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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Volatility Basis Set Distributions and Viscosity of Organic Aerosol Mixtures: Insights from Chemical Characterization Using Temperature-Programmed Desorption–Direct Analysis in Real-Time High-Resolution Mass Spectrometry

Quantitative assessment of gas-particle partitioning of individual components within complex atmospheric organic aerosols (OA) mixtures is critical for predicting and comprehending the formation and evolution of OA particles in the atmosphere. This investigation leverages previously documented data obtained through a temperature programmed desorption - direct analysis in real time – high resolution mass spectrometry (TPD-DART-HRMS) platform. This methodology facilitates the bottom-up construction of volatility basis set (VBS) distributions for constituents found in three biogenic secondary organic aerosol (SOA) mixtures produced through the ozonolysis of a-pinene, limonene, and ocimene. The apparent enthalpies (ΔH*, kJ mol -1 ) and saturated vapor mass concentrations (C T *, µg∙m -3 ) of individual SOA components, determined as a function of temperature (T, K), facilitated an assessment of changes in VBS distributions and gas-particle partitioning with respect to T and atmospheric total organic mass loadings (tOM, µg∙m -3 ). Further, the VBS distributions reveal distinct differences in volatilities among monomers, dimers, and trimers, enabling their categorization into separate volatility bins. At the ambient temperature of T = 298 K, only monomers efficiently partition between gas and particle phases across a broad range of atmospherically relevant total organic mass loadings (tOM) values of 1–100 µg∙m -3 . Partitioning of dimers and trimers becomes notable only at T > 360 K and T > 420 K, respectively. The viscosity of SOA mixtures is assessed using a bottom-up calculation approach, incorporating the input of elemental formulas, ΔH*, C T *, and particle-phase mass fractions of the SOA components. Through this approach, we are able to accurately estimate the variations in SOA viscosity that result from the evaporation of its components. These variations are, in turn, influenced by atmospherically relevant changes in tOM and T. Comparison of the calculated SOA viscosity and diffusivity values with literature reported experimental results shows close agreement, thereby validating the employed calculation approach. These findings underscore the significant potential for TPD-DART-HRMS measurements in enabling the untargeted analysis of organic molecules within OA mixtures. This approach facilitates quantitative assessment of their gas-particle partitioning and allows for the estimation of their viscosity and condensed-phase diffusion, thereby contributing valuable insights to atmospheric models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Wellbore cement alteration and roles of CO 2 and shale during underground hydrogen storage

To mitigate climate change and adopt renewable energy, energy storage is crucial and can be done in the form of hydrogen gas (H 2 ). Subsurface geologic reservoirs are positioned to store H 2 on the largest scales for the longest terms of all potential options. However, H 2 injection may boost reactions that consume hydrogen, generate undesired gases, and alter pore structures of geomedia. To explore the extent of H 2 -associated biotic reactions at a near wellbore location, four experiments were conducted under underground storage conditions with wellbore cement cores and, in most instances, shale samples submerged in synthetic formation brine. Post-reaction gas, aqueous, and solid phase samples were analyzed using olfactory screening and, later, gas chromatography (GC-MS), inductively coupled plasma optical emission spectroscopy (ICP-OES), scanning electron microscopy (SEM), and synchrotron micro-scale x-ray fluorescence (μ-XRF). Within a period of 16 weeks, hydrogen sulfide (H 2 S) was generated in systems containing both H 2 and shale. XRF mapping identified a zone enriched in iron(II) and reduced sulfur along the rim of cement cross sections that was largely associated with CO 2 -induced cement carbonation. Shale did not show noticeable alteration, but there is evidence it contributed to the initial inoculation of the system and provided nutrients for microbes via water-rock interactions. Here, this study considers both rock formations and wellbore cement not previously evaluated concurrently. Findings support understanding and modeling of H 2 -associated biogeochemical reactions during underground hydrogen storage.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Understanding grain refinement and intergranular gas bubble evolution in U-10Mo fuel using phase-field modeling

Monolithic U-10Mo fuel undergoes significant microstructural changes in the form of grain refinement and gas bubble formation during burnup, which degrades its mechanical properties. In this talk, I present a phase-field model for microstructure evolution in U-10Mo developed using the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Simulations demonstrate that grain refinement initiates at pre-existing grain boundaries (GBs) to eliminate the lattice distortion energy caused by the accumulation of self-interstitial loops. By employing an equation of state for xenon gas, we simulate the evolution of gas bubbles in the polycrystal microstructure. Large, interconnected bubbles are found to form along the triple junctions. The effects of defect production rate, diffusivities and GB mobility on the microstructure evolution are systematically studied. Homogenization is employed on the microstructures to obtain effective elastic constants and diffusivity as a function of fission density. The simulations provide critical insights on microstructure and property degradation in U-10Mo fuel.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Multiscale modeling and laser diagnostics to reveal non-equilibrium reaction chemistry at a plasma-liquid interface

Low-temperature, atmospheric-pressure plasmas in contact with liquid are at the core of a wide range of applications including water treatment, medicine, materials synthesis, and chemical transformation. In general, plasma-liquid processes are scientifically compelling because reactivity can be produced without a catalyst, in relatively inert molecules, such as air or nitrogen and liquid water, in their native states at ambient conditions. However, reactions at a plasma-liquid interface are extremely complex, occurring at a multiphase, gas-liquid boundary where excited or dissociate gaseous species dissolve and react with solution-phase species, and unique reaction pathways are induced by non-equilibrium chemistry. In particular, detailed knowledge of the physical and chemical processes, including what species are produced in the gas phase and how these species are subsequently transported across and react near the interfacial region, remains largely unanswered. In this project, modeling of the non-equilibrium reaction chemistry at the interface of low-temperature, atmospheric-pressure plasmas and liquid water is developed, supported by advanced laser diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Identification and control of the exhaust using gas perturbations in the DIII-D tokamak

This paper presents perturbative experiments that enable the validation and development of control-oriented models for exhaust control. We identify the response of the divertor plasma and scrape-off layer in the DIII-D tokamak to deuterium and nitrogen multi-sine perturbations, in favorable and unfavorable field directions for H-mode access. We obtained good signal-to-noise ratios in the 1–10 Hz frequency range by measuring Balmer-alpha, Lyman-alpha, and N 4+ line emission, radiated power, and neutral pressure. We find a similar phase response across gas species and magnetic field directions, while the gain response is nonlinear. With these experiments, we identify a control-oriented model to design a divertor radiated power controller to track specified reference waveforms in conjunction with resonant magnetic perturbations. Although the physics basis for compatibility between detachment and resonant magnetic perturbation edge-localized mode suppression remains to be demonstrated, the present results provide a robust controller that represents a promising step toward future joint control strategies.

detachment control↗
DOE OSTI2025

Equation of State for the Thermodynamic Properties of Trans-1,2-dichloroethene [R-1130(E)]

We present an empirical equation of state in terms of the Helmholtz energy for trans-1,2-dichloroethene [R-1130(E)]. The range of validity is from the triple-point temperature, 223.31 K to 525 K with pressures up to 30 MPa. It may be used to calculate all thermodynamic properties in the fluid phase, including liquid, gas, and supercritical regions. Comparisons are given with existing literature data and estimated uncertainties are provided. In addition, checks were made for correct extrapolation behavior so that the equation behaves in a physically realistic manner when used outside of its range of validity, enabling its use in mixture models. The estimated uncertainties (at a k = 2 or 95 % level of confidence) are based on comparisons with critically assessed data and are 0.25 % for vapor pressure for temperatures in the range 300 K < T < 454 K, rising to 1.5 % as the temperature decreases from 300 K to 265 K. For density in the liquid phase the estimated uncertainty is 0.14 % for temperatures 270 K < T < 410 K and for pressures up to 30 MPa. For the vapor phase the estimated uncertainty in density is 3 %. The uncertainty for liquid-phase heat capacity is 1 % at atmospheric pressure over the temperature range 268 K < T < 309 K, and the uncertainty for the speed of sound in the liquid phase is 0.25 % for temperatures 230 K < T < 420 K and for pressures up to 30 MPa. The uncertainties are larger outside of these specified ranges and in the critical region.

1,2-Dichloroethene↗
DOE OSTI2026

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Semi‐Continuous Ex Situ Carbon Dioxide Mineralization in Produced Water for Calcite Production

ABSTRACT The mineralization of carbon dioxide (CO 2 ) to stable carbonate products is a desirable process for carbon capture utilization and storage (CCUS). However, improving the process economics through creative use of available reactants is necessary to develop a scalable mineralization process. This study details the development of a semi‐continuous CO 2 mineralization process that uses flue gas as a point CO 2 source, produced water (PW) as an alkaline source of Ca 2+ , and NaOH effluent (potentially sourced from integration with the chlor‐alkali process. Operating at a controlled pH allowed for both complete reaction of available Ca 2+ (100% carbonation potential or 9.9 g CO 2 .L –1 PW brine) and for reproducible control of the produced calcium carbonate (CaCO 3 ) product. A full factorial design of experiments was implemented to study the effects of reaction temperature, pH, and gaseous CO 2 concentration on the mineralization and CO 2 capture rates as well as product crystalline structure and morphology. A maximum CO 2 capture rate of 0.315 ± 0.007 kg.L –1 .d –1 was achieved at 25°C and 25% CO 2 . CO 2 gas to liquid phase mass transport is believed to be the rate limiting step. With improved reactor design and optimization, the proposed semi‐continuous mineralization process shows promise for scaling to a pilot scale CO 2 capture technology.

Bennett, Quinn [Institute for Sustainable Energy &↗
DOE OSTI2024

Ionization by XFEL radiation produces distinct structure in liquid water

In the warm dense matter (WDM) regime, where condensed, gas, and plasma phases coexist, matter frequently exhibits unusual properties that cannot be described by contemporary theory. Experiments reporting phenomena in WDM are therefore of interest to advance our physical understanding of this regime, which is found in dwarf stars, giant planets, and fusion ignition experiments. Using 7.1 keV X-ray free electron laser radiation (nominally 5×10 5 J/cm 2 ), we produced and probed transient WDM in liquid water. Wide-angle X-ray scattering (WAXS) from the probe reveals a new ~9 Å structure that forms within 75 fs. By 100 fs, the WAXS peak corresponding to this new structure is of comparable magnitude to the ambient water peak, which is attenuated. Simulations suggest that the experiment probes a superposition of two regimes. In the first, fluences expected at the focus severely ionize the water, which becomes effectively transparent to the probe. In the second, out-of-focus pump radiation produces O 1+ and O 2+ ions, which rearrange due to Coulombic repulsion over 10 s of fs. Our simulations account for a decrease in ambient water signal and an increase in low-angle X-ray scattering but not the experimentally observed 9 Å feature, presenting a new challenge for theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Experimental evidence of non-equilibrium phase separation in supercritical fluids

Supercritical fluids (SCFs), widely utilized in many industries, have long been regarded as homogeneous single-phase media. Recent simulation studies identified different phases (more gas-like or liquid-like) in SCFs at equilibrium, expanding the previous notion but still not addressing non-equilibrium properties of SCFs. Here we reveal the existence of long-lived liquid-like clusters in non-equilibrium SCFs by time-resolved small-angle neutron scattering measurements. Since SCFs in industrial applications frequently operate under dynamic, non-equilibrium conditions rather than strict thermodynamic equilibrium, our findings offer crucial information for improving the use of SCFs in industrial settings, like semiconductor cleaning and plant thermal-hydraulic engineering.

Lee, Juho [Pohang Univ. of Science and Technology ↗
DOE OSTI2024

Surface phase diagrams from nested sampling

From nested sampling, we compute the partition function and, from that, the phase diagram of gas adsorbates, including their anharmonic and configurational degrees of freedom, on flat and stepped surfaces of the Lennard-Jones solid.

Chemistry↗
DOE OSTI2026

High Semi-Volatile Organic Aerosol Contributions Associated with Ammonium Nitrate in the Coastal Urban Environment

Organic components often contribute 50% or more of the submicron aerosol mass in coastal urban environments, but their partitioning between the gas and particle phases is controlled by a complex mixture of unidentified organic compounds that are poorly constrained by observations. This study compares daily filter organic functional groups (OFG) with online organic mass fragments from La Jolla, California, as part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), quantifying the contributions of four types of non-volatile (NV) organic emission sources to the submicron composition. Daily filters retained only 0.79–0.98 µg/m3 NV submicron organic mass concentration, even though 1.8–1.9 µg/m3 non-refractory (NR) submicron organic mass concentration was measured online. The 62–64% of measured NR submicron organic mass concentration that exceeded what remained on the filters after 23-hr sampling is interpreted as semi-volatile, consistent with the moderate correlation of the NR NV difference to NR ammonium, NR nitrate, and biomass burning-related NV and NR organic factors. The association between semi-volatile organic components and ammonium nitrate likely results from both co-emission and co-evaporation. Size-resolved filter analysis showed that NV organic mass concentration accounts for 68% of NR organic mass concentration for 0.5–1 µm dry diameter but account for 9.0% for 0.18–0.5 µm dry diameter showing the differences in volatility between particle modes. Importantly, volatility of organic components was size-dependent Information Classification: General and associated with ammonium nitrate and biomass burning, providing guidance for constraining atmospheric aerosol properties in global models.

Pelayo, Christian↗
DOE OSTI2024

DECOVALEX-2023: Task B Final Report

In all repository concepts for the geological disposal of radioactive waste, an engineered barrier system (EBS) is used to encapsulate the waste canister, or, to act as borehole or gallery seals. These systems are often based on bentonite clays due to their low permeability and high swelling capacity enabling the closure of engineering voids. However, in all repository concepts gases will be generated through the corrosion of metallic materials (under anoxic conditions), the radioactive decay of waste and the radiolysis of water. Thus, understanding the processes and mechanisms controlling the advective movement of gas (as a discrete phase) in clay-based materials is a key aspect when assessing the impact of gas flow in a repository safety case.

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

Optimizing spectral phase transfer in four-wave mixing with gas-filled capillaries

Four-wave mixing (FWM) in gas-filled hollow-core capillaries, a nonlinear optical process that mixes signal and pump photon frequencies to generate idler frequency photons, offers a method for precise spectral phase transfer from signal to idler at ultrashort timescales and extreme powers. However, this regime is challenged by competing linear and nonlinear dynamics, leading to significant trade-offs between spectral phase transfer and conversion efficiency. Our computational investigation focuses on the upconversion of femtosecond pulses from the infrared (IR) to the ultraviolet (UV), a range notoriously difficult to manipulate. We explore an intermediate energy regime that strikes an optimal balance between FWM-mediated phase-transfer fidelity and nonlinear conversion efficiency. By adjusting the energy ratios and spectral phase profiles of the input signal, we achieve conversion efficiencies of approximately 5-15% while maintaining an effective quasi-linear spectral phase transfer. These findings will contribute to establishing first-principles and scaling laws essential for applications such as high-precision imaging, spectroscopy, quantum transduction, and distributed entangled interconnects, facilitating advanced control of ultrafast photonic and electronic wavepackets in quantum materials with unprecedented spatial and temporal precision.

Zhang, Hao↗
DOE OSTI2026

Project Development of an Electrochemical Denitration and Caustic Generation System for HLW Pretreatment at Hanford - 26350

An engineering-scale electrochemical processing skid is proposed to perform the denitration of Hanford tank waste, which would help to mitigate a key process concern with the direct feed processing of the Hanford Tank Waste Treatment and Immobilization Plant (WTP). The reduction of nitrates and organic compounds in the waste feed will directly reduce hazardous NOx and ammonia gases generated during the vitrification process, which in turn will aid in addressing potential regulatory and safety challenges associated with processing large volumes of tank waste. This paper highlights the past legacy work, project layout, accomplishments from Phase 1 and research and development envisioned for Phase 2. An innovative electrochemical denitration and caustic generation (EDCGe) process was demonstrated for the pretreatment of tank waste at the Savannah River Site (SRS) in the early 2000s. The denitration electrolyzer, off-gas abatement system, and caustic generator electrolyzer are being developed with the intent that the denitration electrolyzer will convert nitrate and nitrite anions to nitrogen gas while also yielding other gaseous byproducts, which may include N2O, NH3, VOCs, and H2. The gaseous byproducts will be managed via a tandem off-gas catalyst-bed treatment system. The caustic generation electrolyzer will recycle NaOH from the feed to produce a clean caustic stream for use within the batching tanks at Hanford, aiding in the preparation of waste for WTP. The reduction in hazardous emissions and improved waste treatment processes provides a robust solution for nuclear waste management, contributing to environmental safety and regulatory compliance. The EDCGe technology is being adapted, modified, and updated for the preparation of the Direct Feed-High Level Waste (DF-HLW) flowsheet at Hanford. Phase 1 demonstrated a bench-scale proof-of-concept for reactions involving the denitration electrolyzer and gas phase abatement of ammonia. The electrochemical technology is drawing on the scientific outcomes that were reported in the legacy work. The results from Phase 1 demonstrated the viability of the EDCGe system in reducing the nitrogen species of simple non-radioactive waste simulants. Commercially available alloys used as electrode materials and membranes are being studied for the denitration and caustic generation electrolyzers. The continuation of this project holds promise for broader applications, such as energy-efficient ammonia production, and contributes significant advancements in nuclear waste management. Additional material discovery has been investigated into ceramic Na super ion conductive (NaSICON) materials and off-gas abatement catalyst discovery. NaSICON is of interest for selective transport of Na within the electrolyzers to make a clean caustic stream. Future integration and optimization efforts, informed by Phase 1 results and ongoing research, will continue to drive advancements in nuclear waste management technology. The technology developed for the EDCGe treatment of tank waste will also have broader potential to inform other fields, such as energy-efficient ammonia production, as well as ammonia abatement catalysis through the lessons learned in electrochemical nitrate reduction. The applications and benefits of this research extend beyond Hanford and the Savannah River Site, supported by a collaborative team of scientists and engineers from national labs, academia, and industry, ensuring a comprehensive approach to solving complex waste treatment challenges. The team is leveraging advanced electrochemical technologies, machine learning, novel catalysts tailored for gaseous nitrogen species, and cutting-edge reactor systems to enhance the process efficiency and effectiveness of the denitration process.

Rodene, Dylan [Savannah River National Laboratory ↗
DOE OSTI2025

Shape‐Stabilization of Phase Change Materials with Carbon‐Conscious Poly(hydroxy)Urethane Foams

Thermal energy regulation is a significant challenge, contributing to over 30% of annual greenhouse gas emission (GHG) emissions. Phase change materials (PCMs) offer a promising solution by storing thermal energy, which can enable the reuse of waste heat for heating and cooling; however, developing materials for shape-stabilized PCMs remains crucial. This work investigates a self-foaming poly(hydroxy)urethane (PHU), derived from a non-isocyanate polyurethane (NIPU), as a porous support for shape-stabilizing paraffinic and salt hydrate PCMs. PHU-encapsulated paraffinic PCMs exhibited excellent thermal stability over repeated cycles. Thermal stability with salt hydrate PCMs, specifically calcium chloride hexahydrate (CaCl 2 •6H 2 O), is achieved by the incorporation of 5 wt.% barium carbonate (BaCO 3 ) into the PHU foam. This enabled stable cycling for over 48 cycles with desirable thermal properties, i.e., a melting point ≈30 °C, high enthalpy (ca. 138 J g −1 per cycle), and a consistent freezing point ≈20 °C, making it suitable for applications in buildings and electric vehicle battery insulation. Also, incorporating graphite (1.5–10 wt.%) into the foam enhanced the thermal conductivity of shape-stabilized CaCl 2 •6H 2 O during heating and cooling cycles. Overall, the approach detailed here offers a carbon-conscious and chemically tunable material for thermal energy storage.

25 ENERGY STORAGE↗