strained flames is complicated by the presence of buoyancy that can render the flames unstable to the point of extinction. Such instabilities are caused either by the induced natural convection or the fact that higher density fluid can find itself on top of a lower density fluid. Thus, the use of microgravity (mu-g) becomes essential in order to provide meaningful insight into this important combustion regime. In view of the foregoing considerations, the main objectives of the program are to: (1) Experimentally determine the laminar flame speed at near-zero strain rates; (2) Experimentally determine the extinction limits of near-limit flames; (3) Experimentally determine the response of near-limit flames to unsteadiness and heat loss; (4) Introduce Digital Particle Image Velocimetry (DPIV) in microgravity; (5) Conduct detailed numerical simulations of the experiments; and (6) Provide physical insight into the underlying physico-chemical mechanisms.

Hai Zhang↗
DOE OSTI2026

A Chemist’s Guide to Solid-State Qubits: Diamond Color Centers as Embedded Vacancy-Centered Molecules

Diamond point defects or color centers are at the crux of solid-state quantum technology applications, from computing to sensing. Modeling molecular qubits has advanced by leaps and bounds mainly due to the advanced quantum mechanical (QM) tools in the arsenal of quantum chemists for modeling (isolated) molecular systems, which should be easily translatable for analogous systems in the solid state. Here, we simulate a series of diamond defects: a carbon vacancy (V C ) and second row substitutions that are adjacent to a V C or D C V C , with D = B, N, and O, to evaluate their magnetic and optical properties. We applied molecular orbital principles, an embedded cluster method, and a multiconfigurational QM theory to computationally characterize the above-mentioned defects for a multitude of spin, charge, and excited states. Our computational approach delivered high-quality QM insights that compare well with experiments. Furthermore, with this framework, we confirm the spin-triplets B C V C – and O C V C 0 to be analogous to N C V C – , with calculated bright transitions that respectively correspond to UV (3.80 eV) and blue (2.65 eV) light absorption and emission lifetimes (τ) of 2.3 and 5.6 ns, which are higher in energy and more short-lived (and thus brighter) than that for N C V C – : green (2.26 eV), τ = 9.5 ns.

Martirez, John Mark P. [Princeton Plasma Physics L↗
DOE OSTI2024

Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials

Using knowledge from statistical thermodynamics and crystallography, we develop an image–image translation model, called SorbIIT, that uses three-dimensional grids of adsorbate–adsorbent interaction energies as input to predict the spatially resolved loading surface of nanoporous materials over a broad range of temperatures and pressures. SorbIIT consists of a closed-form differential model for loading-surface prediction and a U-Net to generate spatial differential distributions from the energy grids. SorbIIT is trained using the energy grids and adsorbate distributions (obtained from high-throughput simulations) of 50 synthesized and 70 hypothetical zeolites and applied for predicting the adsorption of carbon dioxide, hydrogen sulfide, n-butane, 2-methylpropane, krypton, and xenon in other zeolites from 256 to 400 K. In conclusion, employing a quadratic isotherm model for the local differentiation, SorbIIT yields mean R 2 values of 0.998 for total adsorption and 0.6904 for local adsorption with a resolution of 0.2 Å, and a value of 0.721 for the structural similarity of the local loading distribution.

Sun, Yangzesheng [Univ. of Minnesota, Minneapolis,↗
DOE OSTI2024

Chemical recycling of mixed textile waste

Globally, less than 0.5% of postconsumer textile waste is recycled, with the majority incinerated or ending up in landfills. Most postconsumer textiles are mixed fibers, complicating mechanical recycling due to material blends and contaminants. Here, we demonstrate the chemical conversion of postconsumer mixed textile waste using microwave-assisted glycolysis over a ZnO catalyst followed by solvent dissolution. This approach electrifies the process heat while allowing rapid depolymerization of polyester and spandex to their monomers in 15 minutes. A simple solvent dissolution enables the separation of cotton and nylon. We assess the quality of all components through extensive material characterization, discuss their potential for sustainable recycling, and provide a techno-economic analysis of the economic feasibility of the process.

Science & Technology - Other Topics↗
DOE OSTI2026

Power and particle exhaust in the ST-E1 fusion power plant

Power exhaust challenges and potential solutions for a 5 m major radius, low-aspect ratio burning tokamak have been explored. 1D edge plasma models have been used to screen for access to detachment using short and long outer divertor legs in double and single null configurations, using Ar as the primary impurity and assuming tungsten plasma-facing components (PFCs). These show that detachment access can be accessed for all but the most conservative assumptions on scrape-off layer (SOL) width and power, but that trade-offs will be required between magnet engineering and the size of the acceptable window of as-yet uncertain plasma parameters. SOLPS-ITER was used to further model selected plasma scenarios, confirming that Ar seeding can be used to achieve dissipative divertor scenarios with peak deposited heat fluxes below 15 MWm -2 . Initial scoping of first wall loads and positioning of limiters has been carried out, showing the feasibility of protecting the breeding blanket wall during steady state without impeding tritium breeding. Initial PFC technology selection is also presented, identifying this as a critical area where further work is needed to find an attractive solution for helium-cooled PFCs that can handle high heat fluxes without excessive power requirements. Key questions and trade-offs for concept development have been identified, including: how to achieve high radiation for reduction of SOL power without core performance degradation; whether power exhaust can be well-controlled in a double null plasma; mechanical design and materials challenges of high-heat flux PFCs; and control of material erosion, redeposition and tritium retention.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗