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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Lignin Extraction and Condensation as a Function of Temperature, Residence Time, and Solvent System in Flow-through Reactors

Solvolytic extraction of lignin from biomass is a critical step in lignin-first biorefining, including the reductive catalytic fractionation (RCF) process. Key to optimal RCF processing is the ability to rapidly extract lignin from biomass at high delignification extents and transfer the lignin molecules to a catalyst surface in a time frame that minimizes lignin condensation reactions. Here, we use a flow-through reactor to study the effects of temperature (175-250 °C), residence time (9 to 36 min), and solvent composition (methanol and methanol-water) on lignin extraction and condensation. We evaluated three metrics at each condition: total delignification, delignification rate, and extent of condensation, the latter measured by a decrease in monomer yield for batch hydrogenolysis reactions of solvolysis liquor compared to batch RCF reactions. We observe that delignification is predominantly determined by temperature, while residence time dictates the lignin condensation extent. Moreover, the extent of both extraction and condensation increased in the methanol-water solvent system compared to that in the methanol system. Lignin extracted in methanol is stable up to 18-min residence times at or below 225 °C, while a majority of the lignin extracted in methanol-water is condensed with a 9-min residence time at 200 °C. These results can inform reactor designs and solvent selection for lignin-first biorefining processes that aim to physically separate the biomass and catalyst.

09 BIOMASS FUELS↗
DOE OSTI2026

Treatment of Lagoon Dairy Manure Wastewater via Iron Electrocoagulation, Microfiltration, and Adsorption

Dairy manure wastewater generated by flushing barn cow waste contains nutrients, pathogens, and organic and inorganic contaminants. This study utilized a process consisting of iron electrocoagulation (Fe-EC), microfiltration (MF), and activated carbon (AC) adsorption to treat farm wastewater and explore the reclamation of clean water for irrigation and livestock consumption. Significant removal (>99.9%) of chemical oxygen demand (COD), total organic carbon (TOC), phosphorus (P), turbidity, and microorganisms, as well as ions including magnesium, calcium, sulfur, and silica was achieved by the combined EC-MF-AC process. Specifically, a charge loading of ∼37,500 C/L in a continuous-flow EC configuration, followed by MF, achieved more than 95% removal of TOC and COD. Characterization of produced flocs and foam via scanning-electron microscopy with energy-dispersal spectroscopy and Fourier transform infrared spectroscopy confirmed the removal of ions, including calcium, sulfur, and silica. A key finding was the electrocatalytic conversion of nitrogen species to ammonia gas through the intermediate reduction of nitrate/nitrite, which led to ∼60% total nitrogen (TN) removal. AC treatment further improved TN removal to ∼70%. The Fe-EC process also eradicated >99.9% of bacteria. Preliminary process cost assessment, based on recycled materials for EC electrodes, showed significant cost savings (∼2 times) compared to commercial electrodes.

Dutta, Swapnamoy [ORNL]↗
DOE OSTI2025

Optimization of edge bead removal (EBR) process to enhance defect reduction in optical lithography

Defect reduction remains a critical objective in the integrated circuit manufacturing process, particularly within the highly re-entrant lithography modules where minimizing defects is crucial. Defects at the wafer edge can contaminate lithography modules and downstream processing equipment, leading to redistribution onto the wafer surface and adversely affecting overall device yield. A persistent challenge in the resist coating process is the formation of resist edge beads, driven by the strong Van der Waals attraction of excess photoresist (PR) to itself and the underlying substrate. The edge bead removal (EBR) process is a standard cleaning step designed to eliminate these edge beads and prevent potential contamination. Here, in this study, we identify the sources of EBR induced defects and additional EBR process encroachment toward edge patterning during the EBR cleaning process. This study provides a comprehensive study aimed at optimizing the EBR cleaning process to effectively eliminate EBR-induced defects, thereby enhancing overall device yield. Specifically, we identify three primary defects induced by the EBR cleaning process: rainbow-type, finger-shaped, and teardrop-type defects. Our experimental study reveals that in addition to EBR rinse time, PR cast time is crucial parameters contributing to the formation of these defects. By properly optimizing the PR cast time and EBR rinse time, we were able to remove nearly 100 % of dense clusters of defects that were easily visible even at low magnification optical microscopy throughout the wafer edge. We observed that shorter PR casting times shows edge defects caused by inefficient EBR process because of insufficient time for PR to fully settle causing superfluous PR to continue flowing toward wafer edge during EBR clearing step, leading to partial removal of PR at the wafer edge and the formation of rainbow defects. Proper optimization of both PR casting time and EBR chemistries dispense time is essential to resolve these defects, ensuring efficient EBR cleaning process and improved overall device yield.

42 ENGINEERING↗
DOE OSTI2025

PrOMMiS Tutorial

This is a tutorial on using parameter estimation and process optimization in PrOMMiS. The tutorials are publicly available in the GitHub repository. The presentation attached guides through the flow of the three different tutorials. The tutorials are presented as follows: i) Parameter estimation of oxalate precipitation, ii) Optimization of precipitation model, and iii) Optimization of full process.

critical minerals and materials↗
DOE OSTI2024

Comparison of Geochemical Reactivity of Marcellus and Caney Shale Based on Effluent Analysis

ABSTRACT: In this comparative study, we analyzed the changes in elemental concentrations of hydraulic fracturing fluids after interaction with the Marcellus and Caney Shale formations. The focus was on assessing the inherent risks and environmental implications associated with flowback waters, including their impact on soil, ground, and drinking water quality, and human health safety. The chemical compositions of effluents were determined through Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) and Mass spectrometry (ICP-MS). The Marcellus Shale, showed concentrations of Cd, averaging 0.380 ppm far exceeding safe water thresholds. Significant levels of As, Se, B, and Pb were detected in both shales, raising concerns about soil and water contamination. Analyzing the effluents from representative samples of sections of the Marcellus (S2 and S7) and Caney (R1 and R2) indicates different geochemical responses over 4 weeks of experiments. This comparison underscores the chemical changes and environmental considerations linked to hydraulic fracturing across shale formations, suggesting the value of tailored monitoring and regulatory measures for each type. 1. INTRODUCTION The Caney and Marcellus shales, differing in geology and geochemistry, represent distinct unconventional reservoirs. The Caney shale, is more ductile, with higher produced water volumes, (Smith et al., 2022) contrasts with the brittle Marcellus shale known for lower brine production but significant data availability. This study aims to elucidate the possible environmental health and safety issues that may arise from the hydraulic fracturing processes. The interaction between fracturing fluids and clays presents a significant challenge. The primary base of these fluids is water, which, when introduced to clay, can induce swelling and constrict flow pathways. This phenomenon is attributed to water molecules infiltrating the layers of clay, particularly in 2:1-type clays, leading to an increased distance between layers. To counteract this, clay stabilizers are employed (Awejori et al., 2021). Despite their effectiveness, these stabilizers are considered temporary solutions. Upon completion of the fracturing process, a concomitant amount of contaminated waters (flow back), with varied content is collected at the surface. From these, we can infer the geochemical reactions and the environmental challenges associated with these waters. Flowback waters can be reinjected or used for other purposes such as irrigation. This requires adequate screening and treatment for safe use.

Dje, L. B.↗
DOE OSTI2025

3D Convective Urca Process in a Simmering White Dwarf

Abstract A proposed setting for thermonuclear (Type Ia) supernovae is a white dwarf that has gained mass from a companion to the point of carbon ignition in the core. In the early stages of carbon burning, called the simmering phase, energy released by the reactions in the core drive the formation and growth of a core convection zone. One aspect of this phase is the convective Urca process, a linking of weak nuclear reactions to convection, which may alter the composition and structure of the white dwarf. The convective Urca process is not well understood and requires 3D fluid simulations to properly model the turbulent convection, an inherently 3D process. Because the neutron excess of the fluid both sets and is set by the extent of the convection zone, the realistic steady state can only be determined in simulations with real 3D mixing processes. Additionally, the convection is relatively slow (Mach number less than 0.005) and thus a low Mach number method is needed to model the flow over many convective turnovers. Using the MAESTROeX low Mach number hydrodynamic software, we present the first full-star 3D simulations of the A = 23 convective Urca process, spanning hundreds of convective turnover times. Our findings on the extent of mixing across the Urca shell, the characteristic velocities of the flow, the energy-loss rates due to neutrino emission, and the structure of the convective boundary can be used to inform 1D stellar models that track the longer-timescale evolution.

Boyd, Brendan (ORCID:0000000254199751)↗
DOE OSTI2025

MOOSE ProbML: Parallelized probabilistic machine learning and uncertainty quantification for computational energy applications

Here, this paper presents the development and demonstration of massively parallel probabilistic machine learning (ML) and uncertainty quantification (UQ) capabilities within the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source computational platform for parallel finite element and finite volume analyses. In addressing the computational expense and uncertainties inherent in complex multiphysics simulations, this paper integrates Gaussian process (GP) variants, active learning, Bayesian inverse UQ, adaptive forward UQ, Bayesian optimization, evolutionary optimization, and Markov chain Monte Carlo (MCMC) within MOOSE. It also elaborates on the interaction among key MOOSE systems — Sampler, MultiApp, Reporter, and Surrogate — in enabling these capabilities. The modularity offered by these systems enables development of a multitude of probabilistic ML and UQ algorithms in MOOSE. Example code demonstrations include parallel active learning and parallel Bayesian inference via active learning. The impact of these developments is illustrated through five applications relevant to computational energy applications: UQ of nuclear fuel fission product release, using parallel active learning Bayesian inference; very rare events analysis in nuclear microreactors using active learning; advanced manufacturing process modeling using multi-output GPs (MOGPs) and dimensionality reduction; fluid flow using deep GPs (DGPs); and tritium transport model parameter optimization for fusion energy, using batch Bayesian optimization. These capabilities are part of the MOOSE framework.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Paper or Plastic? Multiscale Material Handling Properties of Two Model Municipal Solid Waste Streams

Purpose: Municipal Solid Waste (MSW) is a potentially valuable sustainable feedstock for fuel and chemical production due to its carbon-rich content and low cost. This study aims to assess the material handling properties of paperand plastic-rich MSW feedstocks to mitigate equipment failure and processing downtime. Methods: The material handling properties of crumbled MSW feedstocks were measured using apowder rheometer with mass flow hopper calculations to assess handling performance. Inverse gas chromatography was use to measure the surface energy differences between feedstocks. Electron microscopy and Raman spectroscopy was used to evaluate microscale features that may contribute to material handling differences. Results: Plastic and paper rich feedstocks crumbled to a nominal 2 mm particle size were observed to have similar flow and handling characteristics with reasonable hopper outlets. 2 mm plastic rich crumbles, with their higher bulk density, exhibited superior flow performance. By contrast, 4 mm material required significantly larger hopper outlets, indicating poor flowability. Paper rich and 4 mm plastic rich samples displayed broad particle size distributions, which contributed to particle interlocking, jamming, and other flow issues. Electron microscopy revealed that plastic rich samples were significantly smoother, enhancing their flowability compared to the rougher, paper rich materials. Conclusions: This study establishes critical material handling baselines for processing MSW as a viable feedstock for fuel and chemical production. The findings highlight the importance of optimizing particle size and feedstock composition to improve flowability and handling performance.

09 BIOMASS FUELS↗
DOE OSTI2026

Towards High-Speed friction stir welding of 25 mm Thick AA2139-T8: tool innovation and process development

Joining thick plates (≥ 12 mm) of aluminum (Al) alloys is challenging due to high tool forces, uneven material flow, and non-uniform heat distribution through the material’s thickness. Recent advancements in tool design and welding parameters for friction stir welding (FSW) in thick plates butt joining have encountered a developmental plateau, highlighting the need for innovative approaches to overcome existing limitations. Here, this study focuses on the systematic development of single-pass and double-pass FSW processes for high-strength aluminum alloy AA2139-T8, to improve joint efficiency and enable high-speed welding capabilities. Experimental evidence is presented for a novel tool design with opposing pin threads, enabling high-speed (178 mm/min) single-pass friction stir butt welding of 25 mm thick AA2139-T8. A series of FSW trials was conducted both in air and with a trailing water spray, using steel backing plates (BPs) to investigate the impact of quenching and cooling rates on process response and joint performance. A joint efficiency of 83% was attained using the novel tool features and effectively controlling process forces and thermal boundary conditions.

AA2139-T8↗
DOE OSTI2024

Development of Magnesium Oxysulfate Formulation for SRPPF Aqueous Recovery Liquid Solidification

The liquid effluent from the Savannah River Plutonium Processing Facility (SRPPF) Aqueous Recovery Processes will be solidified into a stable form that is acceptable by Waste Isolation Pilot Plant (WIPP) for disposal. The current Aqueous Recovery flow sheet proposes to solidify the liquid effluent using a grout formula that was developed and tested for the former Waste Solidification Building process. This Portland cement based mixture results in a high pH (~13) leachate from the solidified waste form which is not acceptable to WIPP in the large quantities expected from production at SRPPF. Various cementitious materials were previously evaluated as alternative grout formulations to Portland cement and a MgO-based mix was identified as a promising alternative. A magnesium oxysulfate (MOS) cement formulation comprised of reactive magnesium oxide (MgO), anhydrous magnesium sulfate (MgSO 4 ), and sand, as a non-reactive heat sink provided good mixability, similar density to the original Portland-cement based mix, and a leachate pH of 9.4, within the assumed WIPP brine pH range. However, the MOS formulation exhibited an appreciable amount of heat generation, which resulted in premature setting of a large-scale test.

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

Simulation of Multiphase Flow and Poromechanical Effects Around Injection Wells in CO 2 Storage Sites

In geological CO 2 storage operations, wellbore deformations and leakage pathways formations can occur around injection and abandoned wells subjected to high rates and long-term CO 2 injection. To guide engineering design and prevent CO 2 leakage risks, a full understanding of the underlying physics and robust numerical models is necessary to evaluate the response of underground formations in the near wellbore region and in the reservoir. In this study, a multi-scale and multi-physics open-source simulator (GEOS) is used to simulate multiphase flow and poromechanical deformations over time in three dimensions. The governing equations for mechanical deformations of the rock body and multiphase compositional fluid flow within the rock matrix are solved with a fully coupled finite element and finite volume approach. The Drucker–Prager model with friction hardening is applied to simulate elastoplastic deformation and a multiphase fluid model with power-law correlations for relative permeability is used to model the migration of CO 2 plume, which are coupled with numerical implicit scheme. Simulation results are verified against multiple analytical solutions for multiphase flow and wellbore problems, thus demonstrating the accuracy of this advanced simulator. In two engineering applications, here we highlight the impact of elastoplastic deformation and coupled modeling for assessing induced displacements and stress perturbations, which are more pronounced in the near wellbore regions. This work focuses on short-term processes in the vicinity of injection wells where stress evolutions, rock deformations and multiphase compositional flow and transport are simulated jointly to ensure wellbore stability and prevent damage. This fully coupled geomechanical model can simulate multiphase flow and any associated poromechanical effects within the CO 2 storage site and in the surrounding formations. Such a large-scale, long-term, multi-physics simulation model is useful in many ways: it can guide operational decisions for CO 2 injection, assess the containment potential and risks of a site, and analyze the wellbore stability and integrity during and after CO 2 injection.

58 GEOSCIENCES↗
DOE OSTI2024

Hydrologic connectivity and dynamics of solute transport in a mountain stream: Insights from a long-term tracer test and multiscale transport modeling informed by machine learning

The movement of solutes in a watershed is a complex process with multiple interactions and feedbacks across spatial and temporal scales. Modeling the dynamics of solute transport along diverse hydrologic pathways within watersheds – from hillslopes to stream channels and in and out of the hyporheic zones – is challenging but critically important, as these processes integrate and contribute to the biogeochemical functioning of the river corridor up to the river network scale. Here we use results from a long-term network-scale tracer test at the H.J. Andrews experimental forest in western Cascade Mountains, Oregon, USA to inform a multiscale framework for transport in stream corridors. The framework uses a Lagrangian-based subgrid model to represent the effects of hyporheic exchange flow and advective transport at stream network scales. The spatially and temporally resolved stream discharge needed for the transport model is imputed across the river system by an entity-aware long short-term memory network. Modeled concentrations show good agreements with the observations and exhibit power scaling laws indicative of a very wide range of timescales over which hyporheic exchange flow occurs. Our results demonstrate a data-informed modeling framework that links dynamical processes occurring at small scales to a network context to help understand how changes at reach scale cascade into network-scale effects, providing a useful tool for sustainable river basin management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Beam Shaping and Oscillation for Metals Additive Manufacturing

Additive Manufacturing (AM) is pivotal for next-generation industrial manufacturing but is hampered by process control challenges leading to unwanted defects and sub-optimal material properties. Our research builds on prior work that utilized beam oscillation techniques to mitigate these issues (Wu et al., 2023). We focus on investigating the influence of beam oscillation frequency on melt pool dynamics, utilizing in-situ synchrotron material characterization from the ESRF (Chen et al., 2026). Preliminary findings indicated that beam oscillation results in unique fluid flow patterns and enhanced melting stability. These findings suggested the possibility of optimized AM process control, including minimized defects and tailored thermal histories. We proposed further research to explore the effects of beam oscillation frequencies comprehensively, using the in-situ characterization capabilities at the ESRF. The goal was to quantify this relationship, offering a pathway to more precise AM process control and optimization. Our research is expected to offer new scientific insights into the fluid mechanics and thermal behaviour in AM, contributing to its broader applicability and commercial viability.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computer simulation of reaction and transport of core-scale serpentinization of Fe-bearing olivine and evolution of geological hydrogen

We present reactive flow and transport simulations of core-scale serpentinization of forsteritic, Fe-bearing olivine under hydrothermal conditions. The model captures fluid flow, evolving porosity–permeability, and redox-controlled H 2 production in a cylindrical core over 55 days at 245 °C and 37 bar. Key processes include olivine dissolution, precipitation of serpentine and magnetite, and oxidation of Fe2+ to Fe 3+ . Here, results show strong coupling among flow velocity, alteration front propagation, and spatially heterogeneous H 2 generation. Elevated H2 concentrations align with inlet-localized magnetite precipitation, consistent with experiments. Secondary mineral formation reduces porosity and permeability, altering transport pathways. Reactive flow at the fluid–solid interface governs H 2 generation rates and distribution. Dissolved SiO2 promotes serpentine and talc formation by suppressing brucite, while bicarbonate extends reaction duration and moderates surface complexation effects.

Geologic hydrogen↗
DOE OSTI2025

Low-cost and high-performance heat exchangers for CSP

This project aimed to design and manufacture a low-cost and high-performance, particle–to–sCO 2 heat exchanger (HX) for Concentrated Solar Power (CSP) using additive manufacturing (AM). Three enabling technologies will be integrated to achieve the targeted cost and performance. The first technology is the extreme high‐speed laser materials deposition (LMD) AM process known by its German acronym EHLA that was invented at the Fraunhofer Institute for Laser Technology. The EHLA process utilizes a specially designed powder-feeding nozzle that enables a laser to melt the powder particles above the melt pool, in contrast to the conventional LMD process where the powders are melted inside the melt pool. EHLA enables much faster deposition rate than conventional LMD without the need to wait for the powders to melt. The second technology is an innovative double-helical HX geometry that can be easily fabricated using the EHLA process by rotating a rod at a high-speed to take advantage of the high EHLA deposition rate. The double-helical fins separate the hot region (the hot particle side) and the cold region (the sCO 2 side) and provide large heat transfer surface area without a large pressure drop on the sCO 2 side. The particle side will have a larger gap to facilitate the particle flow. The outer rims of the double helixes can be sealed off using the same AM process. After sealing-off, additional double helixes can be built radially on top of the first set to improve HX performance. The HX can be installed vertically for gravity-driven flow of the hot particles if necessary. The third technology is a low-cost high-temperature alumina-forming austenitic (AFA) steel TMA-6350 that has creep and oxidation resistance up to 1100 °C. These technologies together will enable high-performance and low-cost HXs for particle–to–sCO 2 for CSP.

14 SOLAR ENERGY↗
DOE OSTI2025

Low-metallicity Nova Explosions: A Site for Weak rp -process Nucleosynthesis

Classical novae are common cataclysmic events involving a binary system of a white dwarf and a main-sequence or red giant companion star. In metal-poor environments, these explosions produce ejecta differently from their solar counterparts due to the accretion of subsolar-metallicity material onto the white dwarf. In particular, it has been suggested that the nucleosynthesis flow in such low-metallicity nova explosions extends up to the Cu–Zn region, much beyond the expected endpoint, around Ca, predicted for solar-metallicity classical novae. This behavior resembles a weak rp-process, and such nuclear activity has never been observed in accreting white dwarf binaries with typical accretion flows. In this work, we study the characteristics of the weak rp-process for four nova models with metallicities Z = 2 × 10 −9 , 10 −7 , 2 × 10 −6 , and 2 × 10 −5 , and explore the impact of the nuclear physics uncertainties via a Monte Carlo sensitivity study. We identify nuclear reactions whose uncertainties affect the production of intermediate-mass nuclei under these conditions. These reactions and relevant nuclear quantities are targets for measurements at stable or radioactive beam facilities to reduce their rate uncertainties.

Classical novae↗
DOE OSTI2025

Kinematic Flow and the Emergence of Time

Perhaps the most basic question we can ask about cosmological correlations is how their strength changes as we smoothly vary kinematic parameters. The answer is encoded in differential equations that govern this evolution in kinematic space. In this Letter, we introduce a new perspective on these differential equations. We show that, in the simplified setting of conformally coupled scalars in power-law Friedmann-Robertson-Walker spacetimes, the equations for arbitrary tree-level processes can be obtained from a small number of simple combinatorial rules. While this “kinematic flow” is defined purely in terms of boundary data, it reflects the physics of bulk time evolution. The unexpected regularity of the equations suggests the existence of an autonomously defined mathematical structure from which cosmological correlations and the time evolution of the associated spacetime emerge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Phase field-volumetric lattice Boltzmann model of ion uptake in porous nuclear waste form materials under continuous flow

The flow field within the mesopores of sorbent particles plays a crucial role in radionuclide diffusion and ion uptake kinetics, thus, impacting the overall performance of porous nuclear waste form materials. To fundamentally understand the influence of microstructures and material properties on the radionuclide absorption and retention processes requires a coupled multi-physics model that considers the advection and diffusion within the flow field, the reaction at liquid-solid interfaces, and finally, the solid-state diffusion within a complex nanoporous medium. Here, this study employs the volumetric lattice Boltzmann method (VLBM) to accurately and efficiently calculate the steady state velocity field inside the mesopores of sorbent particles. The obtained velocity field is then utilized to calculate the advection of ions in the steady flow. A phase field (PF) model of ion uptake is used to describe the reaction occurring at the solid-liquid interface and diffusion inside the porous medium. The integrated PF-VLBM model is verified in terms of the mass conservation and numerical efficiency and validated qualitatively with experimental observation data. Then, it is applied to study the influence of thermodynamic and kinetic properties, as well as flow field conditions on the ion uptake kinetics. The numerical results demonstrate that the ion uptake kinetics in porous particles has three distinct stages, which is in agreement with the observations in continuous flow experiments. In the first stage, the kinetics is predominantly controlled by the flow field and ion diffusivity in the liquid phase. The kinetics in the second stage is primarily governed by ion diffusivity in the solid phase. In the third stage the system reaches a dynamic equilibrium with a net zero uptake flux at the interface. It is also found that porous structures significantly affect the efficiency and capacity of ion uptake. The simulation results can help to understand the physics behind the observed ion uptake kinetics in experiments and to facilitate the development of constitutive equations that can account for heterogeneous microstructures in engineering performance codes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗