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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electrodialysis and nitrate reduction (EDNR) to enable distributed ammonia manufacturing from wastewaters

Underutilized wastewaters containing dilute levels of reactive nitrogen (Nr) can help rebalance the nitrogen cycle. This study describes electrodialysis and nitrate reduction (EDNR), a reactive electrochemical separation architecture that combines catalysis and separations to remediate nitrate and ammonium-polluted wastewaters while recovering ammonia. By engineering operating parameters (e.g., background electrolyte, applied potential, electrolyte flow rate), we achieved high recovery and conversion of Nr in both simulated and real wastewaters. The EDNR process demonstrated long-term robustness and up-concentration that recovered >100 mM ammonium fertilizer solution from agricultural runoff that contained 8.2 mM Nr. EDNR is the first reported process to our knowledge that remediates dilute real wastewater and recovers ammonia from multiple Nr pollutants, with an energy consumption (245 MJ per kg NH 3 –N in simulated wastewater, 920 MJ per kg NH 3 –N in agricultural runoff) on par with the state-of-the-art. Demonstrated first at proof-of-concept and engineered to technology readiness level (TRL) 4–5, EDNR shows great promise for distributed wastewater treatment and sustainable ammonia manufacturing.

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

Performance enhancement of aqueous ionic liquids with lower critical solution temperature (LCST) behavior through ternary mixtures

Thermally responsive ionic liquids (ILs) exhibit liquid–liquid phase separation when mixed with water and heated above a lower critical solution temperature (LCST), resulting in a water-rich (WR) and an IL-rich (ILR) phase. These binary IL–water mixtures can be employed in a variety of thermodynamic processes such as forward osmosis (FO) desalination, for which two solution properties are desirable: low phase separation temperature and high osmotic strength (osmolality). However, these two properties are interlinked, with ILs that exhibit higher osmotic strengths typically requiring higher phase separation temperatures. This behavior tends to arise from the hydrophilicity of the IL cations, which enhances osmotic strength while also elevating the phase separation temperature. In this work, we highlight a pathway to overcome this tradeoff by developing ternary IL mixtures (two ILs with varying cation hydrophilicity mixed with water), which lowers the phase separation temperature while maintaining and even enhancing the osmotic strength of the solution. We characterize the mixing behavior (osmolality, phase separation temperature, WR phase purity, and WR to ILR phase mass ratio) of four ILs as a function of their concentration in solution. We find that an enhancement of up to 81.6% in the osmolality with a concomitant reduction of up to 15.4% in the phase separation temperature can be achieved using this approach. The ternary mixture is also shown to improve the phase separation kinetics by nearly 95% compared to the binary mixture. Overall, this work highlights a new pathway to improve the performance of LCST ILs for water and energy applications.

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

H-Canyon Flowsheet for the Neutralization of Dissolved Fast Critical Assembly (FCA) Fuel

The H-Canyon facility will be dissolving unirradiated stainless-steel clad Fast Critical Assembly (FCA) fuel in HNO3 and neutralizing the resulting solution with 50 wt% NaOH with no recovery operations prior to transfer to the Concentration, Storage, and Transfer Facility (CSTF). There are two types of FCA fuel, including a Pu-Al metal alloy and a mixed U and Pu oxide. H-Canyon anticipates dissolving 16 batches of the metal fuel and two batches of the oxide fuel. Potassium fluoride will be added to the dissolver solution at 0.05 M to promote dissolution. Gadolinium will be added after the dissolution as a thermal neutron poison for criticality control. H-Canyon requested that SRNL evaluate Gd:239Pu equivalent (239PuEq) ratios of 1:1 and 10:1. The neutralization process precipitates metals including actinides, Gd, and cladding components resulting in a slurry. Caustic neutralization is a routine H-Canyon operation, but the FCA dissolver solution will be unique relative to solutions that are typically processed due to the stainless-steel components, high HNO3 concentration of ~8.5 M, and an initial Pu concentration of up to 4 g/L. Previous neutralization studies have been performed for Pu containing solutions but at less than half the initial Pu concentration and much lower initial HNO3 concentrations. Experimental neutralizations targeted a final free hydroxide (OH-) concentration of 0.6 M as this was anticipated to be the final endpoint, but H-Canyon now expects the endpoint to be 1.2 M OH-. The purpose of this study was to characterize the distribution of the actinide, Gd, and cladding components between the precipitate and supernate, determine if the slurry will back up in the header during the transfer to the CSTF, and determine if solids will settle in the pipeline during the transfer.

Mills, Matthew S.↗
DOE OSTI2026

Use of friction stir processing to synthesize nanocrystalline, grain boundary segregating Fe-Ti alloys

Grain boundary segregating alloys, a class of alloys designed such that nanocrystalline grain sizes are thermodynamically stabilized by the presence of high segregation energy solutes at the grain boundaries, are typically produced through geometrically limited processing techniques such as equal channel angular extrusion or thin film sputtering. Here, this study explores the use of friction stir processing (FSP) as a novel means of studying and producing these alloys using a test system of Fe-6at%Ti. Spot FSPs with a range of processing parameter sets were produced on bulk, coarse grained bars of material and optimal parameters were identified. Microscopy identified a range of processed materials which achieved nanocrystalline grains on the order of 100 nm, delineating a critical window of processing parameters which limit heat input while inducing sufficient plastic deformation for grain refinement. The finest grained nanocrystalline Fe-Ti achieved a hardness of 7.68 GPa, a significant increase in hardness over pure Fe with a similar microstructure due to increased dislocation density from FSP as well as several strengthening mechanisms produced through the presence and segregation of Ti. These results demonstrated the feasibility of using FSP to produce nanocrystalline grain boundary segregating alloys.

Fe alloys↗
DOE OSTI2024

A Model-Based Systems Engineering Approach for Effective Decision Support of Modern Energy Systems Depicted with Clean Hydrogen Production

A holistic approach to decision-making in modern energy systems is vital due to their increase in complexity and interconnectedness. However, decision makers often rely on narrowly-focused strategies, such as economic assessments, for energy system strategy selection. The approach in this paper helps considers various factors such as economic viability, technological feasibility, environmental impact, and social acceptance. By integrating these diverse elements, decision makers can identify more economically feasible, sustainable, and resilient energy strategies. While existing focused approaches are valuable since they provide clear metrics of a potential solution (e.g., an economic measure of profitability), they do not offer the much needed system-as-a-whole understanding. This lack of understanding often leads to selecting suboptimal or unfeasible solutions, which is often discovered much later in the process when a change may not be possible. This paper presents a novel evaluation framework to support holistic decision-making in energy systems. The framework is based on a systems thinking approach, applied through systems engineering principles and model-based systems engineering tools, coupled with a multicriteria decision analysis approach. The systems engineering approach guides the development of feasible solutions for novel energy systems, and the multicriteria decision analysis is used for a systematic evaluation of available strategies and objective selection of the best solution. The proposed framework enables holistic, multidisciplinary, and objective evaluations of solutions and strategies for energy systems, clearly demonstrates the pros and cons of available options, and supports knowledge collection and retention to be used for a different scenario or context. The framework is demonstrated in case study evaluation solutions for a novel energy system of clean hydrogen generation.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

LandScan Global 2023: Silver Edition

For a quarter of a century, the LandScan Global (LSG) project has annually released a global, high-resolution gridded population dataset representing the ambient or unwarned population at a 30 arcsecond resolution. LSG supports a range of applications such as emergency management, disaster response, and human health and security for understanding populations at risk. The 2023 release of LSG, the LandScan Silver Edition, represents a major methodological leap forward while also leveraging previous knowledge—the previous year was the baseline for the current annual update carrying forward valuable knowledge of the built environment for the past quarter century—to train the machine learning models. Compared with annual releases over the past 24years, multiple advancements were made to different aspects of the methodology to achieve reproducibility, transparency, and consistent global propagation of solutions to modeling or population distribution issues identified during the review process. These novel changes include incorporation of the latest available geospatial inputs across the globe, machine learning models instead of manual modifications, population feature importance analysis, open-source solutions vs. proprietary software, generation of multiple global versions, analytic validations, and human-in-the-loop revisions to produce the final version. Additionally, algorithms—such as anomaly detection—were introduced to quickly identify areas of focus to develop a new and robust systematic review. Significant changes in modeled population distributions were observed between the 2022 and 2023 releases, largely attributable to improvements in data and methods and discussed thoroughly within this report. In summation, the LandScan Silver Edition leverages the best of the past quarter century of LSG legacy knowledge and continues a tradition of applying cutting-edge enhancements to serve as a new benchmark for accurate, actionable gridded population data

Lebakula, Viswadeep↗
DOE OSTI2024

Numerical analysis of a time discretized method for nonlinear filtering problem with Lévy process observations

Abstract In this paper, we consider a nonlinear filtering model with observations driven by correlated Wiener processes and point processes. We first derive a Zakai equation whose solution is an unnormalized probability density function of the filter solution. Then, we apply a splitting-up technique to decompose the Zakai equation into three stochastic differential equations, based on which we construct a splitting-up approximate solution and prove its half-order convergence. Furthermore, we apply a finite difference method to construct a time semi-discrete approximate solution to the splitting-up system and prove its half-order convergence to the exact solution of the Zakai equation. Finally, we present some numerical experiments to demonstrate the theoretical analysis.

Mathematics↗
DOE OSTI2025

Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units

Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and the design of new materials. This work describes an initial implementation for performing multireference wave function method localized active-space self-consistent field (LASSCF) calculations through the use of multiple graphics processing units (GPUs) to accelerate time-to-solution. Density fitting is leveraged to reduce memory requirements, and we demonstrate the ability to fully utilize multi-GPU compute nodes. Performance improvements of 5–10x in total application runtime were observed in LASSCF calculations for multimetallic catalyst systems up to 1200 AOs and an active space of (22e,40o) using up to four NVIDIA A100 GPUs. Furthermore, written with performance portability in mind, a comparable performance is also observed in early runs on the Aurora exascale system using Intel Max Series GPUs.

Algorithms↗
DOE OSTI2025

An Open-Source Python Package for CFD Solution Verification

Informed decision-making using computational fluid dynamics (CFD) results requires quantifying the errors and uncertainties of a simulation. Verification, validation, and uncertainty quantification (VVUQ) methods were developed to address this need and have matured. However, these VVUQ analyses are often non-trivial and require CFD analysts and practitioners to have specific skill sets. This has led to the uneven adoption of VVUQ analyses, in part, based on the availability of software tools to aid CFD analysts and practitioners. Solution verification, a procedure to evaluate the accuracy of a simulation by estimating potential errors arising from the computational model and computing the uncertainties without comparing to results from a physical system, is one of the lagging VVUQ analyses as the absence of software has forced CFD analysts and practitioners to develop their own codes or piece together incomplete software from across the internet. This work presents an opensource Python package, CFDverify, to lower the barrier of entry and fill in the technological gap in solution verification. CFDverify also provides a streamlined framework to remove some potential errors in post-processing CFD results. The hope is that CFDverify can improve the quality and quantity of CFD solution verification in scientific and research studies and attract interest in developing a communal tool. This paper describes the design, features, and an example use of CFDverify.

Weinmeister, Justin [ORNL] (ORCID:0000000160090237↗
DOE OSTI2026

Finite deformation implementation of a mixed-mode single-integral type cohesive zone with reorienting surfaces of separation

To model material ductile failure and crack propagation, cohesive zone elements can be embedded along potential fracture paths in a finite element simulation. When damage criteria are met, elements in the mesh decohere, simulating the formation and propagation of a crack. In this paper, we present a novel computational algorithm based on finite deformation theory, essential to modeling crack initiation and growth in solids undergoing large deformations. This new algorithm was formulated within a Lagrangian frame of reference to extend previous cohesive zone algorithms to include modeling crack growth in finite deformation contexts. The local coordinate system, necessary for defining an embedded cohesive zone, is constructed based upon the current configuration and is updated within the nonlinear iteration process, thereby resulting in the convergence of the solution for a growing crack in a large deformation quasi-static setting. The model’s accuracy was demonstrated by comparing finite element model simulation results with the analytic case of a constant surface separation, as shown in the verification examples. The power and efficacy of the algorithm to capture large deformations during crack growth were then demonstrated with a double cantilever beam example case. It indicates that the model can be applied to a variety of physical circumstances for predicting crack initiation and growth with delamination and fracture.

42 ENGINEERING↗
DOE OSTI2024

Microstructural evaluation of the creep behavior in L-PBF Ni-based superalloys

This presentation at ICAM 2024 Conference focuses on the commonalities and differences in the creep rupture behavior and creep mechanisms for three distinct classes of laser powder-bed fusion (L-PBF) Ni-based superalloys (γ’-precipitate strengthened Haynes® 282®, γ’/γ”/δ-precipitate strengthened Alloy 718, and solid-solution strengthened Alloy 625) as compared to conventionally processed counterparts. A comparison of Larson-Miller parameter plots establishes that these alloys perform statistically within the bounds established for the wrought product, despite having dissimilar microstructural features and other artefacts associated with PBF-LB manufacturing and post-processing heat treatment. To understand the failure and the impact of composition, minor phases, and deformation defects on creep behavior, the fractography has been performed and microstructures have been evaluated in detail with SEM-EDS, EBSD, and HAADF-STEM. The underlying diffusional and dislocation creep mechanisms associated with this microstructural evaluation is discussed. This work is supported by NETL-FWP-1022408 Advanced Turbines.

Sudbrack, Chantal↗
DOE OSTI2026

Influence of Surface Treatment on the Interfacial and Mechanical Performance of Metal-Insert Overmolded Composites

Structural composites with metal inserts are gaining increasing interest enabling light weight design for energy efficiency, provide insulation, corrosion protection without compromising mechanical integrity. Such over molded metal-polymer composites show strong potential in many automotive and aerospace component parts, e.g. car bumper, chassis, door, brackets, fasteners, etc. Despite several advantages, metal-polymer dissimilar interface remains a weak spot in structural design, requiring further investigation to improve interfacial interlocking. The current work focuses on enhancing the metal-polymer adhesion between stainless steel inserts and polymer matrices (e.g. acrylonitrile butadiene styrene resin (ABS), and polyamide 66 (PA66) through surface treatment via chemical etching and mechanical roughening. In the chemical etching process, metal substrates were treated with aqua regia solution for different time intervals to evaluate surface roughness measured by water contact angle and morphology analysis. For mechanical roughening approach, metal inserts were subjected to blasting for surface abrasion. Treated samples were also functionalized with aminosilane coupling agent which showed successful grafting on the surface measured by water contact angle. Metal inserts with micro level surface roughness through etching exhibited significant 21% improvement in adhesion strength compared to untreated inserts; however, the effect of silane treatment on the interfacial strength was found to be highly matrix dependent.

Saha, Subhabrata [ORNL] (ORCID:000000033966064X)↗
DOE OSTI2024

Acid–base concentration swing for direct air capture of carbon dioxide

This work demonstrates the first experimental evidence of the acid–base concentration swing (ABCS) for direct air capture of CO 2 . This process is based on the effect that concentrating particular acid–base chemical reactants will strongly acidify solution, through Le Chatelier's principle, and result in outgassing absorbed CO 2 . After collecting the outgassed CO 2 , diluting the solution will result in a reversal of the acid–base reaction, basifying the solution and allowing for atmospheric CO 2 absorption. The experimental study examines a system that includes sodium cation as the alkalinity carrier, boric acid, and a polyol complexing agent that reversibly reacts with boric acid to strongly acidify solution upon concentration. Though the tested experimental system faces absorption rate and water capacity limitations, the ABCS process described here provides a basis for further process optimization. A generalized theoretical ABCS reaction framework is developed and different reaction orders and conditions are studied mathematically. Higher order reactions yield favorable cycle output results, reaching volumetric cycle capacity above 50 mM for third-order and 80 mM for fourth-order reactions. Optimal equilibrium constants are determined in order to guide alternative chemical searches and synthetic chemistry design targets. There is a substantial energetic benefit for reaction orders above the first, with second- and third-order ABCS cycles exhibiting a thermodynamic minimum work for the concentrating and outgassing steps around 150 kJ per mole of CO 2 . A significant advantage of the ABCS is that it can be driven through well-developed and widely-deployed desalination technologies, such as reverse osmosis, with opportunities for energy recovery when recombining the concentrated and diluted streams, and extraction can occur directly from the liquid phase upon vacuum application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advanced Analysis of X-ray Fluorescence Measurements of the Interfacial Density of Eu Ions at Liquid–Liquid Interfaces for Solvent Back-Extraction

X-ray fluorescence near total reflection (XFNTR) is the primary technique used to measure the element-specific interfacial density of ions at liquid−liquid interfaces. Fluorescence from ions in the bulk liquids can complicate the determination of the interfacial density; consequently, measurements have been previously limited to samples without ions in the upper phase and with concentrations on the order of 10 μM or less in the lower phase. We modify the analysis of XFNTR data to account for ions in both bulk phases, then demonstrate its use in the context of rare-earth separations processes. In a model of ion stripping (i.e., back-extraction), dodecane solutions of di(2-ethylhexyl)- phosphoric acid (HDEHP) loaded with Eu(III) at the 1 mM level are placed in contact with either pure water or aqueous solutions of nitric or citric acid at pH 3. XFNTR measurements of equilibrated, quiescent samples reveal that citric acid solutions produce a disproportionately large depletion of ions from the interface compared to that from the bulk organic solution, whereas stripping by pure water or nitric acid solutions is negligible. As a result, this advance in the methodology of XFNTR may have broad applicability to the investigation of metal ions in chemical and biological processes at liquid−liquid interfaces.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Metal Scrap Upcycling with Shear Assisted Processing and Extrusion (ShAPE)

The overarching objective of this project is to convert metal scraps, such as aluminum, titanium, and other alloys provided by the industry, into extruded tubing, wires, and rods. Upcycling of scrap will be accomplished using Shear Assisted Processing and Extrusion (ShAPE). This approach is a new solution for recycling. The specific aims of this project are as follows: 1. Receive metal scrap under a Material Transfer Agreement (MTA), in the form of billets, from select industry partners that meet the following requirements: outer diameter of 1.245 inches (+/-0.003 inches), inner diameter drilled with a 0.404-inch drill bit, and a length of 4.0 inches (+/-0.01 inches). The billet must be cast or compacted to greater than 98% density. If the industry partner does not have the capabilities to prepare the billets, PNNL can make introductions to third-party entities as needed. Industry partners will also provide a composition analysis as weight percent. 2. Extrude metal scrap via the ShAPE process at PNNL. 3. Evaluate and benchmark the extrudate material properties per the ASTM B557-15 – Testing Tubulars Standard or similar wire and rod standards. 4. Characterize the extrudate microstructure for any of the following: grain size, second phase composition, and texture. Additional testing may include corrosion per the ASTM B117 standard and electro-potential. 5. Deliver specimens to industry partners under an MTA for additional third-party evaluations. Industry partners will, in return, provide a non-proprietary report on any testing, including testing per the ASTM B557-15, ASTM B117, and other industry standards. 6. PNNL will develop data and insights to support intellectual property capture, a published non-proprietary technical report, research collaborations, and commercialization opportunities.

36 MATERIALS SCIENCE↗
DOE OSTI2026

3-Hydroxypropionic acid recovery from fermentation broth through novel downstream processing: Technoeconomic analysis

This study develops and validates a simplified, fully solvent-free downstream processing (DSP) strategy for high-purity recovery of 3-hydroxypropionic acid (3-HP) from real fermentation broth containing 62.3 g/L of 3-HP. Optimized activated carbon treatment achieved 98% color removal, while Amberlite IRA-67 was operated at pH 4.5 and 30 °C to minimize product loss. This is the first integrated demonstration of a fully solvent-free DSP enabling recovery of bio-based 3-HP as both a solid sodium salt and a concentrated aqueous solution, supported by techno-economic analysis. At lab scale, the process achieved 77.3% recovery of sodium 3-HP with 83.2% (w/w) purity and produced a 30% (w/v) aqueous solution. Techno-economic analysis yielded minimum selling prices of $0.551/kg for the solution and $0.892/kg for the salt, both below target thresholds for cost-competitive bio-acrylic acid production. Overall, these results demonstrate an efficient, scalable, and economically viable industrial pathway for 3-HP recovery.

09 BIOMASS FUELS↗
DOE OSTI2024

Developing Benzodithiophene-Free donor polymer for 19.36% efficiency Green-Solvent-Processable organic solar cells

Here, in this work, a newly benzodithiophene-free D-A polymer donor, named PDTP-BDD, was developed for realizing green-solvent processed high-performance OSCs. By bridging two electron-rich unit of dithieno[3,2-b:2',3'-d]pyridin-5(4H)-one (DTP) and electron-deficient benzo[1,2-c:4,5c']dithiophene-4,8-dione (BDD) with thiophene units, PDTP-BDD possesses high absorption in the short wavelength range and a deep HOMO energy level. The rigid building blocks also make PDTP-BDD has strong aggregation and poor solubility in common halogen-free solvents (such as o-xylene) at room temperature, but it is readily dissolved and disaggregated at high temperature (120 °C). After cooling down to a lower temperature (60 °C), PDTP-BDD self-assembled and pre-aggregated slowly in the solution at a long time. By employing a delayed processing strategy in the layer-by-layer processed OSCs (LbL-OSCs), an optimized fibril network of the underling layer was realized, enabling the permeation of acceptor into the donor network. The optimized PDTP-BDD/L8-BO-based LbL-OSCs realized a high PCE of 18.42 %. By adding a small amount of D18 to further optimize the PDTP-BDD fibril network, an impressive PCE of 19.36 % was achieved finally in the resulting ternary LbL-OSCs, which is the highest value for OSCs processed by halogen-free solvents.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Leveraging Pre-Built Catalogs and Object-Level Scheduling to Eliminate I/O Bottlenecks in HPC Environments

Modern High-Performance Computing (HPC) environments face mounting challenges due to the shift from large to small file datasets, along with an increasing number of users and parallelized applications. As HPC systems rely on Parallel File Systems (PFS), such as Lustre for data processing, performance bottlenecks stemming from Object Storage Target (OST) contention have become a significant concern. Existing solutions, such as LADS with its object-level scheduling approach, fall short in large-scale HPC environments due to their inability to effectively address metadata I/O bottlenecks and the growing number of I/O processes. This study highlights the pressing need for a comprehensive solution that tackles both OST contention and metadata I/O challenges in diverse HPC workloads. To address these challenges, we propose SwiftLoad, an object-level I/O scheduling framework that leverages a metadata catalog to enhance the performance and efficiency of parallel HPC utilities. The adoption of the metadata catalog mitigates the metadata I/O bottlenecks that commonly occur in HPC utilities, a challenge that is particularly pronounced in object-level I/O scheduling. SwiftLoad addresses OST contention and the uneven distribution of I/O processes across different OSTs through mathematical modeling and incorporates a Loader Configuration Module to regulate the number of I/O processes. Evaluated with two representative utilities—data deduplication profiling and data augmentation—SwiftLoad achieved performance improvements of up to 5.63x and 11.0x, respectively, on a production supercomputer.

HPC↗