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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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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mass Spectrometry Adduct Calculator

We describe the Mass Spectrometry Adduct Calculator (MSAC), an automated Python tool to calculate the adduct ion masses of a parent molecule. Here, adduct refers to a version of a parent molecule [M] that is charged due to addition or loss of atoms and electrons resulting in a charged ion, e.g. [M+H] + . MSAC includes a database of 2,341 potential ions and their mass-to-charge ratios (m/z) as extracted from the NIST/EPA/NIH Mass Spectral Library (NIST17), the Global Natural Products Social Molecular Networking Public Spectral Libraries (GNPS), and MassBank of North America (MoNA). The calculator relies on user-selected subsets of the combined database to calculate expected m/z for adducts of molecules supplied as formulas This tool is intended to help researchers create identification libraries to collect evidence for the presence of molecules in mass spectrometry data. While the included adduct database focuses on adducts typically detected during liquid chromatography-mass spectrometry analyses, users may supply their own lists of adducts and charge states for calculating expected m/z. We also analyzed statistics on adducts from spectra contained in the three selected mass spectral libraries. MSAC is freely available at https://github.com/pnnl/MSAC.

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

Aerodynamic Sensitivities over Separable Shape Tensors

Here, we present a comprehensive aerodynamic sensitivity analysis of airfoil parameterization informed by separable shape tensors. This parameterization approach uniquely benefits the design process by isolating various well-studied shape characteristics, such as airfoil thickness, and providing a well-regulated low-dimensional parameter domain for aerodynamic designs. Exploring the aerodynamic sensitivities of this novel parameterization can provide valuable insights for more robust designs and future manufacturing efforts. We construct a data-driven parameter space of airfoils using principal geodesic analysis of separable shape tensors informed by a curated database containing almost 20,000 suitable engineering airfoils. Analyzing the shape reconstruction error and the maximum mean discrepancy between joint distributions of aerodynamic quantities, we study the dimensionality of the learned parameter space. This simple numerical experiment demonstrates a dramatic dimension reduction that retains design effectiveness and promotes regularity of the shape representations. Finally, we generate new airfoils and use the HAM2D Reynolds-averaged Navier–Stokes solver to predict lift, drag, and moment coefficients. We compute multiple sensitivity metrics to quantify and assert the consistency of parameter influence on the aerodynamic quantities. We also explore low-dimensional polynomial ridge approximations to motivate physical intuitions and offer explanations of the approximated sensitivities.

17 WIND ENERGY↗
DOE OSTI2020

Distributed Energy Resources Cybersecurity Framework: Applying the NIST Risk Management Process

In an effort to strengthen the cybersecurity posture for federal agencies and reduce the time and complexities of following the Risk Management Framework (RMF) six-step process, the National Renewable Energy Laboratory has dedicated research into expanding the existing Distributed Energy Resources Cybersecurity Framework to provide functionality that aids in the RMF steps. Users will have the opportunity to learn, document, and review the framework, saving time and resources. Existing functionality within the web application will continue to be available with added features for usability.

14 SOLAR ENERGY↗
DOE OSTI2024

Quantification of Residual Water in Spent Fuel Dry Storage Canisters Using Mass Spectrometry

The purpose of this report is to document updates on the apparatus to simulate commercial vacuum drying procedures at the Nuclear Energy Work Complex at Sandia National Laboratories. Validation of the extent of water removal in a dry spent nuclear fuel storage system based on drying procedures used at nuclear power plants is needed to close existing technical gaps. Operational conditions leading to incomplete drying may have potential impacts on the fuel, cladding, and other components in the system during subsequent storage and disposal, such as fuel degradation; cladding corrosion, embrittlement, or breaching; and the creation of a flammable environment via radiolysis of water. A general lack of data suitable for model validation of commercial nuclear canister drying processes necessitates well-designed investigations of drying process efficacy and water retention. Scaled tests that incorporate relevant physics and well-controlled boundary conditions are essential to provide insight and guidance to the simulation of prototypic systems undergoing drying processes. This report documents details on the quantification of residual water in the Advanced Drying Cycle Simulator (ADCS), an apparatus built to simulate commercial drying procedures and quantify the amount of residual water remaining in a pressurized water reactor (PWR) fuel assembly after drying. The ADCS was constructed with a prototypic 17×17 PWR fuel skeleton and waterproof heater rods to simulate decay heat. The ADCS is outfitted with thermocouples to measure the thermal response of the ADCS to simulated decay heats and internal helium fill pressures relevant to commercial drying procedures. The ADCS is also instrumented with pressure transducers to measure the pressures and vacuum levels observed during simulated commercial drying. The most unique instrumentation used for quantifying residual water in the ADCS is a Hiden Analytical HPR-30 mass spectrometer (MS), which measures gas compositions of the ADCS internal free volume, based on partial pressures calculated from relative proportions of gas molecules detected by the MS. This report details the methodology used to implement MS measurements in quantifying residual water in the ADCS. This methodology includes the calibration of the HPR-30 MS to a Buck Research Instruments CR-4 chilled mirror hygrometer, which itself is calibrated to a NIST-traceable standard. Data collected by both the MS and the chilled mirror hygrometer from water/helium mixtures ranging from 150 to 500,000 ppmv water in helium were used to generate calibration curves, establishing a source of verification of MS measured water contents. Details regarding water content measurement uncertainties are included in this report, defining the accuracy and verifiability of the HPR-30 MS in measuring residual water content in simulated dry storage canister environments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

High-Power Clock Laser Spectrally Tailored for High-Fidelity Quantum State Engineering

Highly frequency-stable lasers are ubiquitous tools for optical-frequency metrology, precision interferometry, and quantum information science. While making a universally applicable laser is unrealistic, spectral noise can be tailored for specific applications. Here we report a high-power 698-nm clock laser with a maximum output of 4W and minimized frequency noise up to a few kHz Fourier frequency, together with long-term instability of 3.5 × 10 −17 at one to thousands of seconds. The laser-frequency noise is precisely characterized with atom-based spectral analysis that employs a pulse sequence designed to suppress sensitivity to intensity noise. This method provides universally applicable tunability of the spectral response and analysis of quantum sensors over a wide frequency range. With the optimized laser system characterized by this technique, we achieve an average single-qubit Clifford gate fidelity of up to 𝐹$^2_1$ = 0.999⁢64⁢(3) when simultaneously driving 3000 optical qubits with a homogeneous Rabi frequency ranging from 10 Hz to 1 kHz. This result represents the highest single optical-qubit-gate fidelity for a large number of atoms.

atomic gases↗
DOE OSTI2025

Development of the United States GReenhouse Gas and Air Pollutants Emissions System (GRA 2 PES)

In the U.S., emissions of greenhouse gases and air pollutants are often developed independently. Here, we describe the GReenhouse gas And Air Pollutants Emissions System (GRA 2 PES), which provides gridded emissions of fossil-fuel carbon dioxide (ffCO 2 ) and 93 air quality (AQ) species for 17 combustion and non-combustion sectors at 4 km × 4 km spatial resolution across the contiguous US. We find that the AQ emissions most spatially correlated with ffCO 2 are nitrogen oxides (NO x , ρ = 0.67), followed by sulfur dioxide (SO 2 , ρ = 0.51), carbon monoxide (CO, ρ = 0.44), and fine particulate matter (PM 2.5 , ρ = 0.38). We evaluate GRA 2 PES ffCO 2 emissions with an ensemble of publicly available regional and global inventories at national (Normalized Mean Bias (NMB) = +1.4%), state (NMB = +1.5%, R 2 = 0.98), and urban (NMB = +11.5%, R 2 = 0.97) scales. Nationally, the differences of publicly available inventories from the ensemble average range from −10.0% to +5.7%, and consistency diverges at state and urban scales. We simulate GRA 2 PES ffCO 2 in a particle dispersion model and compare to measurements of radiocarbon ( 14 C)-derived ffCO 2 collected in Los Angeles (August 2021), with results suggesting that GRA 2 PES ffCO 2 may be low by 19% for this city, but well within model-observation differences for other publicly available inventories (−43% to +94%). GRA 2 PES AQ/ffCO 2 ratios converted to concentration space generally agree with field observations (NMB = +4%, log R 2 = 0.90). Lastly, we present a method by which to utilize GRA 2 PES to derive AQ emission fluxes from ffCO 2 emissions.

Lyu, Congmeng [National Oceanic and Atmospheric Ad↗