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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
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Analysis of the Pioneer Venus Large Probe Neutral Mass Spectrometer Data Yields New Insights into the Composition of Venus’ Atmosphere

We present a new analysis of mass spectral data obtained by the Pioneer Venus (PV) Large Probe Neutral Mass Spectrometer (LNMS). To analyze the LNMS data, we constructed an analytical model that accounts for spectrometer performance at each altitude, provides CO2 abundances in units of density (kg/m3), and retains the resolving power of the LNMS through use of a targeted data-fitting routine. Our results provide new insights into the composition of Venus’ atmosphere and show that densities for CO2 increase towards the surface, which is suggestive of surface outgassing. Additionally, the data reveal partial obstructions of the LNMS inlet at <17 km, which is an likely important consideration for future missions. Re-analysis of the LNMS data may assist in revealing the past, present and/or future habitability of Venus’ clouds.

mass spectral data↗
DOE OSTI2024

Photo‐Induced Charge State Dynamics of the Neutral and Negatively Charged Silicon Vacancy Centers in Room‐Temperature Diamond

Abstract The silicon vacancy (SiV) center in diamond is drawing much attention due to its optical and spin properties, attractive for quantum information processing and sensing. Comparatively little is known, however, about the dynamics governing SiV charge state interconversion mainly due to challenges associated with generating, stabilizing, and characterizing all possible charge states, particularly at room temperature. Here, multi‐color confocal microscopy and density functional theory are used to examine photo‐induced SiV recombination — from neutral, to single‐, to double‐negatively charged — over a broad spectral window in chemical‐vapor‐deposition (CVD) diamond under ambient conditions. For the SiV 0 to SiV ‐ transition, a linear growth of the photo‐recombination rate with laser power at all observed wavelengths is found, a hallmark of single photon dynamics. Laser excitation of SiV ‒ , on the other hand, yields only fractional recombination into SiV 2‒ , a finding that is interpreted in terms of a photo‐activated electron tunneling process from proximal nitrogen atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Static and Dynamic Gradient Based Directional Transportation of Neutral Molecules in Swollen Polymer Films

Abstract Materials which selectively transport molecules offer powerful opportunities for concentrating and separating chemical agents. Here, utilizing static and dynamic chemical gradients, transport of molecules within swollen crosslinked polymers is demonstrated. Using an ≈200 μm static hydroxyl to hexyl gradient, the neutral ambipolar nerve agent surrogate diethyl (cyanomethyl)phosphonate (DECP) is directionally transported and concentrated 60‐fold within 4 hours. To accelerate transport kinetics, a dynamic gradient (a “travelling wave”) is utilized. Here, the non‐polar dye pyrene was transported. The dynamic gradient is generated by an ion exchange process triggered by the localized introduction of an aqueous NaCl solution, which converts the gel from hydrophobic to hydrophilic. As the hydrophilic region expands, associated water enters the gel, and pyrene is pushed ahead of the expansion front. The dynamic gradient provides about 10‐fold faster transport kinetics than the static gradient.

Ali, Mohammad A.↗
DOE OSTI2022

Static and Dynamic Gradient Based Directional Transportation of Neutral Molecules in Swollen Polymer Films

Abstract Materials which selectively transport molecules offer powerful opportunities for concentrating and separating chemical agents. Here, utilizing static and dynamic chemical gradients, transport of molecules within swollen crosslinked polymers is demonstrated. Using an ≈200 μm static hydroxyl to hexyl gradient, the neutral ambipolar nerve agent surrogate diethyl (cyanomethyl)phosphonate (DECP) is directionally transported and concentrated 60‐fold within 4 hours. To accelerate transport kinetics, a dynamic gradient (a “travelling wave”) is utilized. Here, the non‐polar dye pyrene was transported. The dynamic gradient is generated by an ion exchange process triggered by the localized introduction of an aqueous NaCl solution, which converts the gel from hydrophobic to hydrophilic. As the hydrophilic region expands, associated water enters the gel, and pyrene is pushed ahead of the expansion front. The dynamic gradient provides about 10‐fold faster transport kinetics than the static gradient.

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

Spin‐State and Clustering Effects in Fe‐Complex Negolytes for Near‐Neutral Aqueous Redox Flow Batteries

Cost-effective redox-active materials are essential for advancing redox flow batteries (RFBs). Iron, with its abundance and suitability as a redox couple, is a promising candidate; however, achieving stable and fast redox reactions in aqueous RFBs remains a challenge. Here, this study presents an Fe-based negolyte stabilized by a hexadentate ligand, where Fe–ligand bonds are enhanced through intermolecular interactions. The sulfonate-substituted Fe complex exhibits a formal potential of −0.44 V versus Ag/AgCl and an exceptionally high rate constant of 0.69 cm s −1 . Near-neutral RFBs incorporating 0.5 M Fe complex show excellent cycling stability, with no discernible capacity fading over 300 cycles. This performance is attributed to intermolecular hydrogen bonds that reinforce Fe–ligand coordination and promote the formation of stable trimeric clusters. Operando electrochemical Raman spectroscopy and density functional theory reveal that π-backdonation from Fe(II) to the imino-phenolate moiety further stabilizes the complex after reduction. In contrast, the hydroxyl-substituted complex exhibits inferior stability due to weaker hydrogen bonding and less pronounced π-backdonation. These findings underscore the importance of ligand design and intermolecular interactions in developing cost-effective, high-performance redox-active materials for aqueous RFBs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the DLPNO-CCSD(T1) atomization energies of neutral H,C,O-compounds

The impact of complete basis set extrapolation schemes (CBS), diffuse functions, and tight weighted core functions on enthalpies of formation predicted via the DLPNO-CCSD(T1) reduced Feller Peterson-Dixon approach has been examined for neutral H,C,O-compounds. All tested three-point (TZ/QZ/5Z) extrapolation schemes result in mean unsigned deviation (MUD) below 2 kJ mol -1 relative to the experiment. Here, the two-point QZ/5Z and TZ/QZ CBS 1/$l^3_{max}$ extrapolation schemes are inferior to their inverse power counterpart (1/($l_{max}$ + 1/2) 4 ) by 1.3 and 4.3 kJ mol -1 . The CBS extrapolated frozen core atomization energies are insensitive (within 1 kJ mol -1 ) to augmentation of the basis set with tight weighted core functions. The core-valence correlation effects converge already at triple-ζ, although double- ζ/triple- ζ CBS extrapolation performs better and is recommended. The effect of diffuse function augmentation converges slowly, and cannot be reproduced with double- ζ or triple- ζ calculations as these are plagued with basis set superposition and incompleteness errors.

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

Multimodel validation of single wakes in neutral and stratified atmospheric conditions

Previous research has revealed the need for a validation study that considers several wake quantities and code types so that decisions on the trade-off between accuracy and computational cost can be well informed and appropriate to the intended application. In addition to guiding code choice and setup, rigorous model validation exercises are needed to identify weaknesses and strengths of specific models and guide future improvements. Here, we consider 13 approaches to simulating wakes observed with a nacelle-mounted lidar at the Scaled Wind Technology Facility (SWiFT) under varying atmospheric conditions. We find that some of the main challenges in wind turbine wake modeling are related to simulating the inflow. In the neutral benchmark, model performance tracked as expected with model fidelity, with large-eddy simulations performing the best. In the more challenging stable case, steady-state Reynolds-averaged Navier–Stokes simulations were found to outperform other model alternatives because they provide the ability to more easily prescribe noncanonical inflows and their low cost allows for simulations to be repeated as needed. Dynamic measurements were only available for the unstable benchmark at a single downstream distance. These dynamic analyses revealed that differences in the performance of time-stepping models come largely from differences in wake meandering. This highlights the need for more validation exercises that take into account wake dynamics and are able to identify where these differences come from: mesh setup, inflow, turbulence models, or wake-meandering parameterizations. In addition to model validation findings, we summarize lessons learned and provide recommendations for future benchmark exercises.

17 WIND ENERGY↗
DOE OSTI2025

Search for long-lived heavy neutral leptons in proton-proton collision events with a lepton-jet pair associated with a secondary vertex at $\sqrt{s}$ = 13 TeV

A search for long-lived heavy neutral leptons (HNLs) using proton-proton collision data corresponding to an integrated luminosity of 138 fb −1 collected at $\sqrt{s}$ = 13 TeV with the CMS detector at the CERN LHC is presented. Events are selected with a charged lepton originating from the primary vertex associated with the proton-proton interaction, as well as a second charged lepton and a hadronic jet associated with a secondary vertex that corresponds to the semileptonic decay of a long-lived HNL. No excess of events above the standard model expectation is observed. Exclusion limits at 95% confidence level are evaluated for HNLs that mix with electron and/or muon neutrinos. Limits are presented in the mass range of 1–16.5 GeV, with excluded square mixing parameter values reaching as low as 2 × 10 −7 . For masses above 11 GeV, the presented limits exceed all previous results in the semileptonic decay channel, and for some of the considered scenarios are the strongest to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Search for lepton flavour violating decays of a neutral heavy Higgs boson to $\mu\tau$ and e$\tau$ in proton-proton collisions at $\sqrt{s}=$ 13 TeV

A search for lepton flavour violating decays of a neutral non-standard-model Higgs boson in the μτ and eτ decay modes is presented. The search is based on proton-proton collisions at a center of mass energy $ \sqrt{s} $ = 13 TeV collected with the CMS detector in 2016, corresponding to an integrated luminosity of 35.9 fb$^{−1}$. The τ leptons are reconstructed in the leptonic and hadronic decay modes. No signal is observed in the mass range 200–900 GeV. At 95% confidence level, the observed (expected) upper limits on the production cross section multiplied by the branching fraction vary from 51.9 (57.4) fb to 1.6 (2.1) fb for the μτ and from 94.1 (91.6) fb to 2.3 (2.3) fb for the eτ decay modes.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗