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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Fine resolution chronology based on initial Sr-87/Sr-86

It has been recognized that small variations in initial Sr-87/Sr-86 (Sr(sub I)), can provide a fine scale relative chronology for the chemical fractionation of materials with low Rb/Sr from parent reservoirs with high Rb/Sr. Similarly, Sr(sub I), as determined for low Rb/Sr phases in meteorites, may permit a fine resolution chronology of the recrystallization or metamorphism of planetary materials. For the establishment of a primitive Sr-87/Sr-86 chronology, it is important to search for samples with extremely low Rb/Sr for which the measured Sr-87/Sr-86 is below BABI, in which case the primitive nature of the Sr can be directly established. Using the measured Rb/Sr to calculate an initial Sr-87/Sr-86 can introduce substantial uncertainty if the Rb-Sr are disturbed. We report Sr-87/Sr-86 in plagioclase from silicate pebbles from the Vaca Muerta mesosiderite on which we have reported Sm-147-Nd-143 and Ne-142 correlations. For the purpose of cross-calibration with our previous work we have performed extensive new measurements on Angra dos Reis and on anorthite from Moore County, which have very low Rb/Sr and primitive Sr-87/Sr-86.

Stewart, B. W.↗
DOE OSTI2020

A direct numerical simulation of Jet A flame kernel quenching

The safe operation of aeronautical engines requires an understanding of flame ignition, propagation and extinction. In this study, direct numerical simulations are performed using a 29 species reduced chemical mechanism for jet fuel surrogate Jet A to understand the flame quenching process. Here, initially laminar spherical flames of varying sizes and equivalence ratios are subject to an identical periodic domain of decaying and isotropic high intensity turbulence with a turbulent Reynolds number of 2400. All cases become quenched, except for the larger kernel with lower Karlovitz number. An analysis of the flame structure shows broadened preheat zone, flame shortening on the product side, differential species diffusion and partial fuel pyrolysis in the fresh mixture. Two extinction mechanisms are identified arising from flame shortening and high flame stretch. Flame shortening occurs due to turbulence-chemistry interactions that resemble the flame–flame interaction in a laminar counterflow reactant-to-reactant configuration, which contorts and breaks up the ignition kernel. Flame stretch is a local effect that attenuates the heat release rate and causes the flame to retreat towards the product mixtures, similar to what has been observed for reactant-to-product laminar counterflow flames. Chemical explosive mode analysis was also performed to quantify the flame structure and local combustion mode. The diffusion–reaction balance in pinched-off flame islands favors extinction of these smaller structures, while auto-ignition modes are observed within the flame kernel after fresh mixture is engulfed and preheated in the product kernel. Statistics of the density-weighted displacement speed conditional on local combustion mode indicates strong correlation between the local extinction mode and negative displacement speed. The local balance between diffusion and reaction ultimately determines the propensity for local extinction in both laminar and turbulent flames, the extent of which has an impact on global flame propagation.

42 ENGINEERING↗
NASA NTRS1993

Models of thermal/chemical boundary layer convection: Potential application to Venus

The upper boundary layer of Venus is comprised of at least two distinct chemical components, mantle and crust. Fluid dynamical models of convection within Venus' mantle were primarily of the thermal boundary layer type. Models assessing the ability of convective mantle flows to deform the crust were undertaken, but models exploring the effects of a variable thickness crust on mantle convection were largely lacking. A Venusian crust of variable thickness could couple back into, and alter, the mantle flow patterns that helped create it, leading to deformation mechanisms not predicted by purely thermal boundary layer convection models. This possibility is explored through a finite element model of thermal/chemical boundary layer convection. Model results suggest that a crust of variable thickness can serve as a mantle flow driver by perturbing lateral temperature gradients in the upper mantle. Resulting mantle flow is driven by the combination of free convective and nonuniform crustal distribution. This combination can lead to a flow instability manifest in the occurrence of episodic mantle lithosphere subduction initiated at the periphery of a crustal plateau. The ability of a light, near surface, chemical layer to potentially alter mantle flow patterns suggest that mantle convection and the creation and/or deformation of such a chemical layer may be highly nonseparable problems on time scales of 10(exp 8) years.

Lenardic, A.↗
NASA NTRS1991

A comparison of chemical propulsion, nuclear thermal propulsion, and multimegawatt electric propulsion for Mars missions

Various propulsion systems are considered for a split-mission piloted exploration of Mars in terms of reducing total initial mass in low earth orbit (IMLEO) as well as trip time. Aerobraked nuclear thermal propulsion (NTP), multimegawatt (MMW) nuclear electric propulsion (NEP), and MMW solar electric propulsion (SEP) are discussed and compared to a baseline aerobraked chemical propulsion system. NTP offers low IMLEO, MMW NEP allows both low IMLEO and a short trip time, and both nuclear systems offer better mission characteristics than the chemical system. The MMW SEP is concluded to be less efficient in spite of a lower IMLEO because of the system's higher specific mass and nonconstant power production. It is recommended that MMW NEP and SEP systems be considered for application to Mars cargo missions. The NEP system is concluded to be the most effective propulsion configuration for piloted Mars missions and lunar base missions.

Frisbee, Robert H.↗
DOE OSTI2025

Location generalizability of image-based air quality models

This paper is to be submitted at the IEEE/CVF Winter Conference on Applications of Computer Vision (WACV) Computer Vision for Earth Observation workshop. The full paper abstract is below: The ability to rapidly quantify atmospheric pollutants is important both for global emissions monitoring and for mitigating the adverse effects that follow a hazardous chemical release. In the aftermath of a chemical release, imagery is often the only available resource to assess local conditions. Recent work has demonstrated initial success in predicting particulate matter pollution from imagery; however, these results are tied to a specific site and do not generalize to new geographic locations. In this work, we seek to understand how easily deep learning models generalize to new locations in the context of image-based air quality assessments, targeting two distinct tasks: (1) broad measures of particulate matter pollution, and (2) the mass of a given chemical released in hazardous plumes. For the latter, we focus on sulfur dioxide, a toxic aerosol and a major component of particulate matter pollution caused by industrial fossil fuel consumption. To develop a model that operates in the widest possible range of environments, we test different training strategies, including the use of new geolocation foundation models. The best performing models achieve >80% accuracy when evaluating unseen imagery at previously seen sites, but we find significant drops in performance when evaluating imagery from unseen sites, at best 65%. Additionally, we present the public release of the National Parks Air Quality Index Dataset, a new medium-sized dataset that pairs imagery with sensor-based air quality measurements at 15 different national parks.

Byler, Eleanor B. [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2025

Zero Trust Strategies for Chemical, Biological, Radiological, and Nuclear Detection Systems: D.1 Cyber Scenarios

The evolving landscape of cybersecurity necessitates a paradigm shift to a Zero Trust (ZT) model, which assumes breaches and continuously verifies trust. This approach reshapes how trust boundaries are established, focusing on identities, devices, networks, applications, and data, rather than solely relying on perimeter defenses such as firewalls. Central to this transformation is the National Institute of Standards and Technology's (NIST) Special Publication 800-207, outlining the Zero Trust Architecture (ZTA), along with Executive Order 14028, which mandates federal agencies to adopt ZT principles. Complementary to these efforts, the Cybersecurity and Infrastructure Security Agency (CISA) developed the Zero Trust Maturity Model (ZTMM), providing a framework with five pillars and three cross-cutting capabilities to guide agencies toward enhanced cybersecurity maturity. In support of these initiatives, the DHS Countering Weapons of Mass Destruction Office (CWMD) is applying ZT principles to secure Chemical, Biological, Radiological, and Nuclear (CBRN) detection systems. Recognizing the diverse deployment models and network connectivity of these systems—from stationary, non-networked units to mobile, cloud-connected devices—the Pacific Northwest National Laboratory (PNNL) is developing cybersecurity scenarios specifically for CBRN environments. These scenarios examine various configurations and technological capabilities, offering insights into the application of ZTMM pillars in enhancing the security postures of CBRN devices. The cybersecurity scenarios presented by PNNL are hypothetical, crafted to explore theoretical situations and stimulate discussion on the potential use or compromise of CBRN detection systems in varied contexts. These narratives are illustrative and do not reference any real events or actual networks. Instead, they employ generalized reference models to highlight concepts and potential issues within CBRN security, focusing on how Zero Trust strategies can be adapted to address these challenges effectively.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2025

Assessing the Long-Term Stability of Anion Exchange Membranes for Electrochemical CO 2 Reduction

Materials and cell components used in CO 2 electrolysis have largely been adapted from technologies initially developed for water electrolysis and fuel cells. However, electrochemical CO 2 reduction introduces distinct material challenges due to the unique chemical environment in this process. Here, in this study, we conducted ex-situ 1000 h stability tests on commonly used anion exchange membranes, exposing them exclusively to electrolytes and organic molecules used or produced during CO 2 electrolysis, at concentrations relevant to and compatible with postseparation processes. Notably, 15% w/w n-propanol and 5 M acetic acid caused complete dissolution or partial disintegration of the membranes unless cross-linking was present and remained stable throughout the test. When the membranes stayed physically intact, most of them exhibited excellent chemical stability in alkaline medium containing alcohols or formic acid, which was confirmed by vibrational spectroscopy and ion exchange capacity measurements. However, exposure to alcohol-and acid-containing solutions led to a substantial increase in swelling and water uptake, with potential implications for mechanical stability, ion/product crossover, and compression management of adjacent components. The potential effects of CO 2 electroreduction products on membrane stability, their subsequent impact on electrolyzer performance, and mitigation strategies are discussed.

CO2RR↗
DOE OSTI2023

Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods allow simulations of chemical reactions in atomistic solvent and heterogeneous environments such as proteins. Herein, the nuclear–electronic orbital (NEO) QM/MM approach is introduced to enable the quantization of specified nuclei, typically protons, in the QM region using a method such as NEO-density functional theory (NEO-DFT). This approach includes proton delocalization, polarization, anharmonicity, and zero-point energy in geometry optimizations and dynamics. Expressions for the energies and analytical gradients associated with the NEO-QM/MM method, as well as the previously developed polarizable continuum model (NEO-PCM), are provided. Geometry optimizations of small organic molecules hydrogen bonded to water in either dielectric continuum solvent or explicit atomistic solvent illustrate that aqueous solvation can strengthen hydrogen-bonding interactions for the systems studied, as indicated by shorter intermolecular distances at the hydrogen-bond interface. We then performed a real-time direct dynamics simulation of a phenol molecule in explicit water using the NEO-QM/MM method. Furthermore, these developments and initial examples provide the foundation for future studies of nuclear–electronic quantum dynamics in complex chemical and biological environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1961

Mission Capabilities of Ion Engines Using SNAP-8 Power Supplies

Mission performance capabilities of ion engines powered by the 30 kw and 60 kw SNAP-8 power supplies are compared for the following missions: a 24-hr equatorial satellite, a 100 n mi lunar satellite, a 500 n mi Mars satellite, a Mercury probe, and an out-of-the-ecliptic probe. The capabilities of arc- jet engines and chemical engines for the same missions are compared with those of the ion engines. The majority of the comparisons are for 8500-lb spacecraft which are boosted into a 300 n mi orbit by the Atlas-Centaur. Variations in initial orbit altitude, the use of actual launch dates rather than dates based on simplifying assumptions, and the combined use of chemical and electrical propulsion systems were also evaluated in terms of their effect on mission performance.

IONIC PROPULSION↗
DOE OSTI2022

On the surface passivating principle of functional thiol towards efficient and stable perovskite nanocrystal solar cells

Inorganic halide perovskite nanocrystals (PNCs) have demonstrated promising potential for solar cell applications. However, the lability of photoactive CsPbI3 phase under ambient conditions, coupled with considerable amounts of surface defects induced during solidification process, have impeded achieving high performances and longevities of the PNC-based solar cells. Post-treatment of the PNCs with organic ligands has been proposed as an efficient strategy for surface passivation, which, however, still relies on the binding actions of typical functional groups towards surface defects (especially, carboxylates onto iodine vacancies). Herein, we uncover that thiolate, a deprotonated form of thiol, renders distinctive binding feasibility towards iodine vacancies at the CsPbI3 PNC surface, compared with those of typical functional groups. By treating the PNC solid with deprotonated cysteine as a ligand, the surface defects are comprehensively passivated. The solar cells with the modified PNC films demonstrate an excellent PCE of 15.5 % and improved device longevity (77 % of initial PCE over 2 months) under ambient conditions. Our work not only elucidates the chemical principles of thiol on the binding with PNC surface, but also corroborates the power of thiolate as a promising strategy to develop high performances and improved longevity of solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Characterizing Complex Gas–Solid Interfaces with in Situ Spectroscopy: Oxygen Adsorption Behavior on Fe–N–C Catalysts

Electrocatalysts for the oxygen reduction reaction within polymer electrolyte membrane fuel cells based on iron, nitrogen, and carbon elements (Fe–N–C) are receiving significant research attention as they offer an inexpensive alternative to catalysts based on platinum-group metals. Although both the performance and the fundamental understanding of Fe–N–C catalysts have improved over the past decade, there remains a need to differentiate the relative activity of different active sites. Toward this goal, our study is focused on characterizing the interactions between O 2 and a set of five structurally different Fe–N–C materials. Detailed characterization of the Fe speciation was performed with 57 Fe Mössbauer spectroscopy and soft X-ray absorption spectroscopy of the Fe L 3,2 -edge, whereas nitrogen chemical states were investigated with X-ray photoelectron spectroscopy (XPS). In addition to initial sXAS and XPS measurements performed in ultra-high vacuum (UHV), measurements were also performed (at the identical location) in an atmosphere of 100 mTorr of O 2 at 80 °C (O 2 -rich). XPS and sXAS results reveal the presence of several types of FeNxCy adsorption sites. FeNxCy sites that are proposed as the most active ones do not show significant change (based on the techniques used in this study) when their environment is changed from UHV to O 2 -rich. Correlation with Mössbauer and sXAS results suggests that this is most likely due to the persistence of strongly adsorbed O 2 molecules from their previous exposure to air. However, other species do show spectroscopic changes from UHV conditions to O 2 -rich. This implies that these sites have a weaker interaction with O 2 that results in their desorption in vacuum conditions and re-adsorption when exposed to the O 2 -rich environment. The nature of these weakly and strongly O 2 -adsorbing FeN x C y sites is discussed in the context of different synthetic and processing parameters employed to fabricate each of these five Fe–N–C materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Operando Infrared Nanospectroscopy of the Silicon/Electrolyte Interface during Initial Stages of Solid-Electrolyte-Interphase Layer Formation

The solid electrolyte interphase (SEI) is a critical component in Li-ion batteries; however, its nanoscale structure and composition and unstable nature make it difficult to characterize and ascertain primary functional mechanisms. We use operando nanoscale Fourier transform infrared spectroscopy (nano-FTIR) with a broadband synchrotron IR source to study the SEI formation on a thin-film Si electrode at nanometer-scale spatial resolution as a function of time and voltage. By probing the Si/carbonate electrolyte interface through a 25 nm-thick amorphous Si window/electrode, we detect molecular vibrational modes within a 10s of nanometers region adjacent to the Si surface and observe that PF6 – anions react to form LiF at 0.5 V. Spatially resolved nano-FTIR spectra showcase subtle nanoscale heterogeneities in the initial solid/liquid interface and the resulting deposited LiF. With its nanoscale resolution and high chemical specificity, operando nano-FTIR provides unique insights into the dynamics and heterogeneous formation of SEIs and opens opportunities for connecting nanoscale interfacial properties to bulk performance metrics.

Dopilka, Andrew↗
DOE OSTI2021

Recruiting Perovskites to Degrade Toxic Trinitrotoluene

Everybody knows TNT, the most widely used explosive material and a universal measure of the destructiveness of explosions. A long history of use and extensive manufacture of toxic TNT leads to the accumulation of these materials in soil and groundwater, which is a significant concern for environmental safety and sustainability. Reliable and cost-efficient technologies for removing or detoxifying TNT from the environment are lacking. Despite the extreme urgency, this remains an outstanding challenge that often goes unnoticed. We report here that highly controlled energy release from explosive molecules can be accomplished rather easily by preparing TNT–perovskite mixtures with a tailored perovskite surface morphology at ambient conditions. These results offer new insight into understanding the sensitivity of high explosives to detonation initiation and enable many novel applications, such as new concepts in harvesting and converting chemical energy, the design of new, improved energetics with tunable characteristics, the development of powerful fuels and miniaturized detonators, and new ways for eliminating toxins from land and water.

36 MATERIALS SCIENCE↗
NASA NTRS1967

Manned Venus Orbiting Mission

Manned orbiting stopover round trips to Venus are studied for departure dates between 1975 and 1986 over a range of trip times and stay times. The use of highly elliptic parking orbits at Venus leads to low initial weights in Earth orbit compared with circular orbits. For the elliptic parking orbit, the effect of constraints on the low altitude observation time on the initial weight is shown. The mission can be accomplished with the Apollo level of chemical propulsion, but advanced chemical or nuclear propulsion can give large weight reductions. The Venus orbiting mission weights than the corresponding Mars mission.

LAUNCH DATE↗
NASA NTRS1972

An implicit finite-difference solution to the viscous shock layer, including the effects of radiation and strong blowing

An implicit finite-difference scheme is developed for the fully coupled solution of the viscous, radiating stagnation-streamline equations, including strong blowing. Solutions are presented for both air injection and injection of carbon-phenolic ablation products into air at conditions near the peak radiative heating point in an earth entry trajectory from interplanetary return missions. A detailed radiative-transport code that accounts for the important radiative exchange processes for gaseous mixtures in local thermodynamic and chemical equilibrium is utilized in the study. With minimum number of assumptions for the initially unknown parameters and profile distributions, convergent solutions to the full stagnation-line equations are rapidly obtained by a method of successive approximations. Damping of selected profiles is required to aid convergence of the solutions for massive blowing. It is shown that certain finite-difference approximations to the governing differential equations stabilize and improve the solutions. Detailed comparisons are made with the numerical results of previous investigations. Results of the present study indicate lower radiative heat fluxes at the wall for carbonphenolic ablation than previously predicted.

Garrett, L. B.↗
NASA NTRS1987

Decoupled direct method for sensitivity analysis in combustion kinetics

An efficient, decoupled direct method for calculating the first order sensitivity coefficients of homogeneous, batch combustion kinetic rate equations is presented. In this method the ordinary differential equations for the sensitivity coefficients are solved separately from , but sequentially with, those describing the combustion chemistry. The ordinary differential equations for the thermochemical variables are solved using an efficient, implicit method (LSODE) that automatically selects the steplength and order for each solution step. The solution procedure for the sensitivity coefficients maintains accuracy and stability by using exactly the same steplengths and numerical approximations. The method computes sensitivity coefficients with respect to any combination of the initial values of the thermochemical variables and the three rate constant parameters for the chemical reactions. The method is illustrated by application to several simple problems and, where possible, comparisons are made with exact solutions and those obtained by other techniques.

Radhakrishnan, Krishnan↗
NASA NTRS1988

Accelerating the computation of steady state solutions for non-equilibrium, chemically reacting flow fields

The objective of the study is to develop a technique for accelerating the computation of steady state solutions for nonequilibrium chemically reacting flow fields using the time marching method. To achieve this, a better initial condition is introduced for the time marching scheme to achieve a faster convergence to the steady state solution. This is done by replacing the source terms of the original system of equations, which are responsible for the sitffness, by approximate source terms. It is shown that the saving in computation time increases in direct proportion to the stiffness of the flow model, with a factor of 10 increase in convergence rate observed for the models tested in this study.

Krispin, Jacob↗
NASA NTRS1990

Early results from the Cosmic Background Explorer (COBE)

The Cosmic Background Explorer, launched 18 Nov. 1989, has nearly completed its first full mapping of the sky with all three of its instruments: A Far Infrared Absolute Spectrometer (FIRAS) covering 0.1 to 10 mm, a set of Differential Microwave Radiometers (DMR) operating at 3.3, 5.7, and 9.6 mm, and a diffuse Infrared Background Experiment (DIRBE) spanning 1 to 300 microns in ten bands. A preliminary map of the sky derived from DIRBE data is presented. Initial cosmological implications include: a limit on the comptonization parameter of 0.001, on the chemical potential parameter of 0.01, a strong limit on the existence of a hot smooth intergalactic medium, and a confirmation that the dipole anisotropy has the spectrum expected from a Doppler shift of a blackbody. There are no significant anisotropies in the microwave sky detected, other than from our own galaxy and a cos theta dipole anisotropy whose amplitude and direction agree with previous data. At shorter wavelengths, the sky spectrum and anisotropies are dominated by emission from local sources of emission within our Galaxy and Solar System. Preliminary comparison of IRAS (Infrared Astronomical Satellite) and DRIBE sky brightnesses toward the ecliptic poles shows the IRAS values to be significantly higher than found by DRIBE at 100 microns. The presence of gain and zero point errors in the IRAS total brightness data is suggested. The spacecraft, instrument designs, and data reduction methods are described.

Mather, J. C.↗