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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
DOE OSTI2023

Conceptual Machine Learning Strategy for Maintenance of Molten Salt Heat Exchanger

This report addresses the requirements of Milestone M3.2 Define maintenance scenarios and benchmarks. Development of digital twins (DT) for molten salt reactor (MSR) components is crucial for reducing operating and maintenance costs (O&M) and ensuring commercial viability of these reactors. Our focus is on development of DT for MSR primary system heat exchanger (HX), a critical component, the fault in which can reduce operating efficiency and force reactor shutdown. We are investigating feasibility of a conceptual DT of HX consisting of internal distributed temperature sensing with fiber optics and machine learning (ML) algorithms to detect and localize faults.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2020

A new model of monodeuterated ethane (C2H5D) spectrum: Enabling sensitive constraints on the D/H in ethane emission in comets

Similar to ethane (C2H6), monodeuterated ethane (C2H5D) has a bright series of Q-branches in the CH stretch region, between about 2960 - 3020 cm (3.38 - 3.31 µm). As the progressions in the different isotopes are slightly offset from one another, the new C2H5D model enables sensitive constrains of the D/H ratio in spectra from comets, in organics across the Solar System and beyond. Specifically, the D/H ratio of organic molecules in comets is a critical cosmogenic indicator, which not only provides insights into the formation processes of our Solar System, but also allows for a test of our understanding of solid-state astrochemistry. High D/H ratios are predicted in a number of astrochemical models, which can be benchmarked using the new spectroscopic information of C2H5D and C2H6. We present a quantum band model for C2H5D in the mid-infrared. Our model is based on rotationally resolved spectra of C2H5D and C2H6 obtained at 85K between 2050 - 3050 per cm (4.88 - 3.28 µm) using a Bruker IFS-125HR equipped with a cryogenic Herriott cell at JPL. High-level quantum chemical calculations were carried out at the CCSD(T)/ANO1 level of theory to aid vibrational assignments, with the anharmonic frequencies and vibrational corrections determined from second-order vibrational perturbation theory (VPT2). As a first demonstration of the applicability of the model, we obtained a stringent upper limit to the organic D/H ratio (18.2 VSMOW) in comet C/2007 W1 (Boattini) from high resolution fluorescence spectra obtained with Keck/NIRSPEC.

Kirstin D. Doney↗
DOE OSTI2015

Upper Subcritical Limit Calculations with Correlated Integral Experiments

The American National Standards Institute (ANSI) and American Nuclear Society (ANS) standard for Validation of Neutron Transport Methods for Nuclear Criticality Safety Calculations defines the Upper Subcritical Limit (USL) as “a limit on the calculated k effective value established to ensure that conditions calculated to be subcritical will actually be subcritical.” Often, USL calculations are based on statistical techniques that infer information about a nuclear system of interest (application) from a set of known/well characterized similar systems (experiments). In determining a USL, it is common to statistically determine a calculation bias and bias uncertainty. Bias is “the systematic difference between calculated results and experimental data.” The bias uncertainty is “the uncertainty that accounts for the combined effects of uncertainties in the benchmarks, the calculational models of the benchmarks, and the calculational methods.” Both the bias and the bias uncertainty are often inferred through statistical methods applied to the selected set of experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

BuildingsBench: A Large-Scale Dataset of 900K Buildings and Benchmark for Short-Term Load Forecasting

The BuildingsBench datasets consist of: - Buildings-900K: A large-scale dataset of 900K buildings for pretraining models on the task of short-term load forecasting (STLF). Buildings-900K is statistically representative of the entire U.S. building stock. - 7 real residential and commercial building datasets for benchmarking two downstream tasks evaluating generalization: zero-shot STLF and transfer learning for STLF. Buildings-900K can be used for pretraining models on day-ahead STLF for residential and commercial buildings. The specific gap it fills is the lack of large-scale and diverse time series datasets of sufficient size for studying pretraining and finetuning with scalable machine learning models. Buildings-900K consists of synthetically generated energy consumption time series. It is derived from the NREL End-Use Load Profiles (EULP) dataset (see link to this database in the links further below). However, the EULP was not originally developed for the purpose of STLF. Rather, it was developed to "...help electric utilities, grid operators, manufacturers, government entities, and research organizations make critical decisions about prioritizing research and development, utility resource and distribution system planning, and state and local energy planning and regulation." Similar to the EULP, Buildings-900K is a collection of Parquet files and it follows nearly the same Parquet dataset organization as the EULP. As it only contains a single energy consumption time series per building, it is much smaller (~110 GB). BuildingsBench also provides an evaluation benchmark that is a collection of various open source residential and commercial real building energy consumption datasets. The evaluation datasets, which are provided alongside Buildings-900K below, are collections of CSV files which contain annual energy consumption. The size of the evaluation datasets altogether is less than 1GB, and they are listed out below: 1. ElectricityLoadDiagrams20112014 2. Building Data Genome Project-2 3. Individual household electric power consumption (Sceaux) 4. Borealis 5. SMART 6. IDEAL 7. Low Carbon London A README file providing details about how the data is stored and describing the organization of the datasets can be found within each data lake version under BuildingsBench.

Array↗
DOE OSTI2016

MO-FG-CAMPUS-TeP3-02: Benchmarks of a Proton Relative Biological Effectiveness (RBE) Model for DNA Double Strand Break (DSB) Induction in the FLUKA, MCNP, TOPAS, and RayStation™ Treatment Planning System

Purpose: Validate implementation of a published RBE model for DSB induction (RBEDSB) in several general purpose Monte Carlo (MC) code systems and the RayStation™ treatment planning system (TPS). For protons and other light ions, DSB induction is a critical initiating molecular event that correlates well with the RBE for cell survival. Methods: An efficient algorithm to incorporate information on proton and light ion RBEDSB from the independently tested Monte Carlo Damage Simulation (MCDS) has now been integrated into MCNP (Stewart et al. PMB 60, 8249–8274, 2015), FLUKA, TOPAS and a research build of the RayStation™ TPS. To cross-validate the RBEDSB model implementation LET distributions, depth-dose and lateral (dose and RBEDSB) profiles for monodirectional monoenergetic (100 to 200 MeV) protons incident on a water phantom are compared. The effects of recoil and secondary ion production ({sub 2}H{sub +}, {sub 3}H{sub +}, {sub 3}He{sub 2+}, {sub 4}He{sub 2+}), spot size (3 and 10 mm), and transport physics on beam profiles and RBEDSB are examined. Results: Depth-dose and RBEDSB profiles among all of the MC models are in excellent agreement using a 1 mm distance criterion (width of a voxel). For a 100 MeV proton beam (10 mm spot), RBEDSB = 1.2 ± 0.03 (− 2–3%) at the tip of the Bragg peak and increases to 1.59 ± 0.3 two mm distal to the Bragg peak. RBEDSB tends to decrease as the kinetic energy of the incident proton increases. Conclusion: The model for proton RBEDSB has been accurately implemented into FLUKA, MCNP, TOPAS and the RayStation™TPS. The transport of secondary light ions (Z > 1) has a significant impact on RBEDSB, especially distal to the Bragg peak, although light ions have a small effect on (dosexRBEDSB) profiles. The ability to incorporate spatial variations in proton RBE within a TPS creates new opportunities to individualize treatment plans and increase the therapeutic ratio. Dr. Erik Traneus is employed full-time as a Research Scientist at RaySearch Laboratories. The research build of the RayStation used in the study was made available to the University of Washington free of charge. RaySearch Laboratories did not provide any monetary support for the reported studies.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2001

Statistical Short-Range Forecast Guidance for Cloud Ceilings Over the Shuttle Landing Facility

This report describes the results of the AMU's Short-Range Statistical Forecasting task. The cloud ceiling forecast over the Shuttle Landing Facility (SLF) is a critical element in determining whether a Shuttle should land. Spaceflight Meteorology Group (SMG) forecasters find that ceilings at the SLF are challenging to forecast. The AMU was tasked to develop ceiling forecast equations to minimize the challenge. Studies in the literature that showed success in improving short-term forecasts of ceiling provided the basis for the AMU task. A 20-year record of cool-season hourly surface observations from stations in east-central Florida was used for the equation development. Two methods were used: an observations-based (OBS) method that incorporated data from all stations, and a persistence climatology (PCL) method used as the benchmark. Equations were developed for 1-, 2-, and 3-hour lead times at each hour of the day. A comparison between the two methods indicated that the OBS equations performed well and produced an improvement over the PCL equations. Therefore, the conclusion of the AMU study is that OBS equations produced more accurate forecasts than the PCL equations, and can be used in operations. They provide another tool with which to make the ceiling forecasts that are critical to safe Shuttle landings at KSC.

Lambert, Winifred C.↗
DOE OSTI2025

Process Feasibility Analysis of Waste Biomass Valorization to Biochar and Bio-Oil via Slow and Fast Pyrolysis

The United States has abundant biomass and waste feedstock to support the nation's energy addition and affordability targets. Pyrolysis, a thermochemical conversion process, decomposes lignocellulosic feedstocks into liquid, solid, and gaseous fuels that can contribute to the domestic production of biofuels, biopower, and bioproducts. Growing private sector interest in this technology is a key motivation for this comprehensive techno-economic process modeling analysis of a respective biorefinery that includes feedstock preprocessing, slow and fast pyrolysis, and product separation to bio-oil, biochar, and syngas hydrocarbons. Results show that biochar from slow pyrolysis could achieve minimum selling prices (MSPs) of $\$$188-$\$$260/t, competitive with reported market values, while bio-oil from fast pyrolysis is estimated to yield MSPs of $\$$6.49-$\$$9.68/GGE, approximately twice conventional fuel benchmarks. Sensitivity analysis identifies feedstock cost, product yield, and scale as primary cost drivers, while scenarios involving biochar carbon credits and high value applications may substantially improve economics. Overall, these results suggest that continued innovation in feedstock logistics, process integration, and market development will be critical to achieving economically viable and scalable bioproducts.

09 BIOMASS FUELS↗
DOE OSTI2017

Bench Scale Development and Testing of Aerogel Sorbents for CO 2 Capture Final Technical Report

The primary objective of this project was scaling up and evaluating a novel Amine Functionalized Aerogel (AFA) sorbent in a bench scale fluidized bed reactor. The project team (Aspen Aerogels, University of Akron, ADA-ES, and Longtail Consulting) has carried out numerous tests and optimization studies to demonstrate the CO 2 capture performance of the AFA sorbent in all its forms: powder, pellet, and bead. The CO 2 capture target performance of the AFA sorbent (all forms) were set at > 12 wt.% and > 6 wt.% for total and working CO 2 capacity, respectively (@ 40 °C adsorption / 100 – 120 °C desorption). The optimized AFA powders outperformed the performance targets by more than 30%, for the total CO 2 capacity (14 - 20 wt.%), and an average of 10 % more for working CO 2 capacity (6.6 – 7.0 wt.%, and could be as high as 9.6 wt. % when desorbed at 120 °C). The University of Akron developed binder formulations, pellet production methods, and post treatment technology for increased resistance to attrition and flue gas contaminants. In pellet form the AFA total CO 2 capacity was ~ 12 wt.% (over 85% capacity retention of that of the powder), and there was less than 13% degradation in CO 2 capture capacity after 20 cycles in the presence of 40 ppm SO 2 . ADA-ES assessed the performance of the AFA powder, pellet, and bead by analyzing sorption isotherms, water uptake analysis, cycling stability, jet cup attrition and crush tests. At bench scale, the hydrodynamic and heat transfer properties of the AFA sorbent pellet in fluidized bed conditions were evaluated at Particulate Solid Research, Inc. (PSRI). After the process design requirements were completed, by Longtail Consulting LLC, a techno-economic analysis was achieved using guidance from The National Energy Technology Laboratory (NETL) report. This report provides the necessary framework to estimate costs for a temperature swing post combustion CO 2 capture process using a bituminous coal fired, super-critical steam cycle power plant producing 550 MWe net generation with 90% CO 2 capture using a methylethylamine (MEA) solvent. Using the NETL report as guidance, the designed CO 2 capture system was analyzed on a cost basis to determine relative cost estimates between the benchmark MEA system and the AFA sorbent system.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Modeling and evaluating 239 Pu and 235 U PFNS and average prompt-neutron multiplicity [Slides]

The following are currently in VIII.1 LANL and IAEA test files: 239 Pu nu-bar including CGMF modeling and CEA data, 239 Pu PFNS including Chi-Nu & CEA data, 239 Pu(n,f) cross section including fission TPC data. The following are currently being tested: 235 U nu-bar including CGMF modeling and 235 U PFNS including Chi-Nu data. Upcoming tasks include the correction of 235 U Chi-Nu PFNS at higher E inc , benchmarking 235 U PFNS and nu-bar evaluations, and getting 238 U nu-bar.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1982

Evaluation of inelastic constitutive models for nonlinear structural analysis

The influence of inelastic material models on computed stress-strain states, and therefore predicted lives, was studied for thermomechanically loaded structures. Nonlinear structural analyses were performed on a fatigue specimen which had been subjected to thermal cycling in fluidized beds and on a mechanically load cycled benchmark notch specimen. Four incremental plasticity creep models (isotropic, kinematic, combined isotropic kinematic, combined plus transient creep) were exercised using the MARC program. Of the plasticity models, kinematic hardening gave results most consistent with experimental observations. Life predictions using the computed strain histories at the critical location with a strainrange partitioning approach considerably overpredicted the crack initiation life of the thermal fatigue specimen.

Kaufman, A.↗
NASA NTRS2022

Benchmarking and Testing of Qualcomm Snapdragon System-on-Chip for JPL Space Applications and Missions

As some space missions become more challenging due to new environments, greater distances, or more limited size, weight, and power (SWaP) constraints, spacecraft avionics must adapt to allow the spacecraft to be more autonomous and agile---eliminating the Spacecraft-Earth-Spacecraft feedback loop whenever possible. Prime examples of such missions include Aerobots (such as Ingenuity with extremely low SWaP constraints and demanding signal/image processing during flight) and landers in possibly hostile environments (such as a Europa lander mission, with limited communication capacity, high latency, and constrained power budget). To address these challenges, JPL worked with Qualcomm to demonstrate the use of their Snapdragon 801 system-on-chip (SoC) onboard the Ingenuity Helicopter on Mars. The Qualcomm Snapdragon SoC contains various subsystems, including an ARM cluster, a Graphics processing unit, a Digital Signal Processing subsystem, a Neural Processing Engine, Image Signal Processing subsystem, among others. Since the success of Ingenuity, JPL is continuing to work with Qualcomm to address other applications of the Snapdragon SoC technology. This includes the deployment of two 855 Snapdragon development boards onboard the International Space Station (ISS) for successful in-situ benchmarking of applications in space (beyond those tested on Ingenuity). In this paper, we will examine the performance of various applications that have been identified to benefit from greater onboard computational capability. These applications include (among others): machine vision algorithms that are expected to be critical in autonomous entry-descent-and-landing scenarios and real-time Aerobot flight navigation; Hyperspectral compression algorithms; Synthetic Aperture Radar Processing along with various instrument processing algorithms. We discuss how the infusion of Qualcomm's Snapdragon SoC is capable of enabling missions that may not have been able to achieve their goals with traditional flight computing. In addition, we also show that for some algorithms, the software implementation on the Snapdragon SoC outperforms traditional FPGA implementations.

Cretu, Vlad↗
DOE OSTI2012

Beam Ion Instability in ILC Damping Ring with Multi-Gas Species

Ion induced beam instability is one critical issue for the electron damping ring of the International Linear Collider (ILC) due to its ultra small emittance of 2 pm. The beam ion instability with various beam filling patterns for the latest lattice DTC02 is studied using PIC code. The code has been benchmarked with SPEAR3 experimental data and there is a good agreement between the simulation and observations. It uses the optics from MAD and can handle arbitrary beam filling pattern and vacuum. Different from previous studies, multi-gas species and exact beam filling patterns have been modeled simultaneously in the study. This feature makes the study more realistic. Analyses have been done to compare with the simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Lewis Acid Site Assisted Bifunctional Activity of Tin Doped Gallium Oxide and Its Application in Rechargeable Zn‐Air Batteries

The enhanced safety, superior energy, and power density of rechargeable metal‐air batteries make them ideal energy storage systems for application in energy grids and electric vehicles. However, the absence of a cost‐effective and stable bifunctional catalyst that can replace expensive platinum (Pt)‐based catalyst to promote oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) at the air cathode hinders their broader adaptation. Here, in this work, it is demonstrated that Tin (Sn) doped β‐gallium oxide (β‐Ga 2 O 3 ) in the bulk form can efficiently catalyze ORR and OER and, hence, be applied as the cathode in Zn‐air batteries. The Sn‐doped β‐Ga 2 O 3 sample with 15% Sn (Sn x =0.15 ‐Ga 2 O 3 ) displayed exceptional catalytic activity for a bulk, non‐noble metal‐based catalyst. When used as a cathode, the excellent electrocatalytic bifunctional activity of Sn x =0.15 ‐Ga 2 O 3 leads to a prototype Zn‐air battery with a high‐power density of 138 mW cm −2 and improved cycling stability compared to devices with benchmark Pt‐based cathode. The combined experimental and theoretical exploration revealed that the Lewis acid sites in β‐Ga 2 O 3 aid in regulating the electron density distribution on the Sn‐doped sites, optimize the adsorption energies of reaction intermediates, and facilitate the formation of critical reaction intermediate (O*), leading to enhanced electrocatalytic activity.

Lewis acid sites↗
DOE OSTI2025

Fouling behavior of zwitterionic membranes compared to polyamide membranes

Membrane fouling remains a critical bottleneck for reverse osmosis (RO) desalination, driving energy consumption and reducing membrane lifetime. Here, we employ all-atom molecular dynamics simulations to investigate the antifouling behavior of random zwitterionic amphiphilic copolymer (r-ZAC) membranes composed of sulfobetaine methacrylate (SBMA) and allyl methacrylate (AMA), benchmarked against conventional polyamide (PA) RO membranes. Structural and dynamical analyses—including radial distribution functions, coordination numbers, tetrahedral order parameters, vector orientation, and residence-time correlation functions—reveal that r-ZAC surfaces sustain tightly bound, long-lived hydration layers with preserved tetrahedrality and anisotropic water orientation, in sharp contrast to the weak and disordered hydration of PA. Steered molecular dynamics simulations demonstrate that r-ZAC membranes impose substantial free-energy barriers to foulant approach (alginate ≈ 90 kcal/mol, sucrose ≈ 35 kcal/mol, humic acid ≈ 15 kcal/mol), whereas PA membranes exhibit negligible barriers (< 1 kcal/mol) and thermodynamically favorable adsorption. Detailed foulant–surface interaction analyses show that zwitterionic hydration and electrostatic heterogeneity in r-ZAC suppress adhesion, except in the case of amphiphilic humic acid, which exploits multiple binding modes. Together, these results establish molecular-level design principles for antifouling membranes: the combination of zwitterionic hydration, structured interfacial water, and controlled amphiphilic balance in r-ZAC membranes provides superior resistance to organic fouling relative to PA.

Cross-linked polyamide↗
DOE OSTI2025

Measuring error rates of mid-circuit measurements

High-fidelity mid-circuit measurements, which read out the state of specific qubits in a multiqubit processor without destroying them or disrupting their neighbors, are a critical component for useful quantum computing. They enable fault-tolerant quantum error correction, dynamic circuits, and other paths to solving classically intractable problems. But there are few methods to assess their performance comprehensively. In this work, we address this gap by introducing the first randomized benchmarking protocol that measures the rate at which mid-circuit measurements induce errors in many-qubit circuits. Using this protocol, we detect and eliminate previously undetected measurement-induced crosstalk in a 20-qubit trapped-ion quantum computer. Then, we use the same protocol to measure the rate of measurement-induced crosstalk error on a 27-qubit IBM Q processor, and quantify how much of that error is eliminated by dynamical decoupling.

Hothem, Daniel [Sandia National Laboratories (SNL-↗
DOE OSTI2019

Angle-resolved photoemission spectroscopy of a Fermi–Hubbard system

Angle-resolved photoemission spectroscopy (ARPES) measures the single-particle excitations of a many-body quantum system with energy and momentum resolution, providing detailed information about strongly interacting materials. ARPES directly probes fermion pairing, and hence is a natural technique to study the development of superconductivity in systems ranging from high-temperature superconductors to unitary Fermi gases. In these systems, a remnant gap-like feature persists in the normal state. Developing a quantitative understanding of these so-called pseudogap regimes may elucidate details about the pairing mechanisms that lead to superconductivity, but this is difficult in real materials partly because the microscopic Hamiltonian is not known. Here, we report on the development of ARPES to study strongly interacting fermions in an optical lattice using a quantum gas microscope. We benchmark the technique by measuring the occupied single-particle spectral function of an attractive Fermi–Hubbard system across the BCS–BEC crossover and comparing the results to those of quantum Monte Carlo calculations. We find evidence for a pseudogap that opens well above the expected critical temperature for superfluidity. This technique may also be applied to the doped repulsive Hubbard model, which is expected to exhibit a pseudogap at temperatures close to those achieved in recent experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd) with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗