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DOE OSTI2024

Establishing performance metrics for quantitative non-targeted analysis: a demonstration using per- and polyfluoroalkyl substances

Abstract Non-targeted analysis (NTA) is an increasingly popular technique for characterizing undefined chemical analytes. Generating quantitative NTA (qNTA) concentration estimates requires the use of training data from calibration “surrogates,” which can yield diminished predictive performance relative to targeted analysis. To evaluate performance differences between targeted and qNTA approaches, we defined new metrics that convey predictive accuracy, uncertainty (using 95% inverse confidence intervals), and reliability (the extent to which confidence intervals contain true values). We calculated and examined these newly defined metrics across five quantitative approaches applied to a mixture of 29 per- and polyfluoroalkyl substances (PFAS). The quantitative approaches spanned a traditional targeted design using chemical-specific calibration curves to a generalizable qNTA design using bootstrap-sampled calibration values from “global” chemical surrogates. As expected, the targeted approaches performed best, with major benefits realized from matched calibration curves and internal standard correction. In comparison to the benchmark targeted approach, the most generalizable qNTA approach (using “global” surrogates) showed a decrease in accuracy by a factor of ~4, an increase in uncertainty by a factor of ~1000, and a decrease in reliability by ~5%, on average. Using “expert-selected” surrogates ( n = 3) instead of “global” surrogates ( n = 25) for qNTA yielded improvements in predictive accuracy (by ~1.5×) and uncertainty (by ~70×) but at the cost of further-reduced reliability (by ~5%). Overall, our results illustrate the utility of qNTA approaches for a subclass of emerging contaminants and present a framework on which to develop new approaches for more complex use cases. Graphical Abstract

Pu, Shirley (ORCID:0000000201223797)↗

DOE OSTI2021

Using Computationally-Determined Properties for Machine Learning Prediction of Self-Diffusion Coefficients in Pure Liquids

The ability to predict transport properties of liquids quickly and accurately will greatly improve our understanding of fluid properties both in bulk and complex mixtures, as well as in confined environments. Such information could then be used in the design of materials and processes for applications ranging from energy production and storage to manufacturing processes. As a first step, we consider the use of machine learning (ML) methods to predict the diffusion properties of pure liquids. Recent results have shown that Artificial Neural Networks (ANNs) can effectively predict the diffusion of pure compounds based on the use of experimental properties as the model inputs. In the current study, a similar ANN approach is applied to modeling diffusion of pure liquids using fluid properties obtained exclusively from molecular simulations. A diverse set of 102 pure liquids is considered, ranging from small polar molecules (e.g., water) to large nonpolar molecules (e.g., octane). Self-diffusion coefficients were obtained from classical molecular dynamics (MD) simulations. Since nearly all the molecules are organic compounds, a general set of force field parameters for organic molecules was used. The MD methods are validated by comparing physical and thermodynamic properties with experiment. Computational input features for the ANN include physical properties obtained from the MD simulations as well as molecular properties from quantum calculations of individual molecules. Furthermore, fluid properties describing the local liquid structure were obtained from center of mass radial distribution functions (COM-RDFs). Feature sensitivity analysis revealed that isothermal compressibility, heat of vaporization, and the thermal expansion coefficient were the most impactful properties used as input for the ANN model to predict the MD simulated self-diffusion coefficients. The MD-based ANN successfully predicts the MD self-diffusion coefficients with only a subset (2 to 3) of the available computationally determined input features required. A separate ANN model was developed using literature experimental self-diffusion coefficients as model targets. Although this second ML model was not as successful due to a limited number of data points, a good correlation is still observed between experimental and ML predicted self-diffusion coefficients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Neutron and Gamma-Ray Imaging of Th-232 and Cm-244 Using Organic Glass Scintillators

Modern nuclear safeguards require detection and characterization capabilities suitable for a wide variety of radiation sources and applications. Field-deployable detection systems have also had to modernize to meet changing needs. Recent developments in organic scintillator technology have resulted in the creation of an organic glass scintillator (OGS) at Sandia National Laboratory which is composed of a 9:1 mixture of glass compounds C42H36Si and C51H44Si. The novel scintillator composition was implemented into the design for a dual-particle capable imaging system at the University of Michigan. This work presents new results from two experiments demonstrating the gamma-ray and fast-neutron imaging capabilities of the organic glass system. Gamma spectroscopy was also performed using CeBr3 scintillators that are part of the imager design. Measurements were performed at Lawrence Livermore National Laboratory using 232Th metal hemishells and an encapsulated 244Cm oxide source. Successful gamma-ray imaging of the 232Th distributed sources is demonstrated with the glass imager, but there were no appreciable neutrons from the 232Th for neutron imaging. Promising neutron and gamma-ray imaging results of 244Cm are demonstrated despite limited imaging event statistics available in this measurement. Gamma-ray spectroscopy results were able to identify 232Th using prominent emissions at 239, 338, 583, and 911 keV. 244Cm was identified from emissions of 43, 99, and 153 keV. These results demonstrate the potential of organic glass imaging for nuclear nonproliferation or characterization efforts.

Lopez, Ricardo [Univ. of Michigan, Ann Arbor, MI (↗

DOE OSTI2023

Challenges and successes in establishing a multipurpose fuels and materials irradiation capsule [Slides]

This presentation discusses the challenges and success related to designing and fabricating multipurpose capsules for irradiation experiments for irradiation within the Advanced Test Reactor (ATR) to be presented at tje DEVICE-MTR irradiation experiment design working group meeting hosted by the Japanese Atomic Energy Agency (JAEA). The information herein is limited to the design of the capsules only and no programmatic information from any project supporting the design of the multipurpose capsule is discussed. The intent of the design team was establish a capsule design that could accommodate multiple different irradiation project needs for the irradiation of nuclear fuel and materials of interest in the nuclear field. The main points of the presentation are as follows: use of tin as a molten thermal bond material was selected for the fueled capsule design and was found to be inadequate as it would corrode the stainless steel at high temperatures, this capsule design has high sensitivity to manufacturing of the gas gap and control of the gas mixture, and the fueled capsule has experienced welding challenges with the inner capsule material 800H Incoloy.

42 ENGINEERING↗

DOE OSTI2026

Plasma-Assisted Pre-Chamber Ignition System for Highly Dilute Stoichiometric Heavy-Duty Natural Gas Engines (Final Technical Report)

This project explored advanced ignition technologies to significantly enhance efficiency and reduce operating costs for heavy-duty natural gas engines operating at stoichiometric conditions, while meeting ultra-low NOx emission standards. The main goal was to develop and validate a plasma-assisted pre-chamber ignition system that could deliver at least a 2% increase in brake thermal efficiency (BTE) and a 4% decrease in total cost of ownership (TCO) compared to a typical multi-cylinder engine with three-way catalyst aftertreatment, ensuring compatibility with the expected 2027 EPA/CARB regulations. In the first half of the project, the research team concentrated on developing and testing plasma-assisted pre-chamber ignition using nanosecond pulsed discharges. Extensive experiments were conducted in an optically accessible rapid-compression and expansion machine, a constant-volume chamber, and an optical single-cylinder engine. Experiments were coupled with CFD simulations. The work produced unique insights into pre-chamber flame formation, jet ignition, dilution effects, and flame quenching at pressures, temperatures, and dilution levels relevant to engines. Although plasma-assisted ignition showed promise in controlled lab settings, the research also identified fundamental and practical challenges when applying this technology to real engine conditions. Midway through the project, a crucial pivot was made, guided by three key findings. First, the power electronics required for nanosecond plasma discharges were found to be too costly for commercial use, undermining the project’s cost-of-ownership goals. Second, nanosecond plasma ignition was highly sensitive to turbulent flow in the pre-chamber, resulting in lower ignition reliability than traditional spark under engine-like conditions. Third, achieving a truly diffuse low-temperature plasma at high pressures near top dead center was not possible, reducing the anticipated chemical enhancement benefits. These results collectively suggested that continuing with plasma-assisted ignition was unlikely to meet both efficiency and cost objectives. In response, the project shifted focus to a more realistic approach: enhancing traditional spark-based pre-chamber ignition with significantly less spark energy. Using insights gained earlier in the project, the team redesigned the pre-chamber to maintain high dilution tolerance and quick combustion, even with lower ignition energy. Testing confirmed that with optimized pre-chamber design and combustion timing, a lower-energy spark could reliably ignite highly diluted stoichiometric mixtures, reduce burn time, and boost thermal efficiency. Final engine testing and techno-economic analysis verified that this revised approach successfully achieved the project goals. The optimized pre-chamber ignition system provided over a 2% increase in calculated brake thermal efficiency compared to the baseline engine. Notably, the lower ignition energy and simplified hardware reduced component stress, extended maintenance intervals, and lowered the total cost of ownership. When used with stoichiometric operation and traditional three-way aftertreatment, the system remained compatible with near-zero NOx emissions targets without increasing cost or complexity in the emissions control system. In summary, although the project deviated from its initial plasma-assisted ignition idea, the work produced a more practical and commercially viable solution. The results show that precisely optimized, low-energy pre-chamber spark ignition can significantly improve efficiency and reduce overall ownership costs for heavy-duty natural gas engines. This directly aligns with DOE goals for cleaner, more efficient, and cost-effective transportation technologies.

03 NATURAL GAS↗

NASA NTRS1978

Development of a process for high capacity-arc heater production of silicon

The realization of low cost, electric power from large-area silicon, photovoltaic arrays will depend on the development of new methods for large capacity production of solar grade (SG) silicon with a cost of less than $10 per kilogram by 1986 (established Department of Energy goal). The objective of the program is to develop a method to produce SG silicon in large quantities based on the high temperature-sodium reduction of silicon tetrachloride (SiCl4) to yield molten silicon and the coproduct salt vapor (NaCl). Commercial ac electric arc heaters will be utilized to provide a hyper-heated mixture of argon and hydrogen which will furnish the required process energy. The reactor is designed for a nominal silicon flow rate of 45 kg/hr. Analyses and designs have been conducted to evaluate the process and complete the initial design of the experimental verification unit.

Reed, W. H.↗

NASA NTRS2004

Edge Diffusion Flame Propagation and Stabilization Studied

In most practical combustion systems or fires, fuel and air are initially unmixed, thus forming diffusion flames. As a result of flame-surface interactions, the diffusion flame often forms an edge, which may attach to burner walls, spread over condensed fuel surfaces, jump to another location through the fuel-air mixture formed, or extinguish by destabilization (blowoff). Flame holding in combustors is necessary to achieve design performance and safe operation of the system. Fires aboard spacecraft behave differently from those on Earth because of the absence of buoyancy in microgravity. This ongoing in-house flame-stability research at the NASA Glenn Research Center is important in spacecraft fire safety and Earth-bound combustion systems.

Takahashi, Fumiaki↗

NASA NTRS2006

Advanced Chemical Propulsion

Advanced Chemical Propulsion (ACP) provides near-term incremental improvements in propulsion system performance and/or cost. It is an evolutionary approach to technology development that produces useful products along the way to meet increasingly more demanding mission requirements while focusing on improving payload mass fraction to yield greater science capability. Current activities are focused on two areas: chemical propulsion component, subsystem, and manufacturing technologies that offer measurable system level benefits; and the evaluation of high-energy storable propellants with enhanced performance for in-space application. To prioritize candidate propulsion technology alternatives, a variety of propulsion/mission analyses and trades have been conducted for SMD missions to yield sufficient data for investment planning. They include: the Advanced Chemical Propulsion Assessment; an Advanced Chemical Propulsion System Model; a LOx-LH2 small pumps conceptual design; a space storables propellant study; a spacecraft cryogenic propulsion study; an advanced pressurization and mixture ratio control study; and a pump-fed vs. pressure-fed study.

Alexander, Leslie, Jr.↗

NASA NTRS2010

Experimental and Numerical Investigation of Flow Properties of Supersonic Helium-Air Jets

Heated high speed subsonic and supersonic jets operating on- or off-design are a source of noise that is not yet fully understood. Helium-air mixtures can be used in the correct ratio to simulate the total temperature ratio of heated air jets and hence have the potential to provide inexpensive and reliable flow and acoustic measurements. This study presents a combination of flow measurements of helium-air high speed jets and numerical simulations of similar helium-air mixture and heated air jets. Jets issuing from axisymmetric convergent and convergent-divergent nozzles are investigated, and the results show very strong similarity with heated air jet measurements found in the literature. This demonstrates the validity of simulating heated high speed jets with helium-air in the laboratory, together with the excellent agreement obtained in the presented data between the numerical predictions and the experiments. The very close match between the numerical and experimental data also validates the frozen chemistry model used in the numerical simulation.

Miller, Steven A. E.↗

NASA NTRS2011

Vibration Considerations for Cryogenic Tanks Using Glass Bubbles Insulation

The use of glass bubbles as an efficient and practical thermal insulation system has been previously demonstrated in cryogenic storage tanks. One such example is a spherical, vacuum-jacketed liquid hydrogen vessel of 218,000 liter capacity where the boiloff rate has been reduced by approximately 50 percent. Further applications may include non-stationary tanks such as mobile tankers and tanks with extreme duty cycles or exposed to significant vibration environments. Space rocket launch events and mobile tanker life cycles represent two harsh cases of mechanical vibration exposure. A number of bulk fill insulation materials including glass bubbles, perlite powders, and aerogel granules were tested for vibration effects and mechanical behavior using a custom design holding fixture subjected to random vibration on an Electrodynamic Shaker. The settling effects for mixtures of insulation materials were also investigated. The vibration test results and granular particle analysis are presented with considerations and implications for future cryogenic tank applications. A thermal performance update on field demonstration testing of a 218,000 L liquid hydrogen storage tank, retrofitted with glass bubbles, is presented. KEYWORDS: Glass bubble, perlite, aerogel, insulation, liquid hydrogen, storage tank, mobile tanker, vibration.

Werlink, Rudolph J.↗

NASA NTRSDate not supplied

Computational Fluid Dynamics Simulation of A Hazardous Gas Purge System in an EUS Aft Adapter Umbilical Plate Concept

The Fluid Dynamics Branch at the NASA Marshall Space Flight Center actively supports flight programs through a variety of in-line analyses. One area of expertise is the mitigation of hazardous gas mixtures that may form during nominal vehicle fueling operation. After the successful Artemis I launch, design cycles for future iterations of the vehicle are in progress. The subject of this work concerns the analysis of a hazardous gas mitigation system concept for a future upper stage.

Riley D Bridges↗

NASA NTRSDate not supplied

Computational Fluid Dynamics Simulation of A Hazardous Gas Purge System in an EUS Aft Adapter Umbilical Plate Concept

Riley Bridges↗

NASA NTRS1986

Viscometer for low frequency, low shear rate measurements

A computer-controlled torsion-oscillator viscometer with low 0.5 Hz frequency and very low 0.05/s shear rate is designed to precisely study shear-sensitive fluids such as microemulsions, gels, polymer solutions and melts, colloidal solutions undergoing coagulation, and liquid mixtures near critical points. The viscosities are obtained from measurements of the logarithmic decrement of an underdriven oscillator. The viscometer is found to have a resolution of 0.2 percent when used with liquid samples and a resolution of 0.4 percent when used with a dense gaseous sample. The design is compatible with submillikelvin temperature control.

Berg, R. F.↗

DOE OSTI2021

Oxidation of an iso-paraffinic alcohol-to-jet fuel and n-heptane mixture: an experimental and modelling study

Oxidation of ATJ/n-heptane blends was studied over a wide range of test conditions, using single pulse shock tubes. Test conditions were designed to study the effect of pressure (4 and 50 bar), and fuel loading (~100-1400 ppm) on the oxidation of the blends across a wide range of temperatures (800-1300 K). These effects were observed by measuring concentrations of intermediate species formed using in-line Gas Chromatography (GC) and GCxGC TOF-MS. Results showed that increasing the initial fuel load does not have a significant impact on the results. However, increasing the pressure shifts the mixture reactivity to a lower temperature by about 150 K and causes the fuel to be oxidized instead of decomposing pyrolytically as at lower pressures. Additional experiments for pure ATJ and pure n-heptane were performed at conditions matching the ATJ/n-heptane 50 bar experiments to analyze the differences between the pure and mixed fuels. Speciation measurements were compared against predictions from a detailed kinetic model. The ability of the kinetic model to capture the effects of varying experimental test conditions on the evolution of intermediate species is discussed and kinetic analyses have been conducted to identify the important reaction pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Chemistry-mediated Ostwald ripening in carbon-rich C/O systems at extreme conditions

Abstract There is significant interest in establishing a capability for tailored synthesis of next-generation carbon-based nanomaterials due to their broad range of applications and high degree of tunability. High pressure (e.g., shockwave-driven) synthesis holds promise as an effective discovery method, but experimental challenges preclude elucidating the processes governing nanocarbon production from carbon-rich precursors that could otherwise guide efforts through the prohibitively expansive design space. Here we report findings from large scale atomistically-resolved simulations of carbon condensation from C/O mixtures subjected to extreme pressures and temperatures, made possible by machine-learned reactive interatomic potentials. We find that liquid nanocarbon formation follows classical growth kinetics driven by Ostwald ripening (i.e., growth of large clusters at the expense of shrinking small ones) and obeys dynamical scaling in a process mediated by carbon chemistry in the surrounding reactive fluid. The results provide direct insight into carbon condensation in a representative system and pave the way for its exploration in higher complexity organic materials. They also suggest that simulations using machine-learned interatomic potentials could eventually be employed as in-silico design tools for new nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Thermal Model Heat Rate Predictions of the AGR-5/6/7 Experiment

Several fuel and material irradiation experiments have been planned for the U.S. Department of Energy Advanced Gas Reactor Fuel Development and Qualification Program, which supports the development and qualification of tristructural isotropic (TRISO) coated particle fuel for use in high-temperature gas-cooled reactors. The goals of these experiments are to provide irradiation performance data to support fuel process development, qualify fuel for normal operating conditions, support development of fuel performance models and codes, and provide irradiated fuel and materials for post-irradiation examination and safety testing. Originally planned and named as separate fuel experiments, but subsequently combined into a single test train. AGR-5/6/7 will test low-enriched uranium oxycarbide (UCO – a heterogeneous mixture of uranium oxide and uranium carbide) TRISO fuel. The AGR-5/6 portion of the experiment will provide data to support qualification of the selected reference fuel design, while the AGR-7 portion will serve as a margin test, irradiating the fuel beyond normal operating conditions. During irradiation, the temperature in each capsule is controlled by varying the helium / neon gas mixture flowing through the capsule until the desired thermocouple temperature is reached. Further adjustments can be made by changing the lobe power and the neutron filter. Three neutron filters are available to use as the experiment burns up the fissionable fuel. A thermal finite element model has been created for the five capsules comprising the AGR-5/6/7 experiment. Heat rates from a physics analysis are imported into the model along with fast neutron fluence. Graphite shrinkage due to the fast neutron fluence is incorporated into the model. Gas gaps change as a function of fast neutron fluence. Radiation heat transfer is a major contributor in this model. This is a large model with more than 1 million finite element brick elements. More than 150 different parts are modeled in the finite element model and communicate with each other from a heat transfer sense. More than 50 thermocouples are used in the experiment and are compared to actual measurements. The experiment is composed of five separate stainless steel capsules all welded together. This paper presents a method used to predict the gas mixture in the event that all of the thermocouples fail in a particular capsule. Curve fitting of heat rates from previous cycles and projecting them into the future is the basis of the method.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Mathematical modeling of novel porous transport layer architectures for proton exchange membrane electrolysis cells

Thin foil based porous transport layers (PTLs) that contain highly structured pore arrays have shown promise as anode PTLs in proton exchange membrane electrolysis cells. These novel PTLs, fabricated with advanced manufacturing techniques, produce thin, tunable, multifunctional layers with reduced flow and interfacial resistances and high thermal and electric conductivities. To further optimize their design, it is important to understand their fundamental impact on the transport of protons, electrons, and liquid/vapor mixtures in the electrode. In this work, we develop a two-dimensional multiphysics model to simulate the coupled electrochemistry and multiphase transport in an electrolysis cell operated with the novel PTL architecture. The results show that larger pores improve access of water to the anode catalyst layer, which is beneficial for both the oxygen evolution reaction and membrane hydration. Larger pore sizes also improve oxygen gas transport from the catalyst layer, because generated oxygen gas is forced to travel in-plane through the anode catalyst layer until it reaches a pore opening that is connected to a channel. The discussed results confirm that the proposed thin foil based PTLs are fundamentally different from conventional PTLs, such as felts or layered meshes. The model developed in this work also provides generalizable insight into fundamental PEMEC phenomena, such as the competition between liquid and gas phase transport, membrane hydration and water management, and nonuniform electrochemical reactions, which are processes relevant to all PEMEC designs.

25 ENERGY STORAGE↗

DOE OSTI2025

NewLife Nuclear - An Environmentally and Economically Minded Solution for Fusion Energy Waste Handling

Energy demand is rising as a result of innovative and increasingly more energy intensive processes coming to fruition, particularly through the recent interest in the development of AI data centers as well as manufacturing with the push towards increasing domestic manufacturing interest. Fusion energy can provide virtually limitless energy to support this increase in energy demand. Fusion energy concepts, largely classified as magnetic fusion energy (MFE) and inertial fusion energy (IFE) are being pursued, each having unique challenges to overcome before the successful deployment of electricity to the grid. Achieving fusion ignition on the National Ignition Facility, first in December 2022, and eight times since, has demonstrated the scientific viability of the IFE approach. Meanwhile, MFE test stands continue to improve confinement times, making meaningful strides in progressing towards experimental scientific viability. In each of these approaches, an emphasis is placed on generating more power out of the system than what is required to power the system. An under-researched area applicable to both IFE and MFE is handling activated waste coming out of fusion energy systems, both in the course of normal daily operations, as well as in intermittent periods as structural materials may need to be replaced. In the context of an IFE plant system, commonly discussed plant designs suggest targets are ignited within a chamber at a rate of up to one million targets per day. Between each shot, the chamber housing the ignition event will clear a portion of the chamber – resulting in a mixture of vaporized target gas, target debris, and other materials being expelled from the chamber [source]. Additionally, IFE system concepts typically discuss the modularization of plant designs, which are expected to be replaced periodically as the components degrade over time. This would result in the irradiated chamber structure materials, likely metals and alloys, needing to be removed and safely stored. In MFE plant systems, while targets are not ignited at a repetition rate with the frequent chamber clearing as is expected in IFE plant systems, it is anticipated that portions of the confinement area interfacing with the hot plasma will need to be replaced periodically. In each system, without additional investment and research into alternative processing and recycling methods, the result is storing irradiated materials, and other elements in a safe containment area until they are no longer activated. – resulting in significant waste both economic and environmental.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗