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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Ultraluminous infrared galaxies

The IRAS survey of the local universe has revealed the existence of a class of ultraluminous infrared galaxies with L(8 to 1000 micrometer) greater than 10 to the 12th L sub 0 that are slightly more numerous, and as luminous as optically selected quasars at similar redshift. Optical CCD images of these infrared galaxies show that nearly all are advanced mergers. Millimeter wave CO observations indicate that these interacting systems are extremely rich in molecular gas with total H2 masses 1 to 3 x 10 to the 10th power M sub 0. Nearly all of the ultraluminous infrared galaxies show some evidence in their optical spectra for nonthermal nuclear activity. It is proposed that their infrared luminosity is powered by an embedded active nucleus and a nuclear starburst both of which are fueled by the tremendous reservoir of molecular gas. Once these merger nuclei shed their obscuring dust, allowing the AGN to visually dominate the decaying starburst, they become the optically selected quasars.

Sanders, D. B.↗
NASA NTRS1989

Collisional excitation of interstellar molecules - Deuterated water, HDO

Using an accurate theoretical interacting potential and coupled-channel molecular scattering calculations, excitation rates for deuterated water (HDO) in collisions with He atoms were computed. Data are presented for rates among the 34 rotational levels with energy below 400/cm for temperatures between 50 and 500 K. Excitation rate constants were determined using data from fixed energy cross sections averaged over thermal (Boltzmann) distributions of collision energies. Based on the agreement (for H2O) of rates from two different theoretical potentials and on agreement with the limited experimental data, the larger rates for HDO were estimated to be generally accurate to better than 50 percent.

Green, Sheldon↗
NASA NTRS1990

SMM mesospheric ozone measurements

The main objective was to understand the secular and seasonal behavior of ozone in the lower mesosphere, 50 to 70 km. This altitude region is important in understanding the factors which determine ozone behavior. A secondary objective is the study of stratospheric ozone in the polar regions. Use is made of results from the SBUV satellite borne instrument. In the Arctic the interaction between chlorine compounds and low molecular weight hydrocarbons is studied. More than 30,000 profiles were obtained using the UVSP instrument on the SMM spacecraft. Several orbits of ozone data per day were obtained allowing study of the current rise in solar activity from the minimum until the present. Analysis of Nimbus 7 SBUV data in Antarctic spring indicates that ozone is depleted within the polar vortex relative to ozone outside the vortex. This depletion confirms the picture of ozone loss at altitudes where polar stratospheric clouds exist. In addition, there is ozone loss above the cloud level indicating that there is another mechanism in addition to ozone loss initiated by heterogeneous chlorine reactions on cloud particles.

Aikin, A. C.↗
NASA NTRS1991

Dynamical history of the Oort cloud

An overview of recent dynamical studies on the Oort cloud of comets surrounding the solar system is presented. Cometary orbits in the cloud evolve under the complex interaction of stellar, galactic, and giant molecular cloud perturbations, as well as planetary and nongravitational perturbations when the orbits reenter the planetary region. There is mounting evidence for a dense, inner Oort cloud of comets which acts as a reservoir to replenish the outer cloud as comets there are stripped away. A ring of comets beyond the orbit of Neptune, which may be the source of the short-period comets, is also likely. Temporal variations in the flux of comets from the Oort cloud into the planetary region by a factor of 50 percent are typical, and by factors of 20 to 200 are possible. Comets in the Oort cloud are processed by galactic cosmic rays, heated by nearby supernovae, eroded by interstellar dust impacts, and disrupted by mutual collisions.

Weissman, Paul R.↗
NASA NTRS1995

Investigation of the collision line broadening problem as applicable to the NASA Optical Plume Anomaly Detection (OPAD) system, phase 1

As a final report for phase 1 of the project, the researchers are submitting to the Tennessee Tech Office of Research the following two papers (reprinted in this report): 'Collision Line Broadening Effects on Spectrometric Data from the Optical Plume Anomaly System (OPAD),' presented at the 30th AIAA/ASME/SAE/ASEE Joint Propulsion Conference, 27-29 June 1994, and 'Calculation of Collision Cross Sections for Atomic Line Broadening in the Plume of the Space Shuttle Main Engine (SSME),' presented at the IEEE Southeastcon '95, 26-29 March 1995. These papers fully state the problem and the progress made up to the end of NASA Fiscal Year 1994. The NASA OPAD system was devised to predict concentrations of anomalous species in the plume of the Space Shuttle Main Engine (SSME) through analysis of spectrometric data. The self absorption of the radiation of these plume anomalies is highly dependent on the line shape of the atomic transition of interest. The Collision Line Broadening paper discusses the methods used to predict line shapes of atomic transitions in the environment of a rocket plume. The Voigt profile is used as the line shape factor since both Doppler and collisional line broadening are significant. Methods used to determine the collisional cross sections are discussed and the results are given and compared with experimental data. These collisional cross sections are then incorporated into the current self absorbing radiative model and the predicted spectrum is compared to actual spectral data collected from the Stennis Space Center Diagnostic Test Facility rocket engine. The second paper included in this report investigates an analytical method for determining the cross sections for collision line broadening by molecular perturbers, using effective central force interaction potentials. These cross sections are determined for several atomic species with H2, one of the principal constituents of the SSME plume environment, and compared with experimental data.

Dean, Timothy C.↗
NASA NTRS1998

High Energy Particle Acceleration and Turbulent Magnetic Field Amplification in Shell Type Supernova Remnants

Thesis submitted to the faculty of the Graduate School of the University of Minnesota in partial fulfillment of the requirements for the degree of Doctor of Philosophy. Part I discusses the spatial correlation between the x-ray and radio morphologies of Cas A, and in the process address: the effect of inhomogeneous absorption on the apparent x-ray morphology, the interaction between the SNR and a molecular cloud, and the rapid move toward equipartition between the magnetic and gas energy densities. Discussions of the x-ray./radio correlation continues in Chapter 5, where we present a new, deep, ROSAT HRI image of Cas A. Chapter 7 presents ASCA spectra, with non-thermal spectral fits for 13 of the youngest SNRs in the Galaxy.

Keohane, Jonathan Wilmore↗
NASA NTRS1999

Astrobiology: exploring the origins, evolution, and distribution of life in the Universe

The search for the origins of life and its presence beyond Earth is strengthened by new technology and by evidence that life tolerates extreme conditions and that planets are widespread. Astrobiologists learn how planets develop and maintain habitable conditions. They combine biological and information sciences to decipher the origins of life. They examine how biota, particularly microorganisms, evolve, at scales from the molecular to the biosphere level, including interactions with long-term planetary changes. Astrobiologists learn how to recognize the morphological, chemical, and spectroscopic signatures of life in order to explore both extraterrestrial samples and electromagnetic spectra reflected from extrasolar planets.

NASA Center ARC↗
NASA NTRS2005

Event Generators for Simulating Heavy Ion Interactions of Interest in Evaluating Risks in Human Spaceflight

Simulating the Space Radiation environment with Monte Carlo Codes, such as FLUKA, requires the ability to model the interactions of heavy ions as they penetrate spacecraft and crew member's bodies. Monte-Carlo-type transport codes use total interaction cross sections to determine probabilistically when a particular type of interaction has occurred. Then, at that point, a distinct event generator is employed to determine separately the results of that interaction. The space radiation environment contains a full spectrum of radiation types, including relativistic nuclei, which are the most important component for the evaluation of crew doses. Interactions between incident protons with target nuclei in the spacecraft materials and crew member's bodies are well understood. However, the situation is substantially less comfortable for incident heavier nuclei (heavy ions). We have been engaged in developing several related heavy ion interaction models based on a Quantum Molecular Dynamics-type approach for energies up through about 5 GeV per nucleon (GeV/A) as part of a NASA Consortium that includes a parallel program of cross section measurements to guide and verify this code development.

Wilson, Thomas L.↗
NASA NTRS2024

Interpretable Machine Learning for Molecular Biosignatures: a Novel Single-Sample Feature Importance Method That Is Sensitive To Statistical Interactions

Isotope ratio mass spectrometry (IRMS) of volatiles (e.g., CO 2 ) promises to be a powerful tool for potential biosignature detection for future missions to ocean worlds (OW) such as Europa and Enceladus. Machine learning (ML) methods for IRMS data could enable science autonomy by onboard prediction of seawater chemistry and biosignature presence. However, ML models are likely to be complex and involve statistical interactions between features (variables), which can make predictions seem opaque and enigmatic. For ML predictions as significant as extraterrestrial biosignatures, we must place extraordinary confidence in models. It is therefore essential that these models make interpretable predictions (i.e., human-understandable) and include false-prediction diagnostics. We achieve high accuracy and interpretability in ML biosignature and seawater chemistry models for OW through a nearest-neighbors feature selection tool that detects statistical interactions between predictors, constructs interaction networks for visualization of selected features working together to make a prediction, and reports single-sample feature importance scores for false-detection diagnostics. Here we develop a novel single-sample nearest-neighbors projected distance regression(ssNPDR) feature selection method that improves upon existing single-sample algorithms through the inclusion of statistical interactions while providing false-prediction diagnostics for ML models.

geochemistry↗
DOE OSTI2026

Investigating Lignin Aggregation and Interactions with Solvents during γ-Valerolactone (GVL) Pretreatment: A Combined Small Angle Neutron Scattering and Molecular Simulations Study

The strong tendency of lignin to aggregate in solution, coupled with limited understanding of how its molecular structure governs this behavior, hinders its effective utilization in biorefineries. Here, in this study, we investigated the solution behavior of lignin extracted from poplar using γ-valerolactone/water (GVL/H2O, 9:1 wt/wt) through combined small-angle neutron scattering (SANS) and molecular dynamics (MD) simulations. Lignin samples obtained at 100 °C (L100) and 120 °C (L120) differed in β–O–4 content, hydroxyl distribution, and S/G ratio, enabling direct assessment of how molecular composition governs solvation and aggregation. SANS showed that L120 formed rigid and elongated cylindrical aggregates at 25 °C that transitioned to more flexible spheroidal structures by 50 °C and remained stable up to 80 °C, whereas L100 adopted globular aggregates that progressively collapsed with increasing temperature. MD simulations reinforced these observations by showing that S-rich (L120-like) oligomers had larger radii of gyration, stronger solvent coordination driven by methoxy groups, and fewer lignin–lignin contacts. In contrast, G-rich (L100-like) oligomers displayed persistent aggregation and lower solubility. Collectively, these results reveal that increased aromatic methoxylation enhances lignin–solvent interactions and suppresses self-association, whereas reduced methoxylation and higher β–O–4 content promote persistent aggregation into colloid-like structures with restricted solvent penetration into the aggregate interior.

biorefinery pretreatment↗
DOE OSTI2025

Dislocation-Grain Boundary Interaction Dataset for FCC Cu

Interactions between dislocations and grain boundaries play a major role in controlling the strength and ductility of structural materials. Experimentally, assessing and probing geometric and stress-based criteria at the local level for dislocation transmission through grain boundaries remains challenging. Therefore, there have been many efforts to systematically generate datasets of dislocation-grain boundary interactions (DGI) via computational models such as molecular dynamics simulations. So far, most DGI datasets have focused only on the subset of nominal minimum-energy grain boundary structures, which limits their applicability, especially to materials processed far from equilibrium. We present a comprehensive database of dislocation-grain boundary interactions for edge, screw, and 60° mixed dislocation with 330 <110> and 257 <112> symmetric tilt grain boundaries (total of 587) in FCC Cu consisting of 73 minimum-energy grain boundary structures and 514 metastable structures. The dataset contains the outcomes for 5234 unique interactions for various dislocation types, grain boundary structures, and applied shear stresses.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fluorophilic Sigma(σ)‐Lock Self‐Healable Copolymers

Abstract Although F‐Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C−F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter‐ and intra‐Chain interactions responsible for self‐healing of F‐Containing copolymers composed of pentafluorostyrene and n‐butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ‐σ orbitals in −C−F of PFS and CH 3 CH 2 − of nBA units enables the recovery of entropic energy via fluorophilic‐σ‐lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self‐healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic‐σ‐lock (~70 %) contributions. These interactions are significantly diminished for non‐self‐healable counterparts. Strongly polarized −C−F σ orbitals create lateral dipolar forces enhancing the affinity towards −C−H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non‐Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self‐healable batteries and energy storage devices.

Gaikwad, Samruddhi↗
DOE OSTI2025

Spectroscopic and Computational Studies of Spin-Orbit Coupling of Lanthanide Oxides

Spin-orbit (SO) coupling makes it possible for spin forbidden transitions or reactions within non-relativistic quantum theory feasible. Thus, quantification of such interactions has important implications in photophysics and chemical catalysis. This work aims to quantify SO interactions using lanthanide (Ln) oxides as target molecular systems. Through these systems, we examine the impact on the SO coupling by electron configurations and 4f orbital occupancies of Ln elements and sizes of the metal oxides. By examining these factors, we explore how SO coupling is affected by the number of Ln 4f electrons for a given size of molecules and if the Ln 4f orbitals remain atomic in nature in these small clusters. Ln oxides are produced in laser ablation molecular beams, identified with time-of-fight mass spectrometry, and characterized with laser spectroscopy and relativistic quantum chemical computations. Spectroscopic measurements include mass-analyzed threshold ionization (MATI), zero electron kinetic energy, and slow electron velocity-map imaging spectroscopies. Relativistic computations treat scalar relativistic corrections, electron correlations, and SO interactions. The main results are SO terms and energies of the neutral molecules and singly charged cations, ionization energies of the neutral species, metal-metal and metal-oxygen vibrational frequencies of the ions and, in some cases, neutrals as well, and charge effects on the bonding and structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Perturbation of nanoplastics on biomembranes: molecular insights from neutron scattering

Plastic waste is now pervasive in the environment, breaking down into microplastics and nanoplastics under many environmental conditions. These particles have been found in various ecosystems and even in human tissues, raising significant environmental and health concerns. In this study, we investigated the interaction of polystyrene nanoplastics, with and without surface modifications, on biomembrane structures using contrast-matching small-angle neutron scattering and neutron spin echo spectroscopy. The neutron contrast matching enabled the selective study of biomembranes in the presence of nanoplastics. Two model membranes were employed: a simple zwitterionic bilayer (i.e., dimyristoylphosphatidylcholine [DMPC]) and an Escherichia coli lipid extract as a bacterial membrane model. The results show profound membrane disruptions, including possible thinning, vesicle fragmentation, lipid monolayer formation, and inter-vesicle aggregation, with the more severe effects observed in DMPC membranes. Notably, E. coli membranes exhibited greater resilience, suggesting that natural membranes with diverse lipid compositions may reduce susceptibility to perturbation by extracellular nanoplastics. Here, these findings highlight potential risks posed by environmental nanoplastic particles to biological membranes, with insights into molecular-level interactions and the environmental toxicity of nanoplastics. This work provides a foundation for future studies into nanoplastic–biomembrane interactions and their broader implications for health and environment using neutrons.

Qian, Shuo [Oak Ridge National Laboratory (ORNL), ↗
DOE OSTI2025

Structural inversion asymmetry in epitaxial ultrathin films of Bi(111)/InSb(111)B

Bismuth (Bi) films hold potential for spintronic devices due to strong spin-orbit coupling. Understanding the growth, surface states, and interactions with the substrate is key to their functionalization. Large-area high-quality (111) Bi ultrathin films were grown on InSb (111)B substrates by molecular beam epitaxy (MBE). Strong film-substrate interactions epitaxially stabilize the (111) orientation and lead to nonequivalent interface potentials. Analysis of angle-resolved photoemission spectroscopy (ARPES) measurements, employed to characterize the evolution of the surface states with film thickness, indicate a crossing at the $\overline{M}$ point, suggesting a topologically trivial phase in the thin film. In conclusion, the results show the presence of interfacial bonds to the substrate breaks inversion symmetry, preventing the semimetal-to-semiconductor transition predicted for freestanding bismuth layers, highlighting the importance of controlled functionalization and surface passivation of two-dimensional materials.

Inbar, Hadass S. [Univ. of California, Santa Barba↗
NASA NTRS1987

Star formation in Carina OB1: Observations of a giant molecular cloud associated with the eta Carinae Nebula

A giant molecular cloud associated with the eta Carinae nebula was fully mapped in CO with the Columbia Millimeter-Wave Telescope at Cerro Tololo. The cloud comples has a mass of roughly 700,000 solar mass and extends about 140 pc along the Galactic plane, with the giant Carina HII region situated at one end of the complex. Clear evidence of interaction between the HII region and the molecular cloud is found in the relative motions of the ionized gas, the molecular gas, and the dust; simple energy and momentum considerations suggest that the HII region is responsible for the observed motion of a cloud fragment. The molecular cloud complex appears to be the parent material of the entire Car OB1 Association which, in addition to the young clusters in the Carine nebula, includes the generally older cluster NGC 3325, NGC 3293, and IC 2581. The overall star formation efficiency in the cloud complex is estimated to be approximately 0.02.

Grabelsky, D. A.↗
DOE OSTI2025

To immunity and beyond: the central role of jasmonate signalling in beneficial root–microbe–environment interactions

Jasmonates (JAs) have traditionally been studied for their defensive roles against wounding and detrimental organisms, but they are also crucial hormones for plant–microbe beneficial interactions. Here, we review the most recent advances in this overlooked field. We cover the evolutionary divergences of JA biosynthesis and signalling across various plant lineages and present the molecular mechanisms of action through which beneficial microbes interact with the host JA signalling pathway as well as environmental integration. Special emphasis is given to the cutting‐edge tools to study the spatial compartmentalization and cell and tissue specialization of JA signalling. This review underscores the role of the JA signalling pathway, with the MYELOCYTOMATOSIS2 transcription factor as a potential integrator of biotic and environmental cues, and highlights its significance in mutualistic interactions.

defence↗
DOE OSTI2024

Harnessing photoautotroph-methanotroph interactions for biogas conversion to fuels and chemicals using binary consortia (Project Final Technical Report)

Industrial, municipal, and agricultural waste streams containing stranded organic carbon represent a significant and underutilized feedstock to produce fuels and chemicals. With anaerobic digestion deployed at large scales to capture organic waste streams, over 6 million tons of biogas are available today. However, the utilization of biogas represents a significant challenge due to its low pressure and presence of contaminants such as H 2 S, ammonia, and volatile organic carbon compounds. To tap into this immense potential, effective biotechnologies that co-utilize both CO 2 and CH 4 are needed. Recent studies demonstrated that, in nature, microbial communities have developed a highly efficient way to recover energy and capture carbon from both CH 4 and CO 2 through metabolic coupling of methane oxidation to oxygenic photosynthesis. Using two synthetic methanotroph – photoautotroph (M-P) co-cultures that exhibit stable growth under a broad range of cultivation conditions, in this project we proposed to harness the interspecies interactions within these cocultures for biogas conversion to fuels and chemicals. To facilitate this overarching objective, we aim to develop experimental and computational tools to gain qualitative and quantitative understandings on the interactions and dynamics of the coculture at both systems and molecular levels, and to validate our findings through experiments and mutant development. The fundamental understanding on the interactions and dynamics of the photoautotroph-methanotroph will lay the foundation for the design and optimization of synthetic binary consortia for production of fuels and chemicals from biogas. We expect the knowledge gained from this project may be generally applicable to other cross-feeding binary consortium, and the tools developed can be adapted to study the interactions and dynamics of other multi-organism platforms.

09 BIOMASS FUELS↗