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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Numerical simulations of cometary dust

Most observations of comets are done photometrically or spectrophotometrically. The interpretation of the aperture-averaged flux is relatively simple for an isotropic, radially expanding coma of infinite extent - the canonical model. However, the interpretation of the observations is not so clear when the motion of the dust is affected by radiation pressure, or when the emission is time-varying and anisotropic. For example, in a sample of CCD images of 10 comets, Jewitt and Meech (1987, Ap.J. 317, 992) found that the photometric profiles of only three comets were consistent, within the observational errors, with the profiles predicted form the canonical model. Photometric observations with large apertures, however, seem to suggest that the canonical model may be quite adequate (c.f. Osip, Schleicher, and Millis, 1992, Icarus 98, 115). The dust itself is characterized by a size distribution, with size dependencies on the expansion velocity, the scattered and thermal radiation, the response to radiation pressure, and probably the density. How good then are the approximations normally used in determining the production rates of the dust when these effects are present? As part of a program to better understand the dynamics of cometary dust and gas, a computer program has been developed which numerically simulates the emission of both dust and gas from a tilted rotating nucleus.

Lien, David J.↗
NASA NTRS1993

On the electric field model for an open magnetosphere

We have developed a new canonical separator line type magnetospheric magnetic field and electric field model for use in magnetospheric calculations, we determine the magnetic and electric field by controlling the reconnection rate at the subsolar magnetopause. The model is applicable only for purely southward interplanetary magnetic field (IMF). We have obtained a more realistic magnetotail configuration by applying a stretch transformation to an axially symmetric field solution. We also discuss the Stern singularity in which there is an electric field singlarity in the canonical separate line models for B(sub y) not = to 0 by using a new technique that solves for the electric field along a field line directly instead of determining it by a potential mapping. The singularity not only causes an infinite electric field on the polar cap, but also causes the boundary conditions at plus infinity and minus infinity in the solar wind to contradict each other. This means that the canonical separator line models do not represent the open magnetosphere well, except for the case of purely southward IMF.

Wang, Zhi↗
NASA NTRS2001

Error Estimation of An Ensemble Statistical Seasonal Precipitation Prediction Model

This NASA Technical Memorandum describes an optimal ensemble canonical correlation forecasting model for seasonal precipitation. Each individual forecast is based on the canonical correlation analysis (CCA) in the spectral spaces whose bases are empirical orthogonal functions (EOF). The optimal weights in the ensemble forecasting crucially depend on the mean square error of each individual forecast. An estimate of the mean square error of a CCA prediction is made also using the spectral method. The error is decomposed onto EOFs of the predictand and decreases linearly according to the correlation between the predictor and predictand. Since new CCA scheme is derived for continuous fields of predictor and predictand, an area-factor is automatically included. Thus our model is an improvement of the spectral CCA scheme of Barnett and Preisendorfer. The improvements include (1) the use of area-factor, (2) the estimation of prediction error, and (3) the optimal ensemble of multiple forecasts. The new CCA model is applied to the seasonal forecasting of the United States (US) precipitation field. The predictor is the sea surface temperature (SST). The US Climate Prediction Center's reconstructed SST is used as the predictor's historical data. The US National Center for Environmental Prediction's optimally interpolated precipitation (1951-2000) is used as the predictand's historical data. Our forecast experiments show that the new ensemble canonical correlation scheme renders a reasonable forecasting skill. For example, when using September-October-November SST to predict the next season December-January-February precipitation, the spatial pattern correlation between the observed and predicted are positive in 46 years among the 50 years of experiments. The positive correlations are close to or greater than 0.4 in 29 years, which indicates excellent performance of the forecasting model. The forecasting skill can be further enhanced when several predictors are used.

Shen, Samuel S. P.↗
NASA NTRS2009

Five Millennium Catalog of Lunar Eclipses: -1999 to +3000 (2000 BCE to 3000 CE)

This catalog is a supplement to the "FiveMillenniumCanonofLunarEclipses." It includes additional information for each eclipse that could not be included in the original publication because of size limits. The data tabulated for each eclipse include the catalog number, canon plate number, calendar date, Terrestrial Dynamical Time of greatest eclipse, (Delta)T, lunation number, Saros number, eclipse type, Quincena Solar Eclipse parameter, gamma, penumbral and umbral eclipse magnitudes, durations of penumbral, partial and total eclipse phases, and geographic coordinates of greatest eclipse (latitude and longitude). The Canon and the Catalog both use the same solar and lunar ephemerides as well as the same values of (Delta)T. This 1-to-1 correspondence between them will enhance the value of each. The researcher may now search, evaluate, and compare eclipses graphically (Canon) or textually (Catalog).

Espenak, Fred↗
NASA NTRS2019

Encounter-Based Simulation Architecture for Detect-And-Avoid Modeling

This paper presents an encounter-based simulation architecture developed at NASA to facilitate flexible and efficient Detect and Avoid modeling in parametric or tradespace studies on large data sets. The basic premise of this tool is that large-scale input data can be reduced to a set of `canonical encounters' and that using the reduced data in simulations does not lead to loss of fidelity. A canonical encounter is specified as ownship and intruder flight portions potentially resulting in a loss of well clear along with a set of properties that characterize the encounter. The advantages of using canonical encounters include faster simulations, reduced memory footprint, ability to select encounters based on user-specified criteria, shared encounters across multiple teams, peer-reviewed encounters, and a better understanding of the input data set, to name a few.

MOPS↗
NASA NTRS2018

The Use of MERRA-2 Near Surface Meteorology to Understand the Behavior of Planetary Boundary Layer Heights Derived from Wind Profiler Data over the US Great Plains

The atmospheric general circulation model (GCM) that underlies the MERRA-2 reanalysis includes a suite of physical parameterizations that describe the processes that occur in the planetary boundary layer (PBL). The data assimilation system assures that the atmospheric state variables used as input to these parameterizations are constrained to the best fit to all of the available observations. Many studies, however, have shown that the GCM-based estimates of MERRA-2 PBL heights are biased high, and so are not reliable for boundary layer studies.A 20-year record of PBL heights was derived from Wind Profiler (WP) backscatter data measured at a wide network of stations throughout the US Great Plains and has been validated against independent estimates. The behavior of these PBL heights shows geographical and temporal variations that are difficult to attribute to particular physical processes without additional information that are not part of the observational record.In the present study, we use information on physical processes from MERRA-2 to understand the behavior of the WP derived PBL heights. The behavior of the annual cycle of both MERRA-2 and WP PBL heights shows four classes of behavior: (i) canonical, characterized by a monthly progression in PBL height that follows the solar insolation, (ii) double peak, characterized by canonical behavior that is interrupted by a minimum in July, (iii) late peak, characterized by a suppressed heights in May and June, and return to canonical in July and August, and (iv) early peak where the PBL height rises with solar insolation but is suppressed later in the summer. The explanation for these behaviors and the relationship to local precipitation, temperature, sensible and latent heat fluxes, net radiation and aerosol load is articulated using information from MERRA-2.

Salmun, Haydee↗
NASA NTRS2019

Encounter-Based Simulation Architecture for Detect and Avoid Modeling

This paper presents an encounter-based simulation architecture developed at NASA to facilitate flexible and efficient Detect and Avoid modeling in parametric or tradespace studies on large data sets. The basic premise of this tool is that large-scale input data can be reduced to a set of `canonical encounters' and that using the reduced data in simulations does not lead to loss of fidelity. A canonical encounter is specified as ownship and intruder flight portions potentially resulting in a loss of well clear along with a set of properties that characterize the encounter. The advantages of using canonical encounters include faster simulations, reduced memory footprint, ability to select encounters based on user-specified criteria, shared encounters across multiple teams, peer-reviewed encounters, and a better understanding of the input data set, to name a few.

MOPS↗
NASA NTRS2017

Modulation of Bone Marrow Primary Cell Osteoblastogenesis and Cell Senescence by Mechanical Stimulation

Cell and animal studies conducted onboard the International Space Station and formerly the Shuttle flights have provided groundbreaking data illuminating the deleterious biological response of bone to mechanical unloading. Specifically CDKN1A/p-21 a cell senescence protein, was found to be upregulated in osteoprecursor cells of the femur during 15-day spaceflight, leading to the working hypothesis that CDKN1A/p-21 plays a role in inhibition of bone formation via mechanical regulation. To evaluate this hypothesis, utilizing a p-21 knockout mouse-line and relevant wildtype control, we cultured femoral bone marrow primary cells under unloaded (static) and cyclically stretched loading through a 30 day osteoblastogenesis protocol. Morphologic evaluation of the cultures demonstrated that mechanical stretching aligned the cells and increased the presence of defined focal adhesion expressing talin, integrin αvβ3, and PTK2 protein tyrosine kinase 2, also known as focal adhesion kinase (FAK) in both mouse strains. In corroboration with previous investigations of cell survival signals relation to FAK, our study found that with greater concentration of focal adhesions via stretch stimulation the live cell percentage was significantly higher than the unloaded controls (p-21 knockout line: +49.70%, p*=0.009, wildtype control: +18.14%, p*=.01). Also evaluated was the mineralization and ECM secretion capability of the differentiating cells. Von Kossa staining has shown that in the p-21 knockout cells unloaded cells produce more matrix that the stretch stimulated, however the matrix is unorganized presenting in sporadic nodules covering approximately 30% of the culture area at day 14 (n=6 wells) while the stretch stimulated cultures have less mineralization content the surface area containing mineralized matrix is greater (~68% at day 14). Q-PCR evaluation of the p-21 knockout cells revealed that canonical (β-catenin cascade) and non-canonical wnt11 and downstream planar cell polarity (wnt/PCP) pathway molecule RAC1 are prevalently upregulated with mechanical stimulation. Immunofluorescence for β-catenin and RAC1 showed co-localization at the nuclear membrane of the p-21 knockout cells but not the wildtype (n=1) suggesting that molecular communication via the canonical and wnt/PCP pathway are initiated by mechanical loading and experience regulation along the signaling cascade by CDKN1A/p-21. Future investigations will further elucidate this relationship and provide causal data demonstrating mechanical loading’s modulatory effect on p-21 expression change.

Juran, Cassandra M.↗
NASA NTRS2026

Distribution of Extraterrestrial Nucleobases, Other N-Heterocycles, and Their Precursors in A Sample From Asteroid Bennu

The recent discovery of all five canonical nucleobases in samples from Bennu provides compelling evidence that some of life’s ingredients were synthesized abiotically in the parent body of this asteroid and/or its precedent components. However, due to the sample availability and the limited method for the analysis, the detailed distribution of nucleobases in the samples remains elusive. Here we report the concentrations of a diverse suite of nitrogen (N)-heterocycles including nucleobases extracted by 2% and 20% hydrochloric acid from a homogenized Bennu sample. The detection of both canonical and non-canonical nucleobase pairs confirms that these biologically important compounds are extraterrestrial. Pyrimidines are more abundant than purines—like the Orgueil meteorite, but unlike the Murchison meteorite and asteroid Ryugu samples—suggesting preferential synthesis in ammonia-rich ices from the outer Solar System. The distribution of other N-heterocycles is consistent with extensive aqueous alteration on the parent body. High concentrations of urea underscore its role in N-heterocycle synthesis. Our findings offer important information on the prebiotic inventory of N-heterocycles in the Solar System.

Yasuhiro Oba↗
DOE OSTI2026

Formation and Redshift Evolution of Dark Matter Spikes

Dark matter density spikes forming around adiabatically growing black holes can dramatically enhance indirect and direct detection signals. Canonical predictions, however, assume a zero-mass seed in a purely dark matter environment and do not track the long-term dynamical impact of surrounding stars. We present a semi-analytic framework that first generalizes adiabatic spike formation to include finite seed masses, stellar cusps, and non-circular orbits, and then studies the subsequent cosmic evolution by solving coupled Fokker-Planck equations for the dark matter and stellar phase-space distributions, with a heating rate modulated by the cosmic star formation rate. Starting conservatively from canonical Gondolo-Silk spikes and marginalizing over astrophysical uncertainties, we find that stellar gravitational heating drives the inner slope towards $γ_χ\simeq 1.5$ within a few Gyrs (e.g by $z \lesssim 2$ for spikes formed at $z\simeq 10$), yielding overdensities two to four orders of magnitude below canonical expectations but still well above an NFW-like cusp. We provide redshift-dependent benchmarks for the column density and $J$-factor relevant to scattering, decay and annihilation signatures. Any robust interpretation of indirect dark matter signals from galactic nuclei must account for this evolution.

Herrera, Gonzalo [MIT, LNS; MIT, MKI; Harvard U.]↗
DOE OSTI2025

Nitrate-To-Ammonia Electroconversion at Neutral pH on Polycrystalline Vanadium Sulfide Derived from Vanadium Disulfide

The electrochemical nitrate reduction reaction (NO3RR) offers a pathway to produce NH3 for fuel and fertilizer from waste NO3-. In this work, a polycrystalline vanadium sulfide (VSx), which is derived from solvothermally grown and annealed VS2, is shown to exhibit excellent NO3RR activity (2.3 +- 0.6 mg.cm-2 geo..h-1 @ -0.92 VRHE) and Faradaic efficiency to NH4+ (69 +- 6% at -0.69 VRHE) in buffered neutral pH electrolyte containing 0.1 M NO3-. A variety of characterization techniques are leveraged to support the VSx assignment, including X-ray photoelectron spectroscopy, near-edge X-ray absorption fine structure spectroscopy, selected area electron diffraction, and X-ray diffraction measurements. The VS2 annealing step reduces the oxide character and generates VSx, which, based on the improved NO3RR activity, results in the creation of active sites for NO3- binding. To help shed light on NO3RR on VSx, VS2 is used as a model system, and a grand-canonical density functional theory (GC-DFT) investigation of VS2 shows strong evidence that S vacancies are active sites for NO3RR, where NO3- outcompetes H+ for adsorption at the S-vacancy sites. Moreover, GC-DFT results highlight a thermodynamically favorable reaction to generate NH4+ in an aqueous electrolyte at relevant cathodic potentials. As an annealed material, VSx may contain undersaturated V sites, which show an electronic structure similar to the theoretically calculated S-vacancy site of VS2, and these sites may contribute to the observed increase in NO3RR activity and selectivity for NH4+ on VSx versus unannealed VS2. Finally, kinetic isotope effect measurements suggest that the kinetic rate-limiting step of the NO3RR on VSx is not proton-coupled, indicating it may be the first electron transfer to adsorbed NO3*.

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

Off-Equilibrium Reactivity of Boron-Enriched Metal Diboride Surfaces in Electroreduction Conditions

Boron-based materials, featuring B-dependent reactivity and diverse phases, are emerging as promising catalyst systems. However, the catalytic mechanism on many borides remains poorly understood due to complex surface reconstructions under reaction conditions. Here, we investigate the MoB 2 surface in conditions of hydrogen evolution reaction in acidic media, using grand canonical global optimization, grand canonical density functional theory, ab initio molecular dynamics, free energy surface sampling, and an analytical model for electrochemical barrier evaluation. We propose a boron-enrichment strategy to tune the surface reactivity of the hexagonal face of MoB 2 . We reveal the dynamic nature of the B-enriched surface under H coverage and kinetic trapping of the system in the metastable regime with an extensive examination of the deactivation pathways. The metastable center B site on B-enriched surfaces, featuring buckled-up configuration and a usual relaxation effect, is found to be highly active toward HER via the Volmer–Heyrovsky mechanism. In conclusion, this work demonstrates how off-equilibrium behaviors can arise from the interplay between adsorbate coverage and surface reconstruction on a seemingly simple surface, and we present a theoretical framework and computational workflows to address these behaviors, along with other realistic complexities, in kinetics simulations.

Adsorption↗
DOE OSTI2024

Tensor decompositions for count data that leverage stochastic and deterministic optimization

There is growing interest to extend low-rank matrix decompositions to multi-way arrays, or tensors. One fundamental low-rank tensor decomposition is the canonical polyadic decomposition (CPD). The challenge of fitting a low-rank, nonnegative CPD model to Poisson-distributed count data is of particular interest. Several popular algorithms use local search methods to approximate the maximum likelihood estimator (MLE) of the Poisson CPD model. Here, this work presents two new algorithms that extend state-of-the-art local methods for Poisson CPD. Hybrid GCP-CPAPR combines Generalized Canonical Decomposition (GCP) with stochastic optimization and CP Alternating Poisson Regression (CPAPR), a deterministic algorithm, to increase the probability of converging to the MLE over either method used alone. Restarted CPAPR with SVDrop uses a heuristic based on the singular values of the CPD model unfoldings to identify convergence toward optimizers that are not the MLE and restarts within the feasible domain of the optimization problem, thus reducing overall computational cost when using a multi-start strategy. We provide empirical evidence that indicates our approaches outperform existing methods with respect to converging to the Poisson CPD MLE.

CPAPR↗
DOE OSTI2024

Mechanisms in the Synthesis of S -Alcohols with 1,4-NADH Biomimetic Co-factor N-Benzyl-1,4-dihydronicotinamide using Horse Liver Alcohol Dehydrogenase: A Hybrid Computational Study

The enantioselective reduction of prochiral ketones catalyzed by horse liver alcohol dehydrogenase (HLADH), was investigated via a hybrid computational approach, for molecular reactions involved in chiral synthesis of S-alcohols, when the natural co-factor, 1,4-dihyronicotinamide adenine dinucleotide, 1,4-NADH, was replaced with biomimetic co-factor, N-benzyl-1,4-dihydronicotinamide, 1. We surmised that different hydride and proton transfer mechanisms were involved using co-factor, 1. An alternative mechanism, where the hydride transfer step occurred, via an η 1 -keto-S-η 2 -5,6-1,4-dihydronicotinamide-Zn(II) complex, was previously investigated with a model of the HLADH-Zn(II) catalytic site (J. Organometal. Chem. 2021, 943, 121810). Presently, we studied canonical and alternative mechanisms compared to models of the entire enzyme structure. We disproved the η 2 -Zn(II) complex, and discovered a canonical hydride transfer from biomimetic 1,4-NADH, 1, to the Zn(II) bound prochiral ketone substrate, followed by a new proton relay, consisting of a water chain connecting His51 to Ser48 that accomplished the S-alkoxy anion's protonation to yield the final S-alcohol product. The HLADH catalysis, with biomimetic co-factor, 1, that replaced the ribose group, the 5'-diphosphate groups, and the adenine nucleotide with a N-benzyl group, has provided a new paradigm for the design of other structures of 1,4-NADH biomimetic co-factors, including their economic value in biocatalysis reactions.

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

Projector‐Based Quantum Embedding Study of Iron Complexes

Projection‐based embedding theory (PBET) is used to calculate and assess the challenging spin‐crossover energies for a selection of small Fe‐containing systems by embedding the metal center into the frozen potential of the ligands. MP2, CCSD, and CCSD(T) are embedded in potentials from the SCAN and r 2 SCAN functionals and compared with the canonical values for the constituent methods and previously reported reference values. Considering the PBET calculations as a correction for the underlying DFT, the embedding calculations are able to provided improvement for most cases. In some cases, the PBET methods are able to compensate for limitations in the wave function methods and produce results similar to more rigorous calculations from the literature. For the systems with spin‐crossover energies near zero, the current methodology fails to provide consistent improvement. In conclusion, the isolated recalculation of the electronic structure around the metal center when embedded into a DFT treatment of the ligand field shows promise as a pragmatic and lower cost treatment compared to the canonical treatment of the whole system of the difficult class of spin‐crossover complexes.

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

Functional Relevance of CASP16 Nucleic Acid Predictions as Evaluated by Structure Providers

ABSTRACT Accurate biomolecular structure prediction enables the prediction of mutational effects, the speculation of function based on predicted structural homology, the analysis of ligand binding modes, experimental model building, and many other applications. Such algorithms to predict essential functional and structural features remain out of reach for biomolecular complexes containing nucleic acids. Here, we report a quantitative and qualitative evaluation of nucleic acid structures for the CASP16 blind prediction challenge by 12 of the experimental groups who provided nucleic acid targets. Blind predictions accurately model secondary structure and some aspects of tertiary structure, including reasonable global folds for some complex RNAs; however, predictions often lack accuracy in the regions of highest functional importance. All models have inaccuracies in non‐canonical regions where, for example, the nucleic‐acid backbone bends, deviating from an A‐form helix geometry, or a base forms a non‐standard hydrogen bond (not a Watson‐Crick base pair). These bends and non‐canonical interactions are integral to forming functionally important regions such as RNA enzymatic active sites. Additionally, the modeling of conserved and functional interfaces between nucleic acids and ligands, proteins, or other nucleic acids remains poor. For some targets, the experimental structures may not represent the only structure the biomolecular complex occupies in solution or in its functional life cycle, posing a future challenge for the community.

Biochemistry & Molecular Biology↗
DOE OSTI2025

Measurement of correlations among net-charge, net-proton, and net-kaon multiplicity distributions in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

Correlations among conserved quantum numbers, such as the net-electric charge, the net-baryon, and the net-strangeness in heavy-ion collisions, are crucial for exploring the QCD phase diagram. In this paper, these correlations are investigated using net-proton number (as a proxy for the net-baryon), net-kaon number (for the net-strangeness), and net-charged particle number in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV with the ALICE detector. The observed correlations deviate from the Poissonian baseline, with a more pronounced deviation at LHC energies than at RHIC. Theoretical calculations of the Thermal-FIST hadron resonance gas model, HIJING, and EPOS LHC event generators are compared with experimental results, where a significant impact of resonance decays is observed. Thermal-FIST calculations under the grand canonical and canonical ensembles highlight significant differences, underscoring the role of local charge conservation in explaining the data. Recent lattice QCD studies have demonstrated that the magnetic field generated by spectator protons in heavy-ion collisions affects susceptibility ratios, in particular those related to the net-electric charge and the net-baryon numbers. The experimental findings are in qualitative agreement with the expectations of lattice QCD.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Structural Characterization of Disulfide-Linked p53-Derived Peptide Dimers

Disulfide bonds provide a convenient method for chemoselective alteration of peptide and protein structure and function. We previously reported that mild oxidation of a p53-derived bisthiol peptide (CTFANLWRLLAQNC) under dilute non-denaturing conditions led to unexpected disulfide-linked dimers as the exclusive product. The dimers were antiparallel, significantly α-helical, resistant to protease degradation, and easily reduced back to the original bisthiol peptide. Here, in this work, we examine the intrinsic factors influencing peptide dimerization using a combination of amino acid substitution, circular dichroism (CD) spectroscopy, and X-ray crystallography. CD analysis of peptide variants suggests critical roles for Leu6 and Leu10 in the formation of stable disulfide-linked dimers. The 1.0 Å resolution crystal structure of the peptide dimer supports these data, revealing a leucine-rich LxxLL dimer interface with canonical knobs-into-holes packing. Two levels of higher-order oligomerization are also observed in the crystal: an antiparallel “dimer of dimers” mediated by Phe3 and Trp7 residues in the asymmetric unit and a tetramer of dimers mediated by Trp7 and Leu10. In CD spectra of Trp-containing peptide variants, minima at 227 nm provide evidence for the dimer of dimers in dilute aqueous solution. Importantly, and in contrast to the original dimer model, the canonical leucine-rich core and robust dimerization of most peptide variants suggests a tunable molecular architecture to target various proteins and evaluate how folding and oligomerization impact various properties, such as cell permeability.

36 MATERIALS SCIENCE↗