A method of solving sets of nonlinear algebraic equations Progress report
Methods for solving nonlinear algebraic equations in computer programs for nuclear magnetic resonance spectroscopy
Adler, R. J.↗
SEARCH · Search NASA
Results for “computational spectroscopy”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
CARS measurements of temperature and species number density in supersonic combusting flow
A supersonic combustion burner has been probed by coherent anti-Stokes Raman Spectroscopy and the results compared with computational fluid dynamics. Simultaneous measurement of temperature, nitrogen number density and oxygen number density have been acquired throughout the external combustion region. Preliminary calculations have been made on this system to estimate the burner performance. Comparisons of these techniques are included.
Antcliff, Richard R.↗
Survey of infrared measurement techniques and computational methods in radiant heat transfer. transfer.
Survey of IR measurement techniques and computational methods in radiant heat transfer
MEASURING APPARATUS↗
Activation of H 2 O by ThO 2 – Experimental and Computational Studies
Here, a synergetic study that utilized anion photoelectron spectroscopy and high-level abinitio calculations has explored the activation of H 2 O molecules by ThO 2 – molecular anions. Both experiment and theory found conclusive evidence for said activation. In the experiments, this appeared as a tell-tale directional shift in the spectral profile of the anionic complex that ruled out physisorption,i.e., ThO 2 – (H 2 O), and implied chemisorption. In the computations, good agreement was found between the calculated and measured vertical detachment energies, and the atomic connectivity (the structure) of the resulting anionic complex was found to be [OTh(OH) 2 ] – .
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Utilizing Experimental-based Line Positions for Semi-empirical IR Line Lists
Molecular IR line lists computed from semi-empirically refined ab initio potential energy surface and high quality ab initio dipole moment surface may have line position accuracy typically within 0.01 - 0.05 cm−1. For high resolution spectroscopy databases, it is necessary to integrate the computed theoretical IR intensities with the line positions accurately determined from experiments and (or) reliably derived from Effective Hamiltonian models. However, it is not a trivial task, and the choices in reality are heavily contingent upon the coverage, consistency, and accuracy of the data available for a specific molecule or isotopologue. We will present several approaches applied to recent Ames IR line lists of CO 2 1, N 2 O 2 , and OCS to demonstrate how challenging such integration may become, and what we have learned From these projects. Discussions will focus on the relation between each different scenario and the corresponding choice or solution, including their advantages and limits, how the semi-empirical IR line lists can help, and what else may be needed for future improvements. We will emphasize that the “Theory+Experiment” synergy may still play significant role in the determination of the best line positions.
Effective Hamiltonian models↗
Real-time estimators for scattering observables: A full account of finite-volume errors for quantum simulation
The real-time correlators of quantum field theories can be directly probed through new approaches to simulation, such as quantum computing and tensor networks. This provides a new framework for computing scattering observables in lattice formulations of strongly interacting theories, such as lattice quantum chromodynamics. In this paper, we prove that the proposal of real-time estimators of scattering observables is universally applicable to all scattering observables of gapped quantum field theories. All finite-volume errors are exponentially suppressed, and the rate of this suppression is controlled by the regulator considered, namely, a displacement of the spectrum of the theory into the complex plane. A partial restoration of Lorentz symmetry by averaging over different boosts gives an additional suppression of finite volume errors. Our results also apply to the simulation of wave packet scattering, where a similar averaging is performed to construct the wave packets that regulate the finite volume effects. This result represents a necessary key step toward determining a broad class of scattering observables via quantum computing that are currently inaccessible via classical computing. Such observables are relevant for various applications, including hadron spectroscopy, hadron structure, and precision tests of the Standard Model. We also comment on potential applications of our results to traditional computational schemes.
Burbano, Ivan M. [University of California, Berkel↗
Models for Single–Site Heterogeneous Catalysts on Carbon: MoO 2 Epoxidation Catalyst Anchored to a Fullerene
Single-site molybdenum dioxo catalysts, fullerenol/MoO 2 , are prepared via grafting precursor (DME)MoO 2 Cl 2 onto a highly polyhydroxylated fullerene (ful) and an isomerically-pure and well-defined fullerene (ful*). These catalyst structures are characterized by ICP-OES, XPS, XANES, EXAFS, DRIFT, Raman, and NMR spectroscopy, and DFT. Mo 3d 5/2 XPS and Mo K-edge XANES assign the oxidation state as Mo(VI). Mo EXAFS data fitting reveals two Mo=O double and two Mo–O single bonds at distances of 1.7 and 1.9 Å, respectively, while an Mo=O stretchingl mode is observed at ~950 cm –1 by DRIFT and Raman spectroscopy. These data align well with DFT computational results, supporting the proposed catalyst structure as Fullerene(-μ-O-) 2 M(=O) 2 . Additionally, DFT provides insight into the energetically favorable grafting sites for an isomerically pure fullerenol. The scope of fullerenol/MoO 2 mediated alkene epoxidation includes abiotic alkenes, natural occurring terpenes, and conjugated olefins. For cyclooctene the rate law is first-order in [Mo], near first order in [olefin] and zero-order in [t-butyl hydroperoxide]. A plausible reaction mechanism involves peroxide addition first and then cyclooctene addition directly across the peroxo bond forming the epoxide product, consistent with DFT computation. Overall, fullerenol/MoO 2 shows promise as a sustainable and structurally well-defined system with versatile catalytic activity and good epoxidation recyclability.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
ROADRUNNER uranium nitride MiniFuel: Experimental design, fabrication and pre-irradiation baseline characterization for accelerated burnup testing
Uranium nitride (UN) is a promising fuel candidate for advanced reactor systems owing to its high uranium density and thermal conductivity; however, its qualification remains constrained by the scarcity of well-controlled irradiation performance data. Here, to address this limitation, the ROADRUNNER (Research On ADvancing the peRformance of UraNium Nitrides in Extreme enviRonments) campaign employs the MiniFuel platform in the High Flux Isotope Reactor (HFIR) to enable accelerated burnup irradiation testing under tightly controlled and largely isothermal conditions. This paper presents the experimental design, fuel fabrication, and pre-irradiation baseline characterization of the ROADRUNNER UN MiniFuel campaign. Thirty-six UN minidisc specimens were fabricated with systematically varied as-fabricated density (86–96% of theoretical density), carbon impurity content (961–5240 ppm), oxygen content (≤ ∼2000 ppm), and grain size (2.5–24 μm). The irradiation matrix spans nominal fuel temperatures of 873 K, 1173 K, and 1473 K and target burnups of 3.75%, 6.0%, and 7.5% fissions per initial metal atom (FIMA). Neutronic and thermal analyses were performed to define specimen-specific burnup accumulation and temperature histories, establishing the boundary conditions for subsequent in-pile behavior. Comprehensive pre-irradiation characterization—including dimensional metrology, density verification, impurity analysis, X-ray diffraction, Raman spectroscopy, scanning electron microscopy, X-ray computed tomography, and confocal profilometry—provides a detailed baseline for post-irradiation examination. Pre-irradiation data were further used to generate predictive estimates of fission gas release and swelling using existing empirical correlations. This quantitative comparison reveals substantial inter-model divergence at intermediate and elevated temperatures that exceeds propagated input uncertainties, highlighting structural gaps in the historical irradiation database. The ROADRUNNER irradiation campaign is currently underway in HFIR, with initial firs cycle completed in late 2025 and remaining targets scheduled through 2027. The experimental design and baseline dataset presented here establish the framework needed to interpret forthcoming post-irradiation measurements and to provide discriminating data for the validation and refinement of physics-based UN fuel performance models.
Lopes, Denise Adorno [Oak Ridge National Laborator↗
Symmetry-mediated quantum coherence of W 5+ spins in an oxygen-deficient double perovskite
Elucidating the factors limiting quantum coherence in real materials is essential to the development of quantum technologies. Here we report a strategic approach to determine the effect of lattice dynamics on spin coherence lifetimes using oxygen deficient double perovskites as host materials. In addition to obtaining millisecond T 1 spin-lattice lifetimes at T ~ 10 K, measurable quantum superpositions were observed up to room temperature. We determine that T 2 enhancement in Sr 2 CaWO 6-δ over previously studied Ba 2 CaWO 6-δ is caused by a dynamically-driven increase in effective site symmetry around the dominant paramagnetic site, assigned as W 5+ via electron paramagnetic resonance spectroscopy. Further, a combination of experimental and computational techniques enabled quantification of the relative strength of spin-phonon coupling of each phonon mode. This analysis demonstrates the effect of thermodynamics and site symmetry on the spin lifetimes of W 5+ paramagnetic defects, an important step in the process of reducing decoherence to produce longer-lived qubits.
36 MATERIALS SCIENCE↗
Support of Integrated Health Management (IHM) through Automated Analyses of Flowfield-Derived Spectrographic Data
Flow-field analysis techniques under continuing development at NASA's Marshall Space Flight Center are the foundation for a new type of health monitoring instrumentation for propulsion systems and a vast range of other applications. Physics, spectroscopy, mechanics, optics, and cutting-edge computer sciences merge to make recent developments in such instrumentation possible. Issues encountered in adaptation of such a system to future space vehicles, or retrofit in existing hardware, are central to the work. This paper is an overview of the collaborative efforts results, current efforts, and future plans.
Patrick, Marshall C.↗
Hydrogenation of polycyclic aromatic hydrocarbons as a factor affecting the cosmic 6.2 micron emission band
While many of the characteristics of the cosmic unidentified infrared (UIR) emission bands observed for interstellar and circumstellar sources within the Milky Way and other galaxies, can be best attributed to vibrational modes of the variants of the molecular family known as polycyclic aromatic hydrocarbons (PAH), there are open questions that need to be resolved. Among them is the observed strength of the 6.2 micron (1600 cm(-1)) band relative to other strong bands, and the generally low strength for measurements in the laboratory of the 1600 cm(-1) skeletal vibration band of many specific neutral PAH molecules. Also, experiments involving laser excitation of some gas phase neutral PAH species while producing long lifetime state emission in the 3.3 micron (3000 cm(-1)) spectral region, do not result in significant 6.2 micron (1600 cm(-1)) emission. A potentially important variant of the neutral PAH species, namely hydrogenated-PAH (H(N)-PAH) which exhibit intriguing spectral correlation with interstellar and circumstellar infrared emission and the 2175 A extinction feature, may be a factor affecting the strength of 6.2 micron emission. These species are hybrids of aromatic and cycloalkane structures. Laboratory infrared absorption spectroscopy augmented by density function theory (DFT) computations of selected partially hydrogenated-PAH molecules, demonstrates enhanced 6.2 micron (1600 cm(-1)) region skeletal vibration mode strength for these molecules relative to the normal PAH form. This along with other factors such as ionization or the incorporation of nitrogen or oxygen atoms could be a reason for the strength of the cosmic 6.2 micron (1600 cm(-1)) feature.
Cosmic Dust/analysis↗
High-Resolution NO2 Observations from the Airborne Compact Atmospheric Mapper: Retrieval and Validation
Nitrogen dioxide (NO2) is a short-lived atmospheric pollutant that serves as an air quality indicator and is itself a health concern. The Airborne Compact Atmospheric Mapper (ACAM) was flown on board the NASA UC-12 aircraft during the Deriving Information on Surface Conditions from Column and Vertically Resolved Observations Relevant to Air Quality Maryland field campaign in July 2011. The instrument collected hyperspectral remote sensing measurements in the 304-910 nm range, allowing daytime observations of several tropospheric pollutants, including nitrogen dioxide (NO2), at an unprecedented spatial resolution of 1.5 × 1.1 sq. km. Retrievals of slant column abundance are based on the differential optical absorption spectroscopy method. For the air mass factor computations needed to convert these retrievals to vertical column abundance, we include high-resolution information for the surface reflectivity by using bidirectional reflectance distribution function data from the Moderate Resolution Imaging Spectroradiometer. We use high-resolution simulated vertical distributions of NO2 from the Community Multiscale Air Quality and Global Modeling Initiative models to account for the temporal variation in atmospheric NO2 to retrieve middle and lower tropospheric NO2 columns (NO2 below the aircraft). We compare NO2 derived from ACAM measurements with in situ observations from NASA's P-3B research aircraft, total column observations from the ground-based Pandora spectrometers, and tropospheric column observations from the space-based Ozone Monitoring Instrument. The high-resolution ACAM measurements not only give new insights into our understanding of atmospheric composition and chemistry through observation of subsampling variability in typical satellite and model resolutions, but they also provide opportunities for testing algorithm improvements for forthcoming geostationary air quality missions.
Lamsal, L. N.↗
Orion Artemis I As Flown MMOD Analysis
Introduction The Lockheed Martin Orion spacecraft conducted the Artemis I flight around the Moon from November 16 through December 11, 2022. After the flight, an engineer from the NASA Johnson Space Center (JSC) Hypervelocity Impact Technology (HVIT) Group performed a Micrometeoroid and Orbital Debris MMOD analysis using the Bumper 3 risk assessment tool to predict the number of small impacts that would likely have occurred during the mission. Separately, a team from the same group inspected the Orion capsule for hypervelocity impact damage features. The results of the inspection were compared to those of the analysis to aid in improving the analysis, including the environment models. Scope of Work The spacecraft geometry model was created by Lockheed Martin during construction of the Artemis I Orion vehicle based on Computer Aided Design (CAD) models of the vehicle. New hypervelocity impact testing was performed to verify Ballistic Limit Equations (BLEs) used in the analysis to link impactor size and damage to the Thermal Protection System (TPS). The exact trajectory flown was recorded during the flight, including vehicle attitude. This data was used in conjunction with the ORDEM 3.2 and MEM 3 environment modeling tools to create models of particle flux impacting the spacecraft throughout the mission. Meteoroid shower forecast information was also included to account for additional particle flux associated with meteoroid showers. Inspection of the Orion capsule included the Backshell thermal tiles and the tape covering it, windows, fabric thermal materials, and small areas of other materials. Potential MMOD damage found was characterized using various techniques, including optical microscopy, computed tomography scanning, and X-ray spectroscopy. Findings The number of craters found in the Backshell tile, and their size distribution, matches well with the Bumper analysis prediction. Tape, window, and other material impacts recorded similarly align to Bumper analysis predictions. Conclusions and Recommendations This comparison of analysis with inspection of the hardware provides valuable insight into the MMOD environment and how accurately analysis tools assess the impact risk to spacecraft. As this was the first large, non-ablative returned surface from a lunar mission, this analysis extends the MMOD community’s insight beyond low Earth orbit into cis-lunar space.
MMOD↗
Orion Artemis I As Flown MMOD Analysis
Introduction The Lockheed Martin Orion spacecraft conducted the Artemis I flight around the Moon from November 16 through December 11, 2022. After the flight, an engineer from the NASA Johnson Space Center (JSC) Hypervelocity Impact Technology (HVIT) Group performed a Micrometeoroid and Orbital Debris MMOD analysis using the Bumper 3 risk assessment tool to predict the number of small impacts that would likely have occurred during the mission. Separately, a team from the same group inspected the Orion capsule for hypervelocity impact damage features. The results of the inspection were compared to those of the analysis to aid in improving the analysis, including the environment models. Scope of Work The spacecraft geometry model was created by Lockheed Martin during construction of the Artemis I Orion vehicle based on Computer Aided Design (CAD) models of the vehicle. New hypervelocity impact testing was performed to verify Ballistic Limit Equations (BLEs) used in the analysis to link impactor size and damage to the Thermal Protection System (TPS). The exact trajectory flown was recorded during the flight, including vehicle attitude. This data was used in conjunction with the ORDEM 3.2 and MEM 3 environment modeling tools to create models of particle flux impacting the spacecraft throughout the mission. Meteoroid shower forecast information was also included to account for additional particle flux associated with meteoroid showers. Inspection of the Orion capsule included the Backshell thermal tiles and the tape covering it, windows, fabric thermal materials, and small areas of other materials. Potential MMOD damage found was characterized using various techniques, including optical microscopy, computed tomography scanning, and X-ray spectroscopy. Findings The number of craters found in the Backshell tile, and their size distribution, matches well with the Bumper analysis prediction. Tape, window, and other material impacts recorded similarly align to Bumper analysis predictions. Conclusions and Recommendations This comparison of analysis with inspection of the hardware provides valuable insight into the MMOD environment and how accurately analysis tools assess the impact risk to spacecraft. As this was the first large, non-ablative returned surface from a lunar mission, this analysis extends the MMOD community’s insight beyond low Earth orbit into cis-lunar space.
MMOD↗
Empirical InfraRed Line Lists for Five SO2 Isotopologues: 32/33/34/36S16O2 and 32S18O2
Using the latest published, empirically refined potential energy surface (PES) Ames-1 and purely ab initio CCSD(T)/aug-cc-pVQZ dipole moment surface (DMS), we have computed Infrared line lists for five symmetric isotopologues of sulfur dioxide: 32S16O2 (626), 33S16O2 (636), 34S16O2 (646), 36S16O2 (666), and 32S18O2 (828). The line lists are based on J=0-80 rovibrational variational calculations with E’ ≤ 8000 cm-1. The 34S16O2 and 33S16O2 line lists are compared to the experiment-based models in the HIgh-resolution TRANsmission molecular absorption database (HITRAN2012, http://www.cfa.harvard.edu/hitran/) and the Cologne Database for Molecular Spectroscopy, CDMS (http://www.astro.uni-koeln.de/cdms/). The accuracy for computed 646 band origins is similar to what has been reported for the main isotopologue, i.e. 0.01 – 0.03 cm-1 for bands up to 5500 cm-1. For rovibrational transitions, the 646 line position and intensity deviation patterns are much simpler and more self-consistent than those of the main isotopologue 626. The discrepancies are mainly found for higher Ka/J transitions. 626 and 646 exhibit comparable line position and intensity agreement for lower Ka/J transitions. The line position deviations for the 636 purely rotational band are parallel to those of 626 and 646, while its line intensity deviations do not show branching patterns as we found in the 626 and 646 cases. Predictions for the other minor isotopologues are expected to exhibit similar accuracy. These line lists are accurate enough to provide alternatives for missing bands of 626 and the minor isotopologues. It may significantly facilitate the laboratory spectroscopic measurement and analysis, as well as to identify these isotopologues in various astrophysical environments.
Sulfur Dioxide↗
Eddy current correction in volume-localized MR spectroscopy
The quality of volume-localized magnetic resonance spectroscopy is affected by eddy currents caused by gradient switching. Eddy currents can be reduced with improved gradient systems; however, it has been suggested that the distortion due to eddy currents can be compensated for during postprocessing with a single-frequency reference signal. The authors propose modifying current techniques for acquiring the single-frequency reference signal by using relaxation weighting to reduce interference from components that cannot be eliminated by digital filtering alone. Additional sequences with T1 or T2 weighting for reference signal acquisition are shown to have the same eddy current characteristics as the original signal without relaxation weighting. The authors also studied a new eddy current correction method that does not require a single-frequency reference signal. This method uses two free induction decays (FIDs) collected from the same volume with two sequences with opposite gradients. Phase errors caused by eddy currents are opposite in these two FIDs and can be canceled completely by combining the FIDs. These methods were tested in a phantom. Eddy current distortions were corrected, allowing quantitative measurement of structures such as the -CH = CH- component, which is otherwise undetectable.
NASA Discipline Musculoskeletal↗
Novel Relativistic Electronic Structure Theories for Actinide-Containing Compounds
Actinides of importance to basic energy sciences contain electrons moving at speed comparable to the speed of light. Reliable computational simulation of these electrons and hence actinide chemistry requires accurate description of relativistic effects. The present project advances computational actinide chemistry with development of new methodologies, algorithms, and computer programs in relativistic quantum chemistry, as well as applications to actinide chemistry and spectroscopy. A new “electrons-only” exact two-component approach has been developed to provide efficient treatments of relativistic effects, while maintaining chemical accuracy. New computational algorithms developed here extend the applicability of relativistic electron-correlation methods to larger molecules. The method-development work in this project also features the first implementation of analytic gradient technique for relativistic electron-correlation methods, which provides significantly enhanced ability to compute properties for molecules containing actinides. The applicability and usefulness of these new methods and computer programs have been demonstrated in calculations of actinide-containing molecules to facilitate understanding of actinide chemistry and spectroscopy.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Research reports: 1990 NASA/ASEE Summer Faculty Fellowship Program
A collection of technical reports on research conducted by the participants in this program is presented. The topics covered include: human-computer interface software, multimode fiber optic communication links, electrochemical impedance spectroscopy, rocket-triggered lightning, robotics, a flammability study of thin polymeric film materials, a vortex shedding flowmeter, modeling of flow systems, monomethyl hydrazine vapor detection, a rocket noise filter system using digital filters, computer programs, lower body negative pressure, closed ecological systems, and others. Several reports with respect to space shuttle orbiters are presented.
Anderson, Loren A.↗