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DOE OSTI2025

Characterization of Additively Manufactured Tungsten Heavy Alloy Material (CRADA Final Report)

LLNL and Aerojet Rocketdyne, Inc. (AR), using earlier collaborative work in powder bed printing of other materials, have been collaboratively pursuing the additive manufacture of tungsten heavy alloy (WHA) material since 2014. The goal of the project was to establish the ability to produce the LLNL developed material at the AR production facility. When accomplished, AR would produce an agreed array of test samples to technically characterize the material properties via testing. AR would conduct a portion of that testing and provide those results to LLNL. The goal of this work was to perform a trial transfer of LLNL’s WHA technology to AR

36 MATERIALS SCIENCE↗

DOE OSTI2025

Geographic, sectoral, and constituent characteristics of US off‐site manufacturing wastewater disposal

This study employs recent US Environmental Protection Agency off-site manufacturing wastewater disposal data and a socioenvironmental assessment tool for the United States to understand the characteristics of such disposal in terms of geography, major contributing sectors and pollutants, and environmental impacts. Environmental impact analyses of manufacturing are insufficient without encompassing the extended physical boundary of waste management. Our analysis reveals that off-site manufacturing wastewater disposal occurs disproportionately in populations residing in census tracts already negatively impacted by environmental hazards (impacted populations, or IPs) with 44% of transfers and 55% of Risk Screening Environmental Indicators (RSEI) Hazard going to these areas, compared to their national share of 37%. Disposal hazard is concentrated in a small number of populations, with a Gini coefficient of 0.99 for RSEI Hazard. Four manufacturing sub-sectors are significant generators: Chemicals, Fabricated Metals, Primary Metals, and Transportation Equipment, with Chemicals off-site wastewater disposal largely occurring in IPs. For individual contaminants, chromium compounds and chromium represent more than 85% of the hazard but less than 10% of transfers. We explore transfer distances and waste generation and disposal hotspots, finding that the Midwest hosts a disproportionate share of off-site wastewater disposal. Further, RSEI Hazard steeply rises at shorter distances and plateaus over distances >500 miles, revealing opportunities to reduce hazard by reducing 20–500-mile transfers. Our findings strongly support targeted mitigation strategies like process substitutions, control technologies, on-site recycling and treatment, and minimizing transfer distances. This article met the requirements for a gold-gold JIE data openness badge described at http://jie.click/badges.

Fuchs, Heidi [Lawrence Berkeley National Laborator↗

DOE OSTI2025

Recent Experience with the CMS Data Management System

The CMS[1] experiment manages a large-scale data infrastructure, currently handling over 200 PB of disk and 500 PB of tape storage and transferring more than 1 PB of data per day on average between various WLCG[2] sites. Utilizing Rucio[3] for high-level data management, FTS[4] for data transfers, and a variety of storage and network technologies at the sites, CMS confronts inevitable challenges due to the system’s growing scale and evolving nature. Key challenges include managing transfer and storage failures, optimizing data distribution across different storages based on production and analysis needs, implementing necessary technology upgrades and migrations, and efficiently handling user requests. The data management team has established comprehensive monitoring to supervise this system and has successfully addressed many of these challenges. The team’s efforts aim to ensure data availability and protection, minimize failures and manual interventions, maximize transfer throughput and resource utilization, and provide reliable user support. This paper details the operational experience of CMS with its data management system in recent years, focusing on the encountered challenges, the effective strategies employed to overcome them and the ongoing challenges as we prepare for future demands.

Öztürk, Hasan [CERN]↗

DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗

DOE OSTI2025

Industrial Electrification Technologies Booklet

Electrification refers to transitioning from fuel-powered systems to electrically-powered alternatives. In an industrial context, this primarily refers to the electrification of process heat, but there are also widespread opportunities to electrify space heating and cooling as well as onsite transportation (e.g., forklifts). Electrification does not refer to one particular technology, but a wide range of technologies that use different methods to transfer electrical energy into a usable form – usually heat.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Integrated Methane Monitoring Platform Extension, Volume I: Final Technical Report

The IMMPE project, DE-FE0032284, was to enhance methane monitoring technologies and their applications across various natural gas asset classes. The scope included deploying advanced methane detection and monitoring technologies to identify and mitigate fugitive methane emissions, measuring emission rates, and assessing impacts. The findings included the successful mitigation of identified emissions and quantification of emission rates. A key outcome was the development of a comprehensive template and summary of recommendations for methane emissions monitoring, which is replicable for both upstream and downstream applications. Furthermore, the project emphasized the importance of education by providing training opportunities for technicians and regulators, thereby fostering awareness and promoting the adoption of cost-effective methane emissions monitoring and management techniques.

02 PETROLEUM↗

DOE OSTI2024

A One-dimensional Heat Transfer Model for a Cooled Airfoil in a Direct-fired Supercritical CO 2 Turbine

A one-dimensional (1-D) heat transfer model was developed to predict the performance of a cooled airfoil for a supercritical carbon dioxide (sCO 2 ) turbine. The model included the effects of film cooling effectiveness, thermal barrier coating thickness, and internal Nusselt number augmentation. Trends for overall cooling effectiveness versus heat load parameter were obtained for over twelve unique thermal management schemes. The study found that adding a thermal barrier coating was the most effective scheme for increasing the airfoil overall cooling effectiveness. Internal cooling technologies have diminishing returns as the heat transfer coefficient augmentation increases past a factor of five, however the sensitivity of overall cooling effectiveness to heat transfer augmentation scales by a factor of 1.3 when a thermal barrier coating is introduced. Film cooling is seen as a long-term research area which will be inevitably explored as direct sCO 2 systems develop a market presence. However, the model indicates that realizable film cooling effectiveness levels yield a smaller improvement in overall cooling effectiveness than a thermal barrier coating.

42 ENGINEERING↗

DOE OSTI2025

Simplified Model and Approach to Transform Infrared Surface Temperature to Film Effectiveness in a Conjugate Heat Transfer Experiment

In the pursuit of more efficient gas turbines, film cooling is a critical technology. This article describes a simplified engineering model based on a one-dimensional thermal resistance network. The model is used to relate film-cooling effectiveness and heat transfer augmentation to local overall cooling effectiveness in a conjugate flat plate experiment. Here, this article presents experimental proof-of-concept data to demonstrate the potential for this model. In contrast to previous approaches, neither the wall heat flux nor the adiabatic wall temperature is required to estimate the local film-cooling performance parameters. The model predicts surface temperatures that are within the experimental uncertainties over the range for which the model is trained and to within five percent when the model is extrapolated to higher coolant channel Reynolds numbers. This article is relevant to conjugate test rigs that can measure the hot-surface temperature distribution with and without film cooling. This information may also be relevant to designers as a method to approximate surface temperatures or used as an approximate heat transfer model for optimization studies.

advanced turbines↗

DOE OSTI2025

A small number of point mutations confer formate tolerance in Shewanella oneidensis

ABSTRACT Microbial electrosynthesis (MES) is a sustainable approach to chemical production from CO 2 and clean electricity. However, limitations in electron transfer efficiency and gaps in understanding of electron transfer pathways in MES systems prevent full realization of this technology. Shewanella oneidensis could serve as an MES biocatalyst because it has a well-studied, efficient transmembrane electron transfer pathway. A key first step in MES in this organism could be CO 2 reduction to formate. However, we report that wild-type S. oneidensis does not tolerate high levels of formate. In this work, we created and characterized formate-tolerant strains of S. oneidensis for further engineering and future use in MES systems through adaptive laboratory evolution. Two different point mutations in a gene encoding a predicted sodium-dependent bicarbonate transporter and a DUF2721-containing protein separately confer formate tolerance to S. oneidensis . The mutations were further evaluated to understand their role in improving formate tolerance. We also show that the wild-type and mutant versions of the putative sodium-dependent bicarbonate transporter improve formate tolerance of Zymomonas mobilis , indicating the potential of transferring this formate tolerance phenotype to other organisms. IMPORTANCE Shewanella oneidensis is a bacterium with a well-studied, efficient extracellular electron transfer pathway. This capability could make this organism a suitable host for microbial electrosynthesis using CO 2 or formate as feedstocks. However, we report here that formate is toxic to S. oneidensis , limiting the potential for its use in these systems. In this work, we evolve several strains of S. oneidensis that have improved formate tolerance, and we investigate some mutations that confer this phenotype. The phenotype is confirmed to be attributed to several single point mutations by transferring the wild-type and mutant versions of each gene to the wild-type strain. Finally, the formate tolerance mechanism of one variant is studied using structural modeling and expression in another host. This study, therefore, presents a simple method for conferring formate tolerance to bacterial hosts.

Cross, Megan C. Gruenberg (ORCID:0000000291589900)↗

DOE OSTI2025

High-heat transfer lithium-ion batteries: A new era in battery thermal management

Despite advances in lithium-ion battery technology, critical challenges remain that must be addressed to accelerate electric vehicle (EV) adoption and global energy transformation. Significantly improved battery thermal management (BTM) is key to overcoming these challenges. BTM approaches focus on increasing heat transfer coefficients via air, liquid, or refrigerant cooling, but less attention is given to reducing the battery's thermal resistance, a major bottleneck for heat transfer. This work introduces a novel approach to reduce battery thermal resistance by integrating in-plane heat transfer with optimized cell geometry, minimized thermal resistances, and reduced interfacial resistances, representing a departure from previous methods. The standard prismatic can cell incorporating this technology is referred to as the high heat transfer (HHT) battery. An equivalent resistance battery thermal model is developed for speed and accuracy, validated against experimental data in the literature, demonstrating strong correlation and ensuring reliable predictions for real-world performance. Thermal performance metrics of the conventional and HHT batteries are compared using a parametric study with air, liquid, and refrigerant boundary conditions across a range of aspect ratios. The HHT battery shows a heat removal rate up to 20 times higher than a conventional battery. These findings suggest that HHT technology could be transformative for EV battery performance, enabling fast charging, mitigating thermal runaway, extending battery life, reducing cold-weather power loss, increasing reliability, lowering costs, and enabling higher energy density, all critical for EV adoption and energy transformation. Future work will focus on prototyping and real-world testing to refine these findings for commercial-scale applications.

25 ENERGY STORAGE↗

DOE OSTI2024

Flow and Heat Transfer Experimental Study for 3D-Printed Solar Receiving Tubes With Helical Fins at Internal Surface

3D-printing technology was applied to fabricate novel solar thermal collection tubes that have internal heat transfer enhancement fins and external surfaces with high solar absorptivity and low emissivity due to the ability to use different materials in one tube. Helical fins were selected to introduce circumferential flow and thus minimize the circumferential temperature difference of the tube that receives sunlight on one side. The structures of the helical fins were previously optimized from computational fluid dynamics (CFD) analysis with the objective of low entropy production rate by looking for high heat transfer coefficient and relatively lower pressure loss. High-temperature alloy, Inconel-718, was used to 3D print the tubes, which can resist corrosion for the potential application of molten chloride salts as heat transfer fluid. Experimental tests were carried out using water as the heat transfer fluid with the high heat flux provided by a tubular furnace heater. The tested Reynolds number ranges from 3.9 × 10 3 to 6.1 × 10 4 . Heat transfer coefficients of up to 2.8 times that of the smooth tube could be obtained with the expense of increased pressure loss compared to that of the smooth tube. The total system entropy generation can be significantly reduced due to the benefit of heat transfer enhancement that is greater than the expenses of the increased pressure loss. The experimental results of the 3D-printed heat transfer tubes confirmed the CFD-based results of fin optimization. Furthermore, the novel heat transfer tube is recommended for application in concentrating solar power systems.

14 SOLAR ENERGY↗

DOE OSTI2024

Abstract for CRADA between Capture6 CORP and NETL

The National Energy Technology Laboratory (NETL) and Capture6 CORP (Participant) will collaborate to refine Capture6’s transformative air contactor design for optimal direct air capture (DAC) under an awarded project from the Department of Energy’s Direct Air Capture Pre-Commercialization Technology Prize. Current cooling tower designs require exponentially more resources as the concentration of CO 2 in the gas phase decreases, resulting in a low conversion rate of carbonates, a large physical footprint, and high evaporation of water, which consequently limits the energy and water benefits that a DAC process can create. Capture6’s innovative tower design AURA (Absorption Unit Reactor for Ambient air) seeks to improve the mass transfer characteristics of legacy cooling towers and reduces total energy demand by: (1) introducing laminar and turbulent flow to increase mass transfer, (2) generating a solvent gradient to improve CO 2 absorption, (3) leveraging venturi and packed towers to increase the surface for the mass-transfer process, (4) adding charged/cool plates to reduce overall water loss in the system, and (5) utilizing surfactant additives to increase mass transfer. The collaboration will facilitate the deployment of technologies that reduce the total energy required and carbon footprint of solvent-based carbon dioxide removal (CDR) technologies. The anticipated results support NETL’s goal of fostering rapid development and commercialization pathways for technologies that remove CO 2 from the atmosphere.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

A numerically exact description of ultrafast vibrational decoherence in vibration-coupled electron transfer

Broadband pump–probe spectroscopy has been widely used to measure vibrational decoherence associated with the reaction coordinate in photoinduced ultrafast vibration-coupled electron transfer (VCET) reactions. These experiments provide insight into the interplay of intramolecular coordinates along the reaction coordinate. However, a general theoretical foundation for analyzing, and even for explaining rigorously, these data is lacking. In this work, we study vibrational decoherence in a model VCET reaction using the nearly exact time-dependent density matrix renormalization group simulation method. We explore how analyzing the density matrix with quantum information measures can help elucidate the evolution of vibrational coherence in simulations of dynamics. We examine how vibrational coherence is affected by electron transfer on the timescale of approximately 100 femtoseconds. Our results suggest that electron transfer, in the nonadiabatic model, changes the vibrational equilibrium position abruptly—an example of a “quantum quench” event. This explains the concomitant vibrational decoherence. We find that abrupt vibrational decoherence can be mitigated by wavepacket motion occurring on the timescale of the electron transfer.

Science & Technology - Other Topics↗

DOE OSTI2024

The kinetic analog of the pressure–strain interaction

Energy transport in weakly collisional plasma systems is often studied with fluid models and diagnostics. However, the applicability of fluid models is limited when collisions are weak or absent, and using a fluid approach can obscure kinetic processes that provide key insights into the physics of energy transport. Kinetic diagnostics retain all of the information in 3D-3V phase space and thereby reach beyond the insights of fluid models to elucidate the mechanisms responsible for collisionless energy transport. In this work, we derive the Kinetic Pressure–Strain (KPS): a kinetic analog of the pressure–strain interaction, which is the channel between flow energy density and internal energy density in fluid models. Through two case studies of electron Landau damping, we demonstrate that the KPS diagnostic can elucidate kinetic mechanisms that are responsible for energy transport in this channel, just as the related field–particle correlation is known to identify kinetic mechanisms of transport between electromagnetic field energy density and kinetic energy density in particle flows. In addition, we show that resonant electrons play a major role in transferring energy between fluid flows and internal energy during the process of Landau damping.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Modeling and Experimental Validation of a Direct-Contact Counter-Flow Fluidized Bed Heat Exchanger for Thermal Energy Storage (TES) Applications

Particle-based thermal energy storage (TES) systems are an emerging energy storage technology. The technological advances have reduced costs, making TES more competitive and reliable in the marketplace but an efficient and reliable operation is heavily dependent on coherent heat transfer between air to particles or vice versa. The particle-based TES technologies provide an intermediate system that can store energy for short (0-10 h), long (10-200 h) and seasonal (> 200 h) timescales. The TES systems store energy by converting electricity to thermal energy; electricity can be directly sourced intermittent generation technologies and/or the grid, helping manage peak loads and other mismatches in supply and demand. The overall efficiency of the TES system depends on the performance of system components (particle storage silos and particle transfer mechanism etc.). The particle heat exchanger is one of the key system components that affects the system efficiency. The pressurized fluidized bed heat exchanger (PFB HX) performance is challenging to predict due to the chaotic behavior of particle and fluid interaction. This research presents a computational study of a novel direct-contact, counter-flow and air-to-particles PFB HX, that contributes in advancing the particle-based long-duration TES technologies. For the current analysis an unsteady Eulerian-Eulerian CFD model was developed and validated against experiments performed at the National Laboratory of the Rockies for two particle sizes (600 ..mu..m and 825 ..mu..m ). Following validation, parametric simulations were conducted to evaluate the effects of interphase drag models (Syamlal-O'Brien and Gidaspow), particle size, bed height and the influence of a frictional-viscosity term on hydrodynamics and heat transfer between the air & particles. The key findings from the analysis are: (1) for the studied operating window Syamlal-O'Brien provides superior agreement with measured gas temperatures (errors generally < 10%) while Gidaspow shows large deviations for the coarse particle case; (2) model predictions are most sensitive in the lower 0.2 m above the air distributor where bubble initiation and local mixing dominate interphase heat transfer; (3) representation of the distributor (number of inlet ports) materially affects predicted local mixing and temperature stratification; and (4) the Eulerian-Eulerian framework reproduces bulk thermal trends but shows regime dependent limitations for coarse particles, motivating mesoscale informed closures for scale-up analysis for future studies. These results provide validated guidance for drag selection and distributor design in particle-based thermal energy storage applications. Collectively, the validated model and parametric results quantify key drivers of PHB-HX performance and provide practical guidance for design and optimization. The results provide confidence in the model predictability and provide a step forward to improve on heat exchange performance. The demonstrated performance and modeling approach support the deployment and further development of this novel PHB-HX concept for robust, particle-based long-duration thermal energy storage systems.

25 ENERGY STORAGE↗

DOE OSTI2024

High performance heat exchangers for next generation hybrid cooler (CRADA NFE-19-07891 Final Report)

The evaporative cooling process has been successfully deployed in multiple energy conversion processes such as power generation, process cooling, heating, ventilation & cooling (HVAC), and commercial and industrial refrigeration. The heat exchanger is a very common yet extremely critical component of such systems. The device is important since the performance of the overall cooling system heavily relies on the thermal-hydraulic efficiency of the heat exchanger. The possible wet operation as evaporative cooling heat exchanger complicates the issue. Indeed, based on the hybrid nature of operation (fully dry, partially wet, fully wet) the efficiency can vary significantly and can cause performance variation for the whole system. Understanding the importance of the issue, Oak Ridge National Laboratory (Contractor) and Baltimore Aircoil Company (Participant) propose an activity focused on the analysis of the existing heat exchanger technology used in air and evaporative cooling processes and design, development and demonstration of a novel heat exchanger design based on porous materials. The potential candidates include metallic wire meshes and metal foams carefully designed for the proposed application. Prior research has indicated that these materials have great potential for deployment in thermal systems, particularly heat sinks and heat exchangers. It is expected that the successful completion of the project will lead to novel heat exchanger technology for hybrid systems (capable of dry and wet operation) by exploring newly emerging materials and their potential for heat transfer application. The overall goal is to develop a next generation heat exchanger technology which can be deployed in evaporative cooling systems. The impact of the such development is significant since, it will not only make the overall system highly efficient but will also, reduce the total refrigerant charge in the heat exchanger, a critical aspect for the deployment of refrigerants with lower Global Warming Potential (GWP).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

High performance heat exchangers for next generation hybrid cooler (CRADA Final Report)

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Engineered Microorganisms for Enhanced Rare Earth Element Bio-mining and Separations (Final Technical Report)

Rare earth elements (REE) are critical ingredients of sustainable energy technologies, but their extraction from ore and separation from one another pose formidable challenges. To solve the challenge of REE supply, we used advanced genomics, high-throughput screening with synthetic REE minerals, and synthetic biology to engineer two sets of exotic microbes to (1) extract REE from ores, spent cracking catalysts, coal ash and electronic waste with high efficiency and selectivity, and (2) to purify REE into single element batches, all under benign conditions without the need of harsh solvents and high temperatures. This work integrated our expertise in systems and synthetic biology (Buz Barstow); rare-earth geochemistry (Esteban Gazel) and mineral synthesis (Megan Holycross); and microsystems engineering (Mingming Wu) by first elucidating the set of rules that predict an organism’s phenotype and then applying them to solve this critical problem in sustainable energy. These new technologies could help to revitalize the US rare earth industry and provide a new source of these critical elements for future energy technologies. We have already had some big success in tech transfer. Two of our team members (postdoctoral fellow Alexa Schmitz and graduate student Sean Medin) were able to study the supply chain for REE in the United States, and identify an opportunity to commercialize our REE mineral-dissolution technology. Alexa and Sean recently founded REEgen, Inc., an REE biomining company. Dr. Schmitz was recently awarded a fellowship from the Activate Foundation to support the first two years of REEgen. Cornell showed its support for this technology and company, and Dr. Schmitz was awarded the Rising Women Innovator’s award. These two awards unlocked support from Cornell’s Praxis Incubator.

58 GEOSCIENCES↗