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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 NTRS1959

Interactions Between Ground-State Nitrogen Atoms and Molecules

Potential-energy curves for nitrogen atom (N-N) interactions corresponding to the X (1)Sigma(sup +, sub g), A (3)Sigma(sup +, sub u), (5)Sigma(sup +, sub g), (7)Sigma(sup +, sub u), B (3) Pi(sub g), C (3)(Pi(su u)and a (1)Pi(sub g) states of the nitrogen molecule N2 as well as curves for the atom-molecules (N-N2) and molecule-molecule (N2-N2) interactions have been calculated. All calculations have been based as nearly as possible on experimental data, including spectroscopically determined vibrational energy levels, scattering cross sections of atomic beams in gases, and measured vibrational relaxation times. In cases where experimental data were not available, approximate quantum-mechanical calculations have been made. Results obtained by these various methods are remarkably consistent with one another and are believed to have good accuracy.

Vanderslice, Joseph T.↗
NASA NTRS2012

Mass Spectrometric Studies of Oxides

Current studies at NASA Glenn on oxide thermodynamics are discussed. Previous studies on the vaporization of B2O3 in reducing atmospheres led to inconsistent studies when B was used as a reductant. It is shown that liquid B2O3 does not wet B and a clear phase separation was noted in the Knudsen cell. This problem was solved by using FeB and Fe2B to supply a different and constant activity of B. The thermodynamic data thus derived are compared to quantum chemical composite calculations. A major problem in high temperature mass spectrometry is the determination of accurate ionization cross sections, particularly for molecules. The method of Deutsch and Mark shows promise and some sample calculations are discussed. Finally current studies on the thermodynamics of rare earth silicates are discussed. Here the problems are obtaining a measurable signal from SiO2 vaporization and non-equilibrium vaporization. The use of a Ta reducing agent provides a stronger signal, which is related to silica activity. The Whitman-Motzfeld relation adapted to KEMS measurements is applied to obtain equilibrium pressures.

Jacobson, Nathan S.↗
NASA NTRS1960

Energies of Various Interactions Between Hydrogen and Helium Atoms and Ions

A compilation is made of those interactions between hydrogen and helium atoms and ions whose potential curves are well established by virtue of being based on experimental data or on essentially exact quantum-mechanical calculations. These potential curves have been fitted with well-known empirical forms which should be useful in calculations of transport properties involving these interactions.

Fallon, Robert J.↗
DOE OSTI2024

cclib 2.0: An updated architecture for interoperable computational chemistry

Interoperability in computational chemistry is elusive, impeded by the independent development of software packages and idiosyncratic nature of their output files. The cclib library was introduced in 2006 as an attempt to improve this situation by providing a consistent interface to the results of various quantum chemistry programs. The shared API across programs enabled by cclib has allowed users to focus on results as opposed to output and to combine data from multiple programs or develop generic downstream tools. Initial development, however, did not anticipate the rapid progress of computational capabilities, novel methods, and new programs; nor did it foresee the growing need for customizability. Here, we recount this history and present cclib 2, focused on extensibility and modularity. We also introduce recent design pivots—the formalization of cclib’s intermediate data representation as a tree-based structure, a new combinator-based parser organization, and parsed chemical properties as extensible objects.

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

Analog-to-digital converter based on voltage-controlled superconducting devices

The increasing demand for cryogenic electronics in superconducting and quantum computing systems calls for ultra-energy-efficient data conversion architectures that remain functional at deep cryogenic temperatures. Here, in this work, we present the first design of a voltage-controlled superconducting flash analog-to-digital converter (ADC) based on a voltage-controlled quantum-enhanced Josephson junction field-effect transistor (JJFET). Exploiting its strong gate tunability and transistor-like behavior, the JJFET offers a scalable alternative to conventional current-controlled superconducting devices while aligning naturally with CMOS-style design methodologies. Building on our previously developed Verilog-A compact model calibrated to experimental data, we design and simulate a three-bit JJFET-based flash ADC targeted for integration within cryogenic control and readout circuitry in quantum computing. The core comparator block is realized through careful bias current selection and augmented with a three-terminal nanocryotron to precisely define reference voltages. Cascaded JJFET comparators ensure robust voltage gain, cascadability, and logic-level restoration across stages. Simulation results demonstrate accurate quantization behavior with ultra-low power dissipation, underscoring the feasibility of voltage-driven superconducting mixed-signal circuits. This work establishes a critical step toward unifying superconducting logic and data conversion, paving the way for scalable cryogenic architectures in quantum–classical co-processors, low-power artificial intelligence accelerators, and next-generation energy-constrained computing platforms.

Analog-to-digital converter↗
DOE OSTI2025

Data-Driven Kinetic Reaction Networks for Separation Chemistry

Understanding complex, multistep chemical reactions at the molecular level is a major challenge whose solution would greatly benefit the design and optimization of numerous chemical processes. The separation of rare-earth (4f) and actinide (5f) elements is an example where improving our chemical understanding is important for designing and optimizing new chemistries, even with a limited number of observations. Here, in this work, we leverage data-driven artificial intelligence and machine-learning approaches to develop kinetic reaction networks that describe the liquid–liquid extraction mechanism of uranium using N,N-di-2-ethylhexyl-isobutyramide (DEHiBA). Specifically, we compare and contrast the properties of two classes of models: (1) purely data-driven models that are regularized using chemistry-agnostic, L1 regression and (2) chemistry-informed models that are regularized using relative reaction energies provided by quantum mechanical calculations. We observe that purely data-driven models are unbiased, simple, and accurate in their predictions of experimental measurements when provided with sufficient data but are difficult to fully constrain and interpret. In contrast, chemistry-informed models exhibit significantly improved chemical interpretability and consistency, providing a detailed description of the separation process while achieving high accuracy through ensemble averaging. Overall, the dominant species predicted to be extracted into the organic phase is UO 2 (NO 3 ) 2 (DEHiBA) 2 , agreeing with experimental slope analysis, thermodynamic modeling, EXAFS, and crystal structures. This work demonstrates that leveraging the fundamental structure of the problem can lead to efficient learning schemes that provide both accurate predictions and chemical insights at a low computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Aeronomical determinations of the quantum yields of O (1S) and O (1D) from dissociative recombination of O2(+)

Data from the visible-airglow experiment on the Atmosphere Explorer-E satellite have been used to determine the quantum yields of O (1S) and O (1D) from the dissociative recombination of O2(+) based on a constant total recombination rate from each vibrational level. A range of values between 0.05 and 0.18 has been obtained for the quantum yield of O (1S) and shows a positive correlation with the extent of the vibrational excitation of O2(+). The quantum yield of O (1D) has been measured to be 0.9 + or - 0.2, with no apparent dependence on the vibrational distribution of O2(+).

Yee, Jeng-Hwa↗
NASA NTRS2006

Isotopic Dependence of GCR Fluence behind Shielding

In this paper we consider the effects of the isotopic composition of the primary galactic cosmic rays (GCR), nuclear fragmentation cross-sections, and isotopic-grid on the solution to transport models used for shielding studies. Satellite measurements are used to describe the isotopic composition of the GCR. For the nuclear interaction data-base and transport solution, we use the quantum multiple-scattering theory of nuclear fragmentation (QMSFRG) and high-charge and energy (HZETRN) transport code, respectively. The QMSFRG model is shown to accurately describe existing fragmentation data including proper description of the odd-even effects as function of the iso-spin dependence on the projectile nucleus. The principle finding of this study is that large errors (+/-100%) will occur in the mass-fluence spectra when comparing transport models that use a complete isotopic-grid (approx.170 ions) to ones that use a reduced isotopic-grid, for example the 59 ion-grid used in the HZETRN code in the past, however less significant errors (<+/-20%) occur in the elemental-fluence spectra. Because a complete isotopic-grid is readily handled on small computer workstations and is needed for several applications studying GCR propagation and scattering, it is recommended that they be used for future GCR studies.

Cucinotta, Francis A.↗
NASA NTRS2006

Long-Wavelength Infrared (LWIR) Quantum Dot Infrared Photodetector (QDIP) Focal Plane Array

We have exploited the artificial atomlike properties of epitaxially self-assembled quantum dots for the development of high operating temperature long wavelength infrared (LWIR) focal plane arrays. Quantum dots are nanometer-scale islands that form spontaneously on a semiconductor substrate due to lattice mismatch. QDIPs are expected to outperform quantum well infrared detectors (QWIPs) and are expected to offer significant advantages over II-VI material based focal plane arrays. QDIPs are fabricated using robust wide bandgap III-V materials which are well suited to the production of highly uniform LWIR arrays. We have used molecular beam epitaxy (MBE) technology to grow multi-layer LWIR quantum dot structures based on the InAs/InGaAs/GaAs material system. JPL is building on its significant QWIP experience and is basically building a Dot-in-the-Well (DWELL) device design by embedding InAs quantum dots in a QWIP structure. This hybrid quantum dot/quantum well device offers additional control in wavelength tuning via control of dot-size and/or quantum well sizes. In addition the quantum wells can trap electrons and aide in ground state refilling. Recent measurements have shown a 10 times higher photoconductive gain than the typical QWIP device, which indirectly confirms the lower relaxation rate of excited electrons (photon bottleneck) in QDPs. Subsequent material and device improvements have demonstrated an absorption quantum efficiency (QE) of approx. 3%. Dot-in-the-well (DWELL) QDIPs were also experimentally shown to absorb both 45 deg. and normally incident light. Thus we have employed a reflection grating structure to further enhance the quantum efficiency. JPL has demonstrated wavelength control by progressively growing material and fabricating devices structures that have continuously increased in LWIR response. The most recent devices exhibit peak responsivity out to 8.1 microns. Peak detectivity of the 8.1 micrometer devices has reached approx. 1 x 10(exp 10) Jones at 77 K. Furthermore, we have fabricated the first long-wavelength 640x512 pixels QDP focal plane array. This QDIP focal plane may has produced excellent infrared imagery with noise equivalent temperature difference of 40 mK at 60K operating temperature. In addition, we have managed to increase the quantum efficiency of these devices from 0.1% (according to the data published in literature) to 20% in discrete devices. This is a factor of 200 increase in quantum efficiency. With these excellent results, for the first time QDIP performance has surpassed the QWIP performance. Our goal is to operate these long-wavelength detectors at much higher operating temperature than 77K which can be passively achieved in space. This will be a huge leap in high performance infrared detectors specifically applicable to space science instruments.

infrared imaging↗
NASA NTRS1988

The laboratory millimeter- and submillimeter-wave spectrum of the first two excited torsional states of (C-13)H3OH

The rotational-torsional spectrum of (C-13)H3OH is presented in both the symmetric and degenerate substates of the first two excited torsional states. Of the new transitions reported, 122 lines are from the v(t) = 1 torsional state and 110 lines are from the v(t) = 2 torsional state, and all are confined to the rotational quantum number J = 8 or less. The data are combined with previously reported millimeter and submillimeter data for the v(t) = 0 torsional state and 44 previously measured excited torsional state lines to form a global data set of 596 transitions, which is analyzed and fitted using an extended internal axis method. The fit results in an overall rms deviation of 1.98 MHz. The spectral constants generated by the fit are used to predict an additional 123 lines of (C-13)H3OH in the v(t) = 1,2 excited torsional states with frequencies up to 612 GHz and rotational quantum number J = 11 or less.

Anderson, Todd↗
DOE OSTI2025

Search for heavy pseudoscalar and scalar bosons decaying to a top quark pair in proton–proton collisions at $\sqrt{s}$ = 13 TeV

A search for pseudoscalar or scalar bosons decaying to a top quark pair ($\textrm{t}$$\bar{\textrm{t}}$) in final states with one or two charged leptons is presented. The analyzed proton–proton collision data was recorded at $\sqrt{s}$ = 13 TeV by the CMS experiment at the CERN LHC and corresponds to an integrated luminosity of 138 fb -1 . The invariant mass $m_{{\textrm{t}}{\bar{\textrm{t}}}}$ of the reconstructed $\textrm{t}$$\bar{\textrm{t}}$ system and variables sensitive to its spin and parity are used to discriminate against the standard model background. Interference between pseudoscalar or scalar boson production and the standard model $\textrm{t}$$\bar{\textrm{t}}$ continuum is included, leading to peak-dip structures in the $m_{{\textrm{t}}{\bar{\textrm{t}}}}$ distribution. An excess of the data above the background prediction, based on perturbative quantum chromodynamics (QCD) calculations, is observed near the kinematic $\textrm{t}$$\bar{\textrm{t}}$ production threshold, while good agreement is found for high $m_{{\textrm{t}}{\bar{\textrm{t}}}}$. The data are consistent with the background prediction if the contribution from a simplified model of a color-singlet $^1\textrm{S}^{|1|}_0$ ${{\textrm{t}}{\bar{\textrm{t}}}}$ quasi-bound state $η_{\textrm{t}}$, inspired by nonrelativistic QCD, is added. Upper limits at 95% confidence level are set on the coupling between the pseudoscalar or scalar bosons and the top quark for boson masses in the range 365–1000 GeV, relative widths between 0.5% and 25%, and two background scenarios with or without $η_{\textrm{t}}$ contribution.

CMS↗
NASA NTRS2023

Quantum Image Denoising: A Framework via Boltzmann Machines, QUBO, and Quantum Annealing

We investigate a framework for binary image denoising via restricted Boltzmann machines (RBMs) that introduces a denoising objective in quadratic unconstrained binary optimization (QUBO) form and is well-suited for quantum annealing. The denoising objective is attained by balancing the distribution learned by a trained RBM with a penalty term for derivations from the noisy image. We derive the statistically optimal choice of the penalty parameter assuming the target distribution has been well-approximated, and further suggest an empirically supported modification to make the method robust to that idealistic assumption. We also show under additional assumptions that the denoised images attained by our method are, in expectation, strictly closer to the noise-free images than the noisy images are. While we frame the model as an image denoising model, it can be applied to any binary data. As the QUBO formulation is well-suited for implementation on quantum annealers, we test the model on a D-Wave Advantage machine, and also test on data too large for current quantum annealers by approximating QUBO solutions through classical heuristics.

restricted Boltzmann machine↗
NASA NTRS1975

Vibrational intensity distributions in the photoelectron spectrum of hydrogen

The intensity distribution over the H2(+) vibrational levels up to a quantum number of 15 was measured for H2 photoelectron spectra at a photon wavelength of 584 A. The data show reasonable agreement with recent calculations only in the quantum number of 0 through 8. The higher levels are populated significantly lower than predicted by theory.

Gardner, J. L.↗
NASA NTRS1976

Analysis of simultaneous Skylab and ground based flare observations

HeI and HeII resonance line data from Skylab were reduced, analyzed and compared with HeI D3 line intensities taken simultaneously from the Lockheed Rye Canyon Solar Observatory. Computer codes were developed for the calculation of total He line intensities and line profiles from model flare regions. These codes incorporate simultaneous solution of the line and continuum transport equations as needed together with the statistical equilibrium equations for a 30 level HeI, HeII, HeIII system. The energy level model consists of all terms through principal quantum number four. Interpretation of the observed data in terms of these parametric solutions and with simultaneous solution of the transport equations are discussed.

Kulander, J. L.↗
NASA NTRS1973

A study of marine luminescence signatures, part 1

Fluorescent excitation and emission spectral data on chlorophyll and Gelbstoff in natural sea waters from the Atlantic, Gulf, and Pacific coasts show that algae particulates are totally absorbing over much of the near ultraviolet and visible spectra and act approximately as quantum counters; plant pigments absorb energy and transfer a large portion to chlorophyll where some fraction is emitted as chlorophyll fluorescence. Gelbstoff data do not exhibit quantum counter action because of their low concentration. It is concluded that luminescence data of natural sea waters are useful in monitoring algal and Gelbstoff as well as pollutant concentrations.

Hornig, A. W.↗
DOE OSTI2025

Meteorological Conditions in Urban Sites in Knoxville, USA. 2023

This 2023 dataset, which contains four csv files, reports hourly air temperature, wind speed, solar radiation, incident short wave, reflected short wave, incident long wave, emitted long wave, net radiation, and photosynthetically active radiation (PAR) data measured in urban parks in Knoxville, Tennessee, USA. The sites include Cumberland Estates Park (CEP), Socially Equal Energy Efficient Development (SEEED), West Hills (WHP), and Victor Ashe Park (VAP). Air temperature, wind speed and direction, and solar radiation data were obtained from a METER ATMOS 41 All-in-One Weather Station (Pullman, Washington, USA). Incident and emitted radiation (shortwave and longwave) measurements were made using an Apogee (Logan, Utah, USA) net radiometer (Model SN-500-SS). The SQ-521 Full-Spectrum Quantum sensor (Apogee Instruments, Inc) recorded the PAR. The measurement data for CEP, SEEED, and VAP started on July 1, 2023, while WHP started on August 26, 2023. All measurement ended on December 31, 2023. This work is a part of a larger study which investigates the impact of soil moisture and plant evapotranspiration on ambient temperature and relative humidity in several city parks in Knoxville, Tennessee.

Salvador, Christian [ORNL] (ORCID:0000000283287777↗
DOE OSTI2026

Meteorological Conditions in Urban Sites in Knoxville, USA. 2025

This 2025 dataset, which contains five csv files, reports hourly air temperature, wind speed, solar radiation, incident short wave, reflected short wave, incident long wave, emitted long wave, net radiation, and photosynthetically active radiation (PAR) data measured in urban parks in Knoxville, Tennessee, USA. The sites include Cumberland Estates Park (CEP), Socially Equal Energy Efficient Development (SEEED), West Hills Park (WHP), West View Park (WVP), and Victor Ashe Park (VAP). Air temperature, wind speed, and solar radiation data were obtained from a METER ATMOS 41 All-in-One Weather Station (Pullman, Washington, USA). Incident and emitted radiation (shortwave and longwave) measurements were made using an Apogee (Logan, Utah, USA) net radiometer (Model SN-500-SS). The SQ-521 Full-Spectrum Quantum sensor (Apogee Instruments, Inc) recorded the PAR. The measurement data for all the sites started on January 1, 2025. and all measurement ended on December 31, 2025. This work is a part of a larger study which investigates the impact of soil moisture and plant evapotranspiration on ambient temperature and relative humidity in several city parks in Knoxville, Tennessee.

Salvador, Christian [ORNL] (ORCID:0000000283287777↗