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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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NASA NTRS1991

Effects of Adverse Weather on Aerodynamics [Les Effets des Conditions Météorologiques Adverses sur I'Aérodynamique]

The 19 technical papers developed for the AGARD Fluid Dynamics Panel (FDP) Specialists' Meeting on "Effects of Adverse Weather on Aerodynamics" held from 28th April—i May 1991 in Toulouse, France are documented in this Conference Proceedings. In addition, introductory material from the Program Chairman and the results of the Round Table Discussion held after the meeting are also included. The FDP organized this meeting to provide a timely review of the progress being made in advancing the state-of-the-art of predicting, simulating, and measuring the effects of icing, anti-icing fluids, and various forms of precipitation on the aerodynamic characteristics of flight vehicles. Topics included results from both theoretical and experimental programs and material related to procedures and regulations for certification and operation. International participation for the meeting included authors from eight nations and representatives from most of the 16 NATO nations.

Precipitation - meteorology↗

DOE OSTI2025

Nuclear quantum effects in molecular liquids across chemical space

Abstract Nuclear quantum effects (NQEs) influence many physical and chemical phenomena, particularly those involving light atoms or occurring at low temperatures. However, their impact has been carefully quantified in few systems-like water-and is rarely considered more broadly. Here we use path-integral molecular dynamics to systematically investigate NQEs on thermophysical properties of 92 organic liquids at ambient conditions. Depending on chemical constitution, we find substantial impact across thermal expansivity, compressibility, dielectric constant, enthalpy of vaporization, and notably molar volume, which shows consistent, positive quantum-classical differences up to 5%; similar, less pronounced trends manifest as isotope effects from deuteration. Using data-driven analysis, we identify three features-molar mass, classical hydrogen density, and classical thermal expansivity-that accurately predict NQEs and facilitate understanding of how characteristics like branching and heteroatom content influence behavior. This work highlights the broad relevance of NQEs in molecular liquids, while also providing a conceptual and practical framework to anticipate their impact.

Science & Technology - Other Topics↗

NASA NTRSDate not supplied

Biosynthesized Thermoplastic/Regolith Composites for Closed-Loop In-Space Manufacturing

In-Space Manufacturing (ISM) is vital to supporting a sustained human presence on the Moon or Mars. With payload launch prices ranging from $4,000 to more than $1 million per kg, reducing payload mass is of critical interest. Using in-situ resources for ISM is particularly attractive as it allows for a system of Earth-independent manufacturing for the Lunar surface, reducing the initial payload mass that is required for current ISM systems that rely on terrestrially synthesized materials. This talk presents new composite materials made from Lunar and Martian regolith and Poly(3-hydroxybutyrate) (PHB), a thermoplastic that offers the ability to be biosynthesized in space using various in-situ resources like organic waste or atmospheric CO2 as feedstock. The addition of regolith provides a route to creating materials with a diverse set of properties which will be discussed. The development of these materials represents the first step in creating a system of closed-loop ISM, which is critical to establishing a lasting human presence in space.

In situ resource utilization↗

NASA NTRSDate not supplied

Polymer/Regolith Composites for In-Space Manufacturing on the Moon and Mars

In-situ resource utilization↗

DOE OSTI2026

Divergent Rickettsia species exhibit distinct mechanisms of actin-based motility

Many Rickettsia species undergo actin-based motility to promote cell-cell spread during infection. Rickettsial genomes often encode two motility effectors, RickA and Sca2, which in the spotted fever group I species, Rickettsia parkeri act by activating the host Arp2/3 complex and by mimicking eukaryotic formins, respectively. The function of RickA and Sca2 orthologs in the distantly related species Rickettsia bellii was unclear. We report that R. bellii RickA activates the host Arp2/3 complex but has no discernible role in bacterial motility. The R. bellii Sca2 ortholog, Sca2/6, nucleates and elongates actin with a flexible structure and an unusual actin monomer-binding motif in a mechanism distinct from formins or other microbial actin nucleators. R. bellii motility is solely correlated with Sca2/6 localization and, compared with R. parkeri motility, is slow and meandering, generating distinctly organized actin tails. The evolutionary flexibility in the mechanism and regulation of rickettsial actin-based motility suggests similar adaptability for other microbes.

Bacher, Meghan C↗

NASA NTRS2026

Computational Materials for Qualification and Certification (CM4QC) Strategy Document: Maturation of Computational Materials Methods for Aviation-Focused Qualification and Certification of Metal Additive Manufacturing (as an Example of Process-Intensive Materials)

Although considerable scientific and technological advances have been made in recent years in additive manufacturing (AM) processes, these advances have not translated into significant market penetration of AM parts within the aviation industry. It is broadly acknowledged that using traditional qualification and certification (Q&C) approaches for AM components is one of the most significant barriers to broader adoption of AM, resulting in high costs, long product development and certification timelines, and complex design iterations during the product development cycle. A new approach is urgently needed. This document lays out a vision for a new Q&C paradigm with increased use of computational materials (CM) methods aimed at decreasing the time and cost of Q&C of process-intensive material (PIM) approaches in the aviation industry, with AM as the immediate use case. This vision was developed with substantial input from industry, regulatory agencies, government research organizations, and academia.

Edward H Glaessgen↗

NASA NTRS2022

Exploration of an Adaptive Routine for Battery Modeling

The purpose of this document is to explore the use of adaptive routines in battery modeling. The adaptive routines consist of real-time state estimators combined with battery parameter model components that are adjusted in real-time as battery data becomes available. Several aspects are explored. It is shown that model parameter identification is possible for simple battery models using available input/output data measurements. The online system identification used is recursive least squares. Model identification may be combined with a state observer such as the extended Kalman filter or the unscented Kalman filter to form an adaptive model combined with state estimation. However, such a combination is found to be problematic due to uncertainty, observability and stability issues. This paper is organized as follows. Section 1 introduces adaptive routines and possible roles they play in battery modeling. In Section 2 real-time parameter identification is described with results based on battery data. Section 3 reviews various state estimators and results using a simple battery model. In Section 4 parameter identification and state estimation are combined to form an adaptive routine. Finally, in Section 5 conclusions are drawn and future work is suggested.

Adaptive↗

DOE OSTI2025

PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset ofGW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.

Science & Technology - Other Topics↗

DOE OSTI2024

Raman enhancement induced by exciton hybridization in molecules and 2D materials

Abstract Surface-enhanced Raman spectroscopy (SERS) is a powerful technique for trace-level fingerprinting. Recently, layered two-dimensional (2D) materials have gained significant interest as SERS substrates for providing stable, uniform, and reproducible Raman enhancement with the potential for trace-level detection. Yet, the development of effective 2D SERS substrates is still hindered by the lack of fundamental understanding of the coupling mechanism between target molecules and substrates. Here, we report a systematic excitation-dependent Raman spectroscopy investigation on the coupling between 2D materials such as SnS 2 , MoS 2 , WSe 2 , and graphene and small organic molecules like rhodamine 6G (Rh 6G). Strong coupling between SnS 2 and Rh 6G is found due to their degenerate excitons through Raman excitation profiles (REP), leading to the enhancement of Rh 6G vibrational modes that are observable down to 10 −13 M. Our study shows that exciton coupling in the substrate-adsorbate complex plays a vital role in the Raman enhancement effect, opening a new route for designing SERS substrates for high sensitivity.

Materials Science↗

NASA NTRS1967

Space Programs Summary 37-43, Vol. VI, Space Exploration Programs and Space Sciences For the Period November 1 to December 31, 1966

The Space Programs Summary is a six-volume bimonthly publication designed to report on JPL space exploration programs and related supporting research and advanced development projects. The titles of all volumes of the Space Programs Summary are: Vol. I. The Lunar Program (Confidential) Vol. 11. The Planetary-Interplanetary Program (Confidential) Vol. 111. The Deep Space Network (Unclassified) Vol. IV. Supporting Research and Advanced Development (Unclassified) Vol. V. Supporting Research and Advanced Development (Confidential) Vol. VI. Space Exploration Programs and Space Sciences (Unclassified) The Space Programs Summary, Vol. VI, consists of: an unclassified digest of appropriate material from Vols. I, II, and III; an original presentation of the JPL quality assurance and reliability efforts, and the environmental- and dynamic-testing facility-development activities; and a reprint of the space science instrumentation studies of Vols. I and 11. This instrumentation work is conducted by the JPL Space Sciences Division and also by individuals of various colleges, universities, and other organizations. All such projects are supported by the Laboratory and are concerned with the development of instruments for use in the NASA space flight programs.

MARINER PROGRAM↗

DOE OSTI2024

Isotropic negative thermal expansion in ZrW 2 O 8 and HfW 2 O 8 from 1100 to 1275°C

Abstract ZrW 2 O 8 (ZrO 2 •2WO 3 ) and HfW 2 O 8 (HfO 2 •2WO 3 ) have been the focus of thermal expansion studies due to their isotropic negative thermal expansion (NTE) measured previously at temperatures below 775°C. This work presents measurements of these materials at their thermodynamically stable temperature ranges of 1105 and 1257°C for ZrW 2 O 8 and 1105–1276°C for HfW 2 O 8 , where they were characterized with in situ, powder X‐ray diffraction. The linear coefficients of thermal expansion were measured to be −5.52 × 10 −6 and −4.87 × 10 −6 °C −1 for ZrW 2 O 8 and HfW 2 O 8 , respectively. The mechanism leading to this NTE is discussed. Powder samples were synthesized by a solution‐based process called the organic–inorganic steric entrapment method. In situ characterization in air was carried out at the National Synchrotron Light Source II using a hexapole lamp, optical furnace and the Advanced Photon Source using a quadrupole lamp, optical furnace to achieve elevated temperatures.

Materials Science↗

NASA NTRS1999

1998 Research and Technology

This report selectively summarizes the NASA Lewis Research Center's research and technology accomplishments for the fiscal year 1998. It comprises 134 short articles submitted by the staff scientists and engineers. The report is organized into five major sections: Aeronautics, Research and Technology, Space, Engineering and Technical Services, and Commercial Technology. A table of contents and an author index have been developed to assist readers in finding articles of special interest. This report is not intended to he a comprehensive summary of all the research and technology work done over the past fiscal year. Most of the work is reported in Lewis-published technical reports, journal articles, and presentations prepared by Lewis staff and contractors. In addition, university grants have enabled faculty members and graduate students to engage in sponsored research that is reported at technical meetings or in journal articles. For each article in this report, a Lewis contact person has been identified, and where possible, reference documents are listed so that additional information can be easily obtained. The diversity of topics attests to the breadth of research and technology being pursued and to the skill mix of the staff that makes it possible. At the time of publication, NASA Lewis was undergoing a name change to the NASA John H. Glenn Research Center at Lewis Field.

Donald J Campbell↗

DOE OSTI2026

Effectively Considering the Distribution System in Integrated Resource Plans

While electricity planning practices vary by state and utility based on utility type and market structure, integrated resource planning (IRP) remains a prominent vehicle — even in states with centrally-organized wholesale electricity markets. IRP focuses on meeting forecasted long-term electricity needs. Typically, utilities have not considered impacts of design and operation of the low-voltage distribution network in IRP. With advanced capabilities of grid-edge technologies to generate and store electricity and provide load flexibility, and large utility investments in distribution systems, it's increasingly important to consider at least some distribution planning elements in IRP. This report considers the value proposition for doing so, such as reducing utility costs through resource co-optimization and strategic siting of grid-edge resources, and idenfities the most important touchpoints between planning for bulk power and distribution systems and provide a range of tactics for integrating these two processes.

Relf, Grace [Lawrence Berkeley National Laboratory↗

DOE OSTI2026

Nitrene generation and transfer for unnatural biosynthesis in living cells

Abstract Synthetic biology has enabled the production of natural and unnatural products from inexpensive sustainable feedstocks. Yet, the scope of available products has been limited largely to compounds accessible from nature’s chemical reactions. Evolved enzymes can catalyse reactions of unnatural substrates or reactions not found in nature but often require the addition of synthetic reagents to purified enzymes or to resting cells containing those enzymes. Here we show that chemical reactions of metabolic intermediates produced intracellularly in living cells can include intermolecular nitrene transfers. The biosynthesis of N -acetoxyanilines, in combination with the generation and transfer of N -aryl nitrene intermediates from them catalysed by a cytochrome P450, generates amino alcohols, diamines, diarylamines and aminoalkyl arenes from simple carbon feedstocks. These products—common substructures of pharmaceuticals and agrochemicals—are challenging to synthesize by standard organic chemistry and were produced from inexpensive, renewable feedstocks. Evolution of the enzymes in this pathway showed that titres can be increased by engineering and that the products can be synthesized with high enantioselectivity.

Donnell, Isaac↗

DOE OSTI2025

Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

Abstract We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid stoichiometries, Lewis-rule-consistent graphs, and stable conformers (identified via GFN2-xTB) were enumerated combinatorially, yielding 577k conformational isomers spanning 258k constitutional isomers and 5,599 unique stoichiometries. DFT (ωB97X-D3/cc-pVDZ) optimizations were performed for all, and diffusion quantum Monte Carlo (DMC@PBE0(ccECP/cc-pVQZ)) energies are provided for 10,793 lowest-energy conformers with up to 4 heavy atoms. VQM24 includes structures, vibrational modes, rotational constants, thermodynamic properties (Gibbs free energies, enthalpies, ZPVEs, entropies, heat capacities), and electronic properties such as atomization, electron interaction, exchange-correlation, dispersion energies, multipole moments (dipole to hexadecapole), alchemical potentials, Mulliken charges, and wavefunctions. Machine learning models of atomization energies on this dataset reveal significantly higher complexity than QM9, with none achieving chemical accuracy. VQM24 offers a rigorous, high-fidelity benchmark for evaluating quantum machine learning models.

Science & Technology - Other Topics↗

DOE OSTI2026

Conformational Isomerization of Imide Anions Governs Solvation and Transport in Water-in-Salt Electrolytes

The behavior of highly concentrated electrolytes departs radically from the dilute-solution theory, yet the molecular origin of this transformation remains unresolved. Here, we identify the conformational isomerization of molecular ions as a decisive, previously unrecognized control parameter governing structure and transport in crowded aqueous electrolytes. Across a series of fluorosulfonimide anions, we show that increasing concentration drives a collective shift from extended transoid to compact cisoid conformers, revealed by small-angle X-ray scattering, vibrational spectroscopy, pulsed-field gradient NMR, and molecular dynamics simulations. This conformational transition triggers a collapse of the hydrogen-bonded water network and the emergence of densely packed ionic domains with confined water, producing a qualitative change in Li+ transport from solvent-mediated diffusion to network-confined hopping. Anion size and asymmetry systematically tune the onset of this transition, demonstrating that molecular geometry dictates mesoscale organization and dynamics in the ion-rich regime. Our results establish ion conformation, not merely composition or coordination, as a fundamental thermodynamic variable in concentrated solutions, providing a chemical framework that unifies solvation structure and transport in water-in-salt electrolytes and suggesting new principles for designing dense ionic media.

Nguyen, Huong TD↗

DOE OSTI2024

Autonomous phototaxis of hydrogel swimmers

The design of synthetic soft matter capable of emulating the complex behaviors of living organisms, such as sensing and adapting to their environment, remains an important challenge in developing biomimetic materials. Functionalized hydrogels are ideal candidates for such materials since they are highly responsive to their environment and can be operated in water. In this work, we investigate a hybrid bonding hydrogel composed of peptide amphiphile supramolecular nanofibers covalently attached to a photoresponsive network, in which high-aspect-ratio ferromagnetic nanowires are aligned along the length of the sample, designed to swim under oscillating magnetic fields. This hybrid hydrogel swimmer can autonomously swim toward a light source by utilizing photoinduced interactions between supramolecular and covalent networks reminiscent of phototactic swimming in living systems. Using a combination of experimental techniques and a continuum model incorporating photochemistry, magnetoelasticity, and hydrodynamics, we explain the swimming mechanism and predict phototactic behavior. Our work highlights the potential role of hybrid bonding polymers, which leverage the interplay between supramolecular assemblies and covalent networks. We demonstrate how these polymers can be tailored to react dynamically to their environment, paving the way for developing intelligent and autonomous robotic systems.

Science & Technology - Other Topics↗

NASA NTRS1994

What to Do Until the Money Runs Out: A Refinement Framework for Cognitive Engineering in the Real World

A case study is presented to illustrate some of the problems of applying cognitive science to complex human-machine systems. Disregard for facts about human cognition often undermines the safety, reliability, and cost-effectiveness of complex systems. Yet single-point methods (for example, better user-interface design), whether rooted in computer science or in experimental psychology, fall far short of addressing systems-level problems in a timely way using realistic resources. A model-based methodology is proposed for organizing and prioritizing the cognitive engineering effort, focusing appropriate expertise on major problems first, then moving to more sophisticated refinements if time and resources permit. This case study is based on a collaborative effort between the Human Factors Division at NASA-Ames and the Spaceborne Imaging Radar SIR-C/X-Band Synthetic Aperture Radar (SIR-C/X-SAR) Project at the Jet Propulsion Laboratory (JPL), California institute of Technology. The first SIR-C/X-SAR Shuttle mission flew successfully in April, 1994. A series of such missions is planned to provide radar data to study Earth's ecosystems, climatic and geological processes, hydrologic cycle, and ocean circulation. In addition to JPL and NASA personnel, the SIR-C/X-SAR operations team included Scientists and engineers from the German and Italian space agencies.

Shafto, Michael G.↗