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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Modeling dissociation of ionic liquids with electrolyte NRTL model

Dissociation of ionic liquids (ILs) is critical to electrochemical process performance by affecting ionic conductivity. Prior studies of thermodynamic modeling either assumed no dissociation or complete dissociation that were not consistent with experimental observations. This work presented an eNRTL model for three aqueous imidazolium-based IL systems: [Emim][EtSO 4 ], [Emim][TFA], and [Emim][TfO]. The model accurately correlates the IL dissociation and VLE data in the entire concentration range from pure IL to infinite dilution aqueous solution. The system non-ideality is dominated by the dissociation chemistry. Dissociation behavior is driven by strong short-range interaction of the molecular IL-water pair relative to the dissociated IL-water pair, consistent with prior studies indicating that molecular IL and water can form an energetically favorable complex. The interaction energy parameters calculated in this work qualitatively agrees with the hydrogen bonding ability of the anions previously reported. This research not only provides a model that well describes the IL dissociation but also demonstrates the physical significance of eNRTL model.

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

QCD analysis of Δ S = 0 hadronic parity violation

We present a QCD analysis of the effective weak Hamiltonian at hadronic energy scales for strangeness-nonchanging (ΔS = 0) hadronic processes. Performing a leading-order renormalization group analysis in QCD from the W to the O(2 GeV) energy scale, we derive the pertinent effective Hamiltonian for hadronic parity violation, including the effects of both neutral and charged weak currents. We compute the complete renormalization group evolution of all isosectors and the evolution through heavy-flavor thresholds for the first time. We show that the additional four-quark operators that enter below the W mass scale from QCD operator mixing effects form a closed set, and they result in a 12 x 12 anomalous dimension matrix. Computing the resulting effective Hamiltonian and comparing to earlier results, we affirm the importance of operator mixing effects and find, as an example, that the parity-violating pion-nucleon coupling constant, using the factorization Ansatz and an assessment of the pertinent quark charge of the nucleon in lattice QCD at the 2 GeV scale, is in better agreement with recent experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

X-ray Photoelectron Spectroscopy Analysis of Nafion-Containing Samples: Pitfalls, Protocols, and Perceptions of Physicochemical Properties

X-ray photoelectron spectroscopy (XPS) is one of the most common techniques used to analyze the surface composition of catalysts and support materials used in polymer electrolyte membrane (PEM) fuel cells and electrolyzers, providing important insights for further improvement of their properties. Characterization of catalyst layers (CLs) is more challenging, which can be at least partially attributed to the instability of ionomer materials such as Nafion during measurements. This work explores the stability of Nafion during XPS measurements, illuminating and addressing Nafion degradation concerns. The extent of Nafion damage as a function of XPS instrumentation, measurement conditions, and sample properties was evaluated across multiple instruments. Results revealed that significant Nafion damage to the ion-conducting sulfonic acid species (>50% loss in sulfur signal) may occur in a relatively short time frame (tens of minutes) depending on the exact nature of the sample and XPS instrument. This motivated the development and validation of a multipoint XPS data acquisition protocol that minimizes Nafion damage, resulting in reliable data acquisition by avoiding significant artifacts from Nafion instability. The developed protocol was then used to analyze both thin film ionomer samples and Pt/C-based CLs. Comparison of PEM fuel cell CLs to Nafion thin films revealed several changes in Nafion spectral features attributed to charge transfer due to interaction with conductive catalyst and support species. This study provides a method to reliably characterize ionomer-containing samples, facilitating fundamental studies of the catalyst-ionomer interface and more applied investigations of structure-processing-performance correlations in PEM fuel cell and electrolyzer CLs.

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

Radiation-Induced Effects on the Extraction Properties of Hexa-n-octylnitrilo-triacetamide (HONTA) Complexes of Americium and Europium

The candidate An(III)/Ln(III) separation ligand hexa-n-octylnitrilo-triacetamide (HONTA) was irradiated under envisioned SELECT (Solvent Extraction from Liquid waste using Extractants of CHON-type for Transmutation) process conditions (n-dodecane/0.1 M HNO 3 ) using a solvent test loop in conjunction with cobalt-60 gamma irradiation. The extent of HONTA radiolysis and complimentary degradation product formation was quantified by HPLC-ESI-MS/MS. Further, the impact of HONTA radiolysis on process performance was evaluated by measuring the change in 243 Am and 154 Eu distribution ratios as a function of absorbed gamma dose. HONTA was found to decay exponentially with increasing dose, affording a dose coefficient of d = (4.48 ± 0.19) × 10 –3 kGy –1 . Multiple degradation products were detected by HPLC-ESI-MS/MS with dioctylamine being the dominant quantifiable species. Both 243 Am and 154 Eu distribution ratios exhibited an induction period of ~70 kGy for extraction (0.1 M HNO 3 ) and back-extraction (4.0 M HNO 3 ) conditions, after which both values decreased with absorbed dose. The decrease in distribution ratios was attributed to a combination of the destruction of HONTA and ingrowth of dioctylamine, which is capable of interfering in metal ion complexation. Furthermore, the loss of HONTA with absorbed gamma dose was predominantly attributed to its reaction with the n-dodecane radical cation (R˙ + ). These R˙ + reaction kinetics were measured for HONTA and its 241 Am and 154 Eu complexes using picosecond pulsed electron radiolysis techniques. All three second-order rate coefficients (k) were essentially diffusion limited in n-dodecane indicating a significant reaction pathway: k(HONTA + R˙ + ) = (7.6 ± 0.8) × 10 9 M –1 s –1 , k(Am(HONTA) 2 + R˙ + ) = (7.1 ± 0.7) × 10 10 M –1 s –1 , and k(Eu(HONTA) 2 + R˙ + ) = (9.5 ± 0.5) × 10 10 M –1 s –1 . HONTA-metal ion complexation afforded an order-of-magnitude increase in rate coefficient. Additional nanosecond time-resolved measurements showed that both direct and indirect HONTA radiolysis yielded the short-lived (< 100 ns) HONTA radical cation and a second long-lived (µs) species identified as the HONTA triplet excited state. The latter was confirmed by a series of oxygen quenching picosecond pulsed electron measurements, affording a quenching rate coefficient of k( 3 [HONTA]* + O 2 ) = 2.2 × 10 8 M –1 s –1 . Overall, both the HONTA radical cation and triplet excited state are important precursors to the suite of measured HONTA degradation products.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Charged-particle spectra from μ – capture on Al

Published data on the emission of charged particles following nuclear muon capture are extremely limited. In addition to its interest as a probe of the nuclear response, these data are important for the design of some current searches for lepton flavor violation. This work presents momentum spectra of protons and deuterons following μ- capture in aluminum. It is the first measurement of a muon capture process performed with a tracking spectrometer. A precision of better than 10% over the momentum range of 100–190MeV/c for protons is obtained; for deuterons of 145–250MeV/c the precision is better than 20%. The observed partial yield of protons with emission momenta above 80MeV/c (kinetic energy 3.4MeV) is 0.0322 ± 0.0007(stat) ± 0.0022(syst) per capture, and for deuterons above 130MeV/c (4.5MeV) it is 0.0122 ± 0.0009(stat) ± 0.0006(syst). Extrapolating to total yields gives 0.045 ± 0.001(stat) ± 0.003(syst) ± 0.001(extrapolation) per capture for protons and 0.018 ± 0.001(stat) ± 0.001(syst)± 0.002(extrapolation) for deuterons, which are the most precise measurements of these quantities to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Stochasticity in microbiology: managing unpredictability to reach the Sustainable Development Goals

Pure (single) cultures of microorganisms and mixed microbial communities (microbiomes) have been important for centuries in providing renewable energy, clean water and food products to human society and will continue to play a crucial role to pursue the Sustainable Development Goals. To use microorganisms effectively, microbial engineered processes require adequate control. Microbial communities are shaped by manageable deterministic processes, but also by stochastic processes, which can promote unforeseeable variations and adaptations. Here, we highlight the impact of stochasticity in single culture and microbiome engineering. First, we discuss the concepts and mechanisms of stochasticity in relation to microbial ecology of single cultures and microbiomes. Second, we discuss the consequences of stochasticity in relation to process performance and human health, which are reflected in key disadvantages and important opportunities. Third, we propose a suitable decision tool to deal with stochasticity in which monitoring of stochasticity and setting the boundaries of stochasticity by regulators are central aspects. Stochasticity may give rise to some risks, such as the presence of pathogens in microbiomes. We argue here that by taking the necessary precautions and through clever monitoring and interpretation, these risks can be mitigated.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Cooperative Research and Development Agreement among National Energy Technology Laboratory, University of Wyoming, and Energy Capital Economic Development [Abstract]

NETL is partnering with the University of Wyoming (UW) and ECED to mature a promising process for the recovery of rare earth elements (REE) and critical metals (CM) from the Powder River Basin (PRB) in Wyoming. The project will identify promising ash candidates from operating power generation facilities and optimize NETL’s proprietary REE and CM extraction and enrichment process for those materials, ultimately culminating in the creation and start-up of a pilot-scale production facility. This facility will demonstrate process performance and validate project economics, reducing the risk and uncertainty for further scale-up.

36 MATERIALS SCIENCE↗
DOE OSTI2021

CCF Parameter Estimations, 2020 Update

This report documents the quantitative results of the common-cause failure (CCF) data collection effort (which included data through 2020) and summarizes the results of the parameter estimation quantification process performed on CCF data in the U.S. Nuclear Regulatory Commission (NRC) CCF database. This is the 2020 update to NUREG/CR-5497, updating data and parameter estimations for CCFs. This release, CCF Parameter Estimation 2020, reflects the CCF data contained within the CCF database, https://rads.inl.gov/Pages/CCF.aspx, by executing (in August 2021) the CCF query rules in the folder SPAR Rules 2020. The data covers the period from 1/1/2006 to 12/31/2020, the most recent 15-year period in which data are available. The use of the most recent rolling 15-year data in parameter estimation differs from previous updates, in which 1/1/1997 was used as the starting date (e.g., 1/1/1997 to 12/31/2015 for the 2015 update, 1/1/1997 to 12/31/2012 for the 2012 update). The new date range (i.e., the most recent 15-year period), was selected for this CCF update so as to be consistent with the date range chosen for the component reliability parameter estimation, and with the effort to include sufficient data for analysis while simultaneously reflecting the most recent industry performance. These results are appropriate for use in probabilistic risk assessment (PRA) studies, including the Standardized Plant Analysis Risk (SPAR) models of commercial nuclear power plants (NPPs) in the U.S. This update may be referred as: U.S. Nuclear Regulatory Commission, "CCF Parameter Estimations, 2020 Update," https://nrcoe.inl.gov/publicdocs/CCF/ccfparamest2020.pdf, November 2021.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Enabling Real-time Scattering Data Analysis with Scalable Optimization [Slides]

Diffraction experiments produce datasets with rich multidimensional physics information such as microstructure, equations of state, crystal structure, elastoplastic properties, and other key inputs to LANL mission-essential multiphysics models. This information is typically extracted through a process called Rietveld refinement, which involves selecting appropriate models of the instrument, crystal structure, and microstructure, identifying suitable starting values, and then fitting often hundreds of model parameters using a sequence of empirical parameter turnon/off sequences within a non-global gradient-based optimization. Extensive user expertise is required to properly setup a refinement, identify appropriate models, and select initial parameter values close to truth, such that the refinement will yield parameter values that are optimally predictive. This is a very tedious manual process performed far after the beamline campaign has ended. As facilities have become capable of generating larger volumes of data, the limitation in throughput due to Rietveld refinement has led to a dramatic increase in unanalyzed data as opposed to an intended increase in new science. In our FY22 TED, we demonstrated an integrated toolset providing near real-time automated Rietveld analysis. If this toolset can be optimized to provide automated Rietveld analysis in real-time, this could alleviate the bottleneck in unanalyzed diffraction data, aid in decision-making during experiments, and increase efficiency of the facility.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Composition Measurements of the HLW APPS Glasses

This report provides the results from the chemical analyses of the glass compositions of the High Activity Waste Aspen Process Performance Simulation (HLW APPS) study glasses, a series of simulated nuclear waste glasses designed and fabricated at Pacific Northwest National Laboratory. These data will be used in the development, validation, and implementation of enhanced property/composition models for waste glass vitrification at Hanford. Chemical analyses were performed on a representative sample of each of the quenched glasses to allow for comparisons with targeted compositions. The relative differences between the targeted and measured concentrations of F- for three glasses and B 2 O 3 for five glasses were greater than 10%. These results can be used in further characterization of this series of glasses, including the normalization of Product Consistency Test results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Viscosity Measurements of the HLW APPS Glasses

The U.S. Department of Energy is responsible for building the Hanford Waste Treatment and Immobilization Plant (WTP) at the Hanford site in Washington to remediate 56 million gallons of radioactive waste historically stored in 177 underground tanks. The Office of River Protection has requested that the Savannah River National Laboratory (SRNL) contribute in areas of recognized capabilities and expertise for glass waste form development to support successful startup of the WTP. SRNL support of this work is defined in the Task Technical and Quality Assurance Plan.1 This report provides results from viscosity measurements on a series of simulated nuclear waste glasses designed and fabricated at Pacific Northwest National Laboratory (PNNL). The glasses were designated the high-level waste – Aspen Process Performance Simulation (HLW-APPS) study glasses. The data provided in this report is to be used in the development, validation, and implementation of enhanced property/composition models for nuclear waste glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

High Precision, High Frequency Printed Antennas

An emerging trend in advanced manufacturing is printed electronics and sensors. The ability to print customized electronics and sensors integrated into functional packages is a growing need within a variety of growing markets such as smart manufacturing, internet of things (IoT), and the small satellite industry. Both Oak Ridge National Laboratory (ORNL) and the MITRE Corporation have seedling research efforts evaluating the potential for future printed electronic systems. High frequency, wide-bandwidth phased array antennas (i.e. >45 GHz) open the door to new applications. However, such sensors require currently prohibitively small feature sizes for commercial 3D printing technologies along with increasing challenges with connecting the driving electronics to such features. An additional finding with related advanced manufacturing challenges is the rapid production of 3D additive connectors for integration with commercial printed circuit boards (PCBs), primarily for advanced in-circuit inspection techniques. This work is developing additive manufacturing processes for producing connected and conductive fine scale 3D features. The primary focus was on aerosol-jet printing (AJP), which has a small minimum resolution (<50 µm) but is traditionally printed flat with small height/width aspect ratios <<1, and developing controls to enable fully 3D, high aspect ratio, and unsupported features. In Phase 1 of this effort, baselines of process performance were characterized, and test coupons produced for both ultra-high frequency antennas and microstructures to support reverse engineering of PCBs. In Phase 2, these efforts will be extended for system demonstration of ultra-high frequency antenna arrays, as well as reverse engineering circuitry for dense PCBs.

42 ENGINEERING↗
DOE OSTI2026

Digital Assurance for Grid Reliability in the Era of Large Load Growth

The rapid expansion of large electric loads is reshaping the operational and regulatory landscape of the U.S. electric grid. These facilities are reaching new scales of expansion, now exceeding a gigawatt per site, and their highly sensitive, digitally driven behaviors introduce new reliability risks. Recent grid events, including large load losses following routine transmission disturbances, highlight the consequences of limited ride-through capability, inconsistent protection settings, inadequate modeling, and lack of behind-the-meter visibility. Parallels to earlier integration challenges of new grid technologies suggest that the grid’s existing processes, standards, and interconnection frameworks are no longer adequate for emerging large loads. This brief synthesizes lessons from the evolution of inverter-based resource regulation and applies them to large-load integration. It identifies critical gaps in modeling accuracy, interconnection processes, performance standards, and compliance mechanisms. Technical recommendations emphasize advanced monitoring, improved modeling, coordinated communication protocols, modernized substations, and structured behind-the-meter control schemes. Collectively, these measures provide a roadmap to maintain bulk power system reliability while enabling the continued growth of large, electrified digital infrastructure.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Direct Feed High-Level Waste APPS Model Glass Testing (DFHLW APPS) Matrix

This report summarizes the data collected during the batching and melting of the Direct Feed High-Level Waste APPS Model Glass Matrix (DFHLW APPS) to serve as a quality-assured validation of the Aspen Process Performance Simulation (APPS) formulation method. Of 15 glasses tested, 12 satisfied all target property constraints. Two glasses, APPS-05 and -06, formed nepheline on canister centerline cooling heat-treatment and failed the Product Consistency Test response limits. Glass APPS-07-2 formed unacceptably high concentrations of crystals (primarily Na3Nd(PO4)2) when heat treated at 950 °C. All other glasses were found to be satisfactory. The measured property values were compared to predicted values from a set of current models. In many cases the current models were found to be inadequate for design of DFHLW glasses. These models are being adjusted to correct for mispredictions. Other models, e.g., density, toxicity characteristic leaching procedure, and sulfur solubility, are adequate for formulation of DFHLW glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

The Integrated Virtual Blast Furnace: Enabling Physics-Based Operational Guidance

As part of a DOE-supported research effort, Purdue University Northwest researchers are collaborating with Oak Ridge National Laboratory and United States Steel Corporation to develop a tool to provide blast furnace operators and engineers with process performance insight comparable to high-fidelity computational fluid dynamics modeling, accelerated to provide “what-if” scenarios at near-real-time speed. This is accomplished by pre-simulating a baseline case and a range of potential operating scenarios to establish how the furnace responds to changing inputs, then training a neural network-based Reduced Order Model to accelerate the speed at which predictions of key parameters can be generated.

Okosun, Tyamo↗
DOE OSTI2026

Biohydrogen Generation from Un-Pretreated Spent Coffee Grounds with Clostridium Thermocellum

Coffee is among the world's most widely consumed beverages, generating 18 million wet tonnes of waste spent coffee grounds annually. Disposal of SCGs is complicated by their high moisture content, their recalcitrant chemical composition, and the presence of caffeine and other bioactive compounds. Dark fermentation is a promising technology for conversion of waste cellulosic biomass into renewable hydrogen, carbon dioxide, and volatile fatty acids. Typical SCGs have high moisture content, are pre-milled to fine particle sizes, and contain 8%-19% cellulose and up to 40% hemicellulose, making them an attractive feedstock for dark fermentation. In this study, we investigate biohydrogen production from unpretreated SCGs using Clostridium thermocellum strain KJC19-9, a cellulolytic bacterium engineered to co-utilize xylose, specifically examining the inhibitory effects of residual caffeine and high solids loadings on microbial growth and hydrogen production efficiency. While SCGs were initially resistant to both cell growth and biohydrogen production, a strategy to co-ferment with low concentrations of cellobiose dramatically enhanced process performance, reducing lag phase duration and enabling cellulosome production for efficient cellulose hydrolysis. This co-substrate approach generated up to 944 mL hydrogen per L reaction from 50 g/L of spent coffee grounds over 120 h (1.34 mol H2/mol carbohydrate), validating SCGs as a promising dark fermentation feedstock and underscoring the value of mixed substrate approaches in consolidated bioprocessing.

08 HYDROGEN↗
DOE OSTI2023

ABF Past Accomplishments - TEA/LCA

The Integrated Analysis task in the Agile BioFoundry (ABF) conducts techno-economic analysis (TEA) and life cycle assessment (LCA) to quantify the economics and environmental impacts of bioprocesses under development. The team from Argonne National Laboratory (ANL) and the National Renewable Energy Laboratory (NREL) develops TEA and LCA models of selected compound targets and hosts of interest to the ABF in an effort to provide an analysis-based foundation to the R&D. To date, the Integrated Analysis task has performed process modeling and analyses on multiple pairings of bioproducts and hosts, centered around major metabolic "beachheads" and "exemplar" molecules chosen for each of the metabolic pathways of interest. This presentation provides an overview of the approach used for TEA and LCA in the ABF and of the progress, outcomes, and impacts of TEA and LCA to support ABF goals, with a focus towards developing bio-based products that are both environmentally and economically viable.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
DOE OSTI2026

Non-Equilibrium Actinide Radiation Chemistry and the Nuclear Fuel Cycle

Actinides are inherently unstable elements that frequently coexist with other radioisotopes, generating intense ionizing radiation fields that drive the formation of non equilibrium oxidation states. These transient species exert a profound mechanistic influence on the radiation response of actinide containing systems due to their unique redox chemistry. Despite their importance, they remain poorly understood, yet such insight is essential for advancing actinide science and accurately predicting radiation driven behavior. Actinide separations—critical for nuclear energy technologies, strategic deterrence, space exploration, and nuclear medicine—depend on precise control of actinide oxidation states to recover targeted elements from complex matrices such as used nuclear fuel. However, during these processes, actinides, their coordination complexes, and the separation media are all exposed to intense, multicomponent (alpha, beta, gamma, etc.) radiation fields that can alter process efficiency, selectivity, and chemical stability. Understanding, controlling, and mitigating radiation induced reactions is therefore key to innovating and optimizing next generation separation technologies. This seminar will provide an overview of the nuclear fuel cycle and non equilibrium actinide radiation chemistry in the context of recovering actinides from used nuclear fuel, with a particular emphasis on direct dissolution–based reprocessing strategies. We will explore time resolved electron pulse radiolysis and alpha and gamma dose accumulation studies, integrated with multiscale computational modeling, to elucidate the molecular level roles of radiation driven, non equilibrium actinide species in process performance and in the radiolytic stability of organic ligands used for actinide recovery. These insights offer new pathways for designing advanced separation methods and next generation solvent systems, with broad implications for the future of the nuclear fuel cycle.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗