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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

Validation of Accurate Cryogenic Fluid Vapor-Liquid Boundary Conditions Via Molecular Simulations

Vapor-liquid interfaces drive many important phenomena in cryogenic fluid management, including heat transfer, evaporation, and capillary flow. Design of cryogenic fluid systems, such as propellant storage, requires accurate predictions of fluid behavior, including evaporation rates. Many models have been proposed for heat and mass transfer at vapor liquid interfaces, but the accuracy of these models in the context of cryogenic fluids has not been performed. We use molecular dynamics simulations, which allow for nanometer scale resolution of fluid phenomena, to evaluate the accuracy of a variety of vapor-liquid boundary conditions at evaporating and condensing interfaces. We find that an anisotropic temperature distribution is a critical ingredient for accurate prediction of intensive evaporation and condensation.

Daniel Vigil↗
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↗
NASA NTRSDate not supplied

Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

The environments experienced by vehicles upon entry into planetary atmospheres generally result in severe aerothermodynamic loading. These flows are characterized by the formation of strong shock waves, behind which high temperatures and non-equilibrium environments are generated, and the accurate prediction of internal energy relaxation and chemical kinetics becomes important. This manuscript focuses on the internal relaxation of the rotational energy of polyatomic molecules. Previous work has described the implementation of a discrete rotational energy model for diatomic molecules (linear rotators). Later, Gimelshein et. al extended this model to include polyatomic molecular internal energies. However, they did not include details on how to generate the particles at equilibrium conditions and centrifugal distortion was not included in their model. The purpose of the present study is to extend the afore-mentioned models to the treatment of discrete rotational energy in polyatomic molecules with the addition of centrifugal distortion. An overview of the background theory needed for the implementation of the model will be given followed by the model itself and verification of the model. For example, sampled versus Boltzmann distributions are compared in Figure 1 for CH3 (oblate rotator – two quantum numbers) and examples of thermal relaxation behavior for linear and non-linear rotators are presented in Figure 2. In addition, comparisons of thermophysical properties will be presented, as well as examples of adiabatic relaxation and application to hypersonic flow.

Rarefied Gas Dynamics↗
NASA NTRS2026

The Evolution in Coma Molecular Composition of Comet C/2017 K2 (PanSTARRS) Across the H 2 O Sublimation Zone: ALMA Imaging of an H 2 O-Dominated Coma

We report a survey of molecular emission from cometary volatiles using the Atacama Large Millimeter/Submillimeter Array (ALMA) toward comet C/2017 K2 (PanSTARRS) carried out on UT 2022 September 21, 22, and 23 at a heliocentric distance r H 3 OH, and H 2 CO (along with continuum emission from dust) sampled molecular chemistry in C/2017 K2 at the inner edge of the H 2 O sublimation zone, the region from r H 2 O begins vigorously subliming and increasingly dominating comet activity, discerning parent from daughter or extended source species. This work presents spectrally integrated flux maps, production rates, and parent scale lengths for each molecule. CH 3 OH, CO, and HCN were produced within ~250 km of the nucleus, potentially including contributions from sublimation of icy grains. CS was consistent with production from CS 2 photolysis, and H 2 CO required production from extended sources in the coma. An ortho-to-para ratio of 2.9 ± 0.4 for H 2 CO was derived from simultaneously measured transitions of each spin species. The continuum was extended and spatially resolved, consistent with thermal emission from dust in the coma. Analysis of the continuum visibilities provided an upper limit on the nucleus diameter d <6.6 km and coma dust masses of (1.2-2.4) times10 11 kg.

Nathan X Roth↗
NASA NTRS2026

Thermoplastic Matrix Composite Design for Cryotanks Using Multiscale Modeling and Bayesian Optimization

Designing lightweight, robust cryogenic storage tanks is critical for future launch vehicles, in-space propellant storage, and hydrogen powered aircraft. This work presents a multiscale modeling and Bayesian optimization framework for the design of thermoplastic matrix composite cryotanks. Molecular dynamics simulations are first used to determine temperature-dependent constituent properties for candidate thermoplastic matrices, which are homogenized to the lamina scale using NASA’s Multiscale Analysis Tool (NASMAT). These lamina properties, in combination with laminate family generation rules, are evaluated in HyperX structural optimization software to identify stacking sequences that meet all cryogenic load requirements. A Bayesian optimization framework is applied, with HyperX in the loop (via the HyperX API) to efficiently search across material and laminate design variables, yielding an optimized cryotank configuration with significant reductions in design cycle time compared to exhaustive search approaches.

thermoplastics↗
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↗
NASA NTRSDate not supplied

Multiscale Modeling of Fracture Strength in Fibrous Thermal Protection System Materials

This work presents a multiscale modeling approach to predict the fracture strength of fibrous Thermal Protection System (TPS) materials. The model assumes that system failure is initiated at the joints between individual fibers. We investigated three distinct TPS compositions: amorphous silica, alumina and aluminosilicate fibers. Molecular dynamics (MD) simulations were employed to determine the fracture strength values of these fiber joints for both material systems. These fracture strength values were then integrated into simulations of 3D randomly populated fiber structures, where tensile load transfer occurs through the fiber joints. These microscale properties are upscaled through a renormalization approach [1] to predict macroscale tensile strength of 3D random fiber networks, accounting for joint-dominated failure and effective load-bearing area. The study concludes by demonstrating the resulting strength variation as a function of material composition, fiber density, and morphology. We also show validation of results by comparing them against explicit fiber finite element (FE) modeling [2] where fiber joint fracture is represented by cohesive elements.

Jaehyun Cho↗
NASA NTRSDate not supplied

Advanced Materials for the Lunar Surface: Multiscale Computational Design of Refractory Alloys and Carbides

Emerging operational environments, such as the lunar surface, present novel challenges for NASA and drive the need for advanced materials in applications like fission surface power systems. To address these demands, computational materials science is rapidly evolving to augment or replace costly and hazardous empirical testing. Although materials selection at NASA remains predominantly experimentally driven, advanced simulation methodologies are being steadily integrated into the engineering lifecycle. This work details the application of multiscale simulation techniques—including first-principles calculations, CALPHAD, dislocation dynamics, and molecular dynamics—at NASA's Ames Research Center to evaluate advanced materials for extreme environments. First, we present contributions to the Space Nuclear Propulsion Project. Be-cause propellant channel coatings in nuclear thermal rockets must withstand high-pressure, high-temperature hydro-gen, optimizing these materials is critical. First-principles calculations were employed to establish a rigorous quantitative and qualitative understanding of the behavior of the refractory carbides ZrC, NbC, and their mixtures in high-enthalpy hydrogen environments. This necessitated the generation of high-fidelity thermodynamic models for both stoichiometric and carbon-depleted carbides, both with and without the presence of hydrogen. Furthermore, we highlight efforts under the Refractory Alloy Additive Manufacturing Build Optimization (RAAMBO) project, where existing and novel alloy compositions were assessed for additive manufacturing printability and subsequent performance in applications such as heat pipes and rocket nozzle extensions. This was accomplished through a comprehensive multiscale simulation framework that bridged the gap from the nanometer to the millimeter scale. Across both initiatives, rigorous validation against empirical data was prioritized. By systematically employing a verified and validated computational frame-work, we demonstrate how simulation effectively supports multidisciplinary engineering efforts, builds project-wide confidence, and drives critical materials development.

computational materials↗
NASA NTRSDate not supplied

First-Principles Investigation of Phase Transitions in RuNb, RuTa, and Ru-Nb-Ta Ultrahigh Temperature Shape Memory Alloys

Ultrahigh temperature shape memory alloys (UHT-SMAs) have transition temperatures above 600 C, and they have found applications for sensing and actuating devices in aerospace industry. Among very few such UHT-SMAs currently known are Ru-based alloys such as RuNb and RuTa, whose martensite structures and phase transitions are totally different from those of NiTi-based SMAs and were poorly understood. In this work, we carried out a systematical study of RuNb using first-principles total energy calculations and molecular dynamics (MD) simulations. The transition paths and mechanisms in cubic → tetragonal →monoclinic transitions are revealed. and the transition sequence and martensitic transition temperatures are determined (MTTs) by evaluating the Gibbs free energies using thermodynamic integration. The calculated MTTs are in very good agreement with the experimental data. We found that the monoclinic phase at the second transition has the 𝑃21/m symmetry instead of experimentally identified 𝑃2/m. Our calculations demonstrate that RuTa has very similar phase transitions to those of RuTa. Furthermore, we studied the Ru0.5Nb0.25Ta0.25 ternary. Our results can explain the measured significant drop of MTT (~ 200 C) in the second transition for Ru0.5Nb0.25Ta0.25 compared with those of RuNb and RuTa, while in the first transition its MTT is between MTTs of RuNb and RuTa. The insights gained by this study and the verified ab initio methods for accurate MTT calculations can be applied to fast screen and quantitatively design novel UHT-SMAs having similar properties with desirable MTTs and much reduced cost.

Zhigang Wu↗
NASA NTRS2026

Coma Physics of an Interstellar Object: JWST Spatial-Spectral Mapping of 3I/ATLAS

We report a survey of molecular emission from cometary volatiles using the James Webb Space Telescope (JWST) toward interstellar object 3I/ATLAS carried out on UT 2025 December 22 and 23 at a heliocentric distance (\rh{}) of $2.37-2.41$ au. These measurements of CO, \ce{CO2}, \ce{H2O}, \ce{CH3OH}, and \ce{CH4} sampled molecular chemistry in 3I/ATLAS as it receded from its encounter with our Sun and entered the vicinity of the \ce{H2O} ice line --- the region between \rh{} = $2-3$ au where the temperature becomes too low for H$_2$O to vigorously sublime and CO and \ce{CO2} begin to control the overall activity. CO was the most abundant molecule, followed by \ce{H2O} and \ce{CO2}, whose molecular abundances with respect to CO were $(40.5\pm3.1)\%$ and ($41.6\pm0.3)\%$, respectively. This work presents spatial-spectral maps of column density and rotational temperature as a function of distance from the nucleus for all detected species. The spatial distributions of both quantities were highly anisotropic for the apolar species in the coma of 3I/ATLAS, yet were more nearly symmetric for the polar molecules. These results demonstrate how volatiles were segregated in the nucleus ices of 3I/ATLAS and reveal heating and cooling mechanisms in its coma. Derived maps of the ortho-to-para ratio (OPR) for \ce{H2O} were flat with increasing distance from the nucleus and consistent with a coma-averaged value $\mathrm{OPR}=2.7\pm0.2$, slightly less than the expected equilibrium value of three.

Nathan X Roth↗
NASA NTRSDate not supplied

Emergence of Complex Modes in Lightly Damped Structural Systems

In this short presentation format, we will provide a set of useful equations, relationships, and physical interpretations direct from the damped two-mode interaction problem. We will demonstrate that the results from the two-mode interaction problem are in direct agreement with observed test data. Practical methods for estimating the parameters driving the relations direct from modal test data are provided. We finalize with two examples demonstrating weak and strong interactions.

spaceflight hardware↗
NASA NTRS1982

Dynamic environments for space shuttle payloads

Payload bay dynamic data from the first two space shuttle flights are summarized and evaluated. Development of dynamic environment design and test criteria for shuttle payloads from measured flight data is discussed. Factors that must be considered are flight to flight variations, spatial variations, temporal variations, measurement bias errors and the degree of confidence desired that a predicted environment will not be exceeded in flight. Summary and conclusion reports will be published after STS-4 and at appropriate intervals thereafter. The nature of these future reports and their impact on the user community is discussed.

Dennis L Kern↗
NASA NTRS2026

An Investigation Regarding the Effects of Volume Dynamics on Gas Turbine Engine Performance and Operability

This work explores the impact of adding volume dynamics to an electrified turbofan engine model. The zero-dimensional single-input single-output volume elements capture the physics of fluid compressibility of flow in the engine core gas path turbomachinery during transient operation with greater fidelity. Some background regarding the motivation for this effort is provided. A model of the volume element is developed from first principles. The baseline engine model is described and an explanation is given of the modifications made to incorporate the volume elements into the new model. Details of the simulated inputs, designed to elicit exaggerated dynamic responses and to facilitate comparison between the baseline and modified engine models, are explicated. The results of these simulations are presented and discussed, demonstrating that the transient performance and operability of the modified engine model, measured by parameters such as shaft speeds, thrust, and high-pressure compressor (HPC) stall margin, are impacted by the additional dynamics. Commentary is provided regarding potential explanations for the differences in behavior exhibited by the two models. Finally, suggestions are offered for future work that might improve the volume models developed in this effort and leverage the improved fidelity enabled by the modeling of turbomachinery volume dynamics.

Volume dynamics↗
NASA NTRS1972

Force-Strain Characteristics and Rupture-Load Capability of Viking-Type Suspension-Line Material Under Dynamic Loading Conditions

A series of tests has been conducted to investigate the elastic behavior of Viking-type suspension-line material under dynamic loading conditions. Results indicate that there is a decrease in both rupture-load capability and elongation at rupture as the test strain rate is increased. Preliminary examination of force-strain characteristics indicates that, on the average, the material exhibits some type of viscous effect which results in a greater force being produced, for a particular value of strain, under dynamic loading conditions than that produced under quasi-static loading conditions.

Langley Working Papers↗