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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantifying concentration distributions in redox flow batteries with neutron radiography

Abstract The continued advancement of electrochemical technologies requires an increasingly detailed understanding of the microscopic processes that control their performance, inspiring the development of new multi-modal diagnostic techniques. Here, we introduce a neutron imaging approach to enable the quantification of spatial and temporal variations in species concentrations within an operating redox flow cell. Specifically, we leverage the high attenuation of redox-active organic materials (high hydrogen content) and supporting electrolytes (boron-containing) in solution and perform subtractive neutron imaging of active species and supporting electrolyte. To resolve the concentration profiles across the electrodes, we employ an in-plane imaging configuration and correlate the concentration profiles to cell performance with polarization experiments under different operating conditions. Finally, we use time-of-flight neutron imaging to deconvolute concentrations of active species and supporting electrolyte during operation. Using this approach, we evaluate the influence of cell polarity, voltage bias and flow rate on the concentration distribution within the flow cell and correlate these with the macroscopic performance, thus obtaining an unprecedented level of insight into reactive mass transport. Ultimately, this diagnostic technique can be applied to a range of (electro)chemical technologies and may accelerate the development of new materials and reactor designs.

Science & Technology - Other Topics↗
DOE OSTI2024

In situ thermal conductivity measurement revealing kinetics of thermochemical reactions

Utilizing thermochemical reactions for thermal energy storage and solar fuel production has been an emerging research topic. Thermal transport properties of the materials are an important parameter that can determine the kinetics and efficiency of thermochemical reactions. With the increasing number of new thermochemical materials (TCMs); however, there is a lack of reliable techniques to monitor the thermal transport property of the materials and their changes as a function of reactions in real time. In this work, we report the in situ monitoring of thermochemical reactions using modulated photothermal radiometry (MPR). The thermal conductivities of two TCMs, namely, calcium hydroxide (Ca(OH) 2 ) and Ba 0.15 Sr 0.85 FeO 3–δ (BSF1585), were measured as a function of temperature and time using the MPR technique. The measured thermal conductivities were correlated to the reaction. The work has two significant contributions to the research communities. First, it provides a non-invasive diagnostic tool for monitoring the thermal transport properties of TCMs that can potentially be a high-throughput measurement technique conducive to optimizing TCMs, reactors, and related thermal systems. Second, for TCMs that show observable changes in thermal transport properties, a correlation between the measured thermal conductivity and the conversion fraction of the reaction can be established for monitoring the reaction kinetics based on thermal characterization.

14 SOLAR ENERGY↗
DOE OSTI2021

Exploring the Ion Solvation Environments in Solid-State Polymer Electrolytes through Free-Energy Sampling

The success of poly(ethylene oxide) (PEO) in solid-state polymer electrolytes for lithium-ion batteries is well established. Recently, in order to understand this success and to explore possible alternatives, we studied polyacetal electrolytes to deepen the understanding of the effect of the local chemical structure on ion transport. Advanced molecular dynamics techniques using newly developed, tailored interaction potentials have helped elucidate the various coordination environments of ions in these systems. In particular, the competition between cation-Anion pairing and coordination by the polymer has been explored using free-energy sampling (metadynamics). At equivalent reduced temperatures, with respect to the polymer-specific glass-Transition temperature, two-dimensional free-energy plots reveal the existence of multiple coordination environments for the lithium (Li) ions in these systems and their relative stabilities. Furthermore, we observe that the Li-ion movement in PEO follows a serial, stepwise pathway when moving from one coordination state to another, whereas this happens in a more continuous and concerted fashion in a polyacetal such as poly(1,3-dioxalane) [P(EO-MO)]. The implication is that interconversion between coordination states of the Li ions may be easier in P(EO-MO). However, the overarching observation from our free-energy analysis is that Li-ion coordination is dominated by the polymer (in either case) and contact-ion pairs are rare. We rationalize the observed higher increase in glass-Transition temperature (Tg) with salt loading in polyacetals as due to intermolecular Li-ion coordination involving multiple polymer chains, rather than just one chain for PEO-based electrolytes. This interchain coupling in the polyacetals, resulting in the higher Tg, works against any gains due to variations in Li-ion coordination that might enhance transport processes over PEO. Further research is required to overcome the interdependence between local coordination and macroscopic properties to compete with PEO electrolytes at the same absolute working temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ultrafast (1‐5 sec) Lamination of Perovskite Solar Cells With Self‐Encapsulation Using Rapid Joule Heating

Perovskite solar cells (PSCs) are traditionally fabricated using sequential layer‐by‐layer deposition, in which each layer of the device is processed on top of the preceding layer. This constrains the processing techniques and selection of transport layer materials that can be used in the solar cell. To overcome these challenges, two half‐cells can be processed independently and then diffusion‐bonded through a lamination process. However, current lamination processes for perovskite solar cells suffer from relatively long process times, which can limit throughput when moving toward high‐volume manufacturing. In this study, a custom platform was designed for rapid‐joule heating of perovskite materials and devices. This enabled more than a 99% reduction in lamination time from 26 min to 1 s. Perovskite samples that were laminated in 1 s exhibited comparable values of percent bonded area, interfacial toughness, grain domain size, and X‐ray diffraction spectra to those laminated in greater than 10 min. As a proof‐of‐concept, 18.3% efficient devices were successfully laminated in 5 s. A transient heat transfer model was developed to describe the relationship between the perovskite temperature and the electrical power supplied to the heaters, establishing a baseline for predicting processing conditions in large‐scale manufacturing systems. Ultra‐fast lamination provides a pathway toward scalable roll‐to‐roll or sheet‐to‐sheet manufacturing of PSCs.

heat transfer↗
DOE OSTI2021

Meniscus Guided Coating and Evaporative Crystallization of UiO-66 Metal Organic Framework Thin Films

Thin-film fabrication of metal organic frameworks (MOFs) has been explored for a range of applications, including separations, catalysis, sensing, and charge transport. However, many fabrication techniques have obstacles, including slow crystallization, control over film thickness, and control over crystallinity. Recently, a meniscus-guided coating technique, called solution shearing, has been shown to create MOF thin films within minutes and with control over the film thickness. However, there have been no previous reports of solution shearing based evaporative crystallization of zirconium-based MOFs, which have been widely studied for the aforementioned applications. In this work, for the first time, we show that (i) the zirconium 1,4-dicarboxybenzene MOF, UiO-66, can be formed using evaporative crystallization during solution shearing, and (ii) a wide range of parameters can be tuned to control the film thickness, coverage, and crystallinity. Finally, we bring the solution shearing technique closer to separation applications by growing a full film of UiO-66 crystals up to the resolution of scanning electron microscopy (SEM) on anodic alumina oxide (AAO). This is the first instance of UiO-66 crystals being formed using an evaporative crystallization-based flow coating method, and solution shearing shows the promise to be applicable to form large area zirconium-based MOF crystals in a rapid manner (within seconds to minutes).

42 ENGINEERING↗
DOE OSTI2025

Quantitative phase retrieval and characterization of magnetic nanostructures via Lorentz (scanning) transmission electron microscopy

Magnetic materials phase reconstruction using Lorentz transmission electron microscopy (LTEM) measurements have traditionally been achieved using longstanding methods such as off-axis holography (OAH) fast-Fourier transform technique and the transport-of-intensity equation (TIE). The increase in access to processing power alongside the development of advanced algorithms have allowed for phase retrieval of nanoscale magnetic materials with greater efficacy and resolution. Specifically, reverse-mode automatic differentiation (RMAD) and the extended electron ptychography iterative engine (ePIE) are two recent developments of phase retrieval that can be applied to analyzing micro-to-nano- scale magnetic materials. This work evaluates phase retrieval using TIE, RMAD, and ePIE in simulations of Permalloy (Ni 80 Fe 20 ) nanoscale islands, or nanomagnets. Extending beyond simulations, we demonstrate total phase retrieval and image reconstructions of a NiFe nanowire using OAH and RMAD in LTEM and ePIE in Lorentz-mode-4D scanning transmission electron microscopy experiments and determine the saturation magnetization through corroborations with micromagnetic modeling. Finally, we demonstrate the efficacy of these methods in retrieving the total phase and highlight its use in characterizing and analyzing the proximity effect of the magnetic nanostructures.

Lorentz transmission electron microscopy↗
DOE OSTI2025

Assessing time-dependent temperature profile predictions using reduced transport models for high performing NSTX plasmas

Time-dependent, predictive simulations were performed with the 1.5D tokamak integrated modeling code TRANSP on a large set of well-analyzed, high performing discharges from the National Spherical Torus Experiment (NSTX) in order to evaluate how well modern reduced transport models can reproduce experimentally observed temperature profiles in spherical tokamaks. Overall, it is found that simulations using the Multi-Mode Model (MMM) more consistently agree with the NSTX observations than those using the Trapped Gyro-Landau Fluid (TGLF) model, despite TGLF requiring orders of magnitude greater computational cost. When considering all examined discharges, MMM has median overpredictions of electron temperature (T e ) and ion temperature (T i ) profiles of 28% and 27%, respectively, relative to the experiment. TGLF overpredicts T e by 46%, with much larger variance than MMM, and underpredicts T i by 25%. As the ratio of kinetic to magnetic field pressure (β) is increased across NSTX discharges, TGLF predicts lower T e and significant flattening of the T i profile, conflicting with NSTX observations. When using an electrostatic version of TGLF, both T e and T i are substantially overpredicted, underscoring the importance of electromagnetic turbulence in the high β spherical tokamak regime. Additionally, calculations with neural net surrogate models for TGLF were performed outside of TRANSP with a time slice flux matching transport solver, finding better agreement with experiment than the TRANSP simulations, highlighting the impact of different transport solvers and simulation techniques. Furthermore, the reasonable agreement with experiment of temperature profiles predicted by MMM motivates a more detailed examination of the sensitivities of the TRANSP simulations with MMM to different NSTX plasma regimes in a companion paper (Lestz et al Plasma Phys. Control. Fusion 67 105030), in preparation for self-consistent, time-dependent predictive modeling of NSTX-U scenarios.

Lestz, J. B. [General Atomics, San Diego, CA (Unit↗
DOE OSTI2021

Coupled heat pulse propagation in two-fluid plasmas

Because of the large mass differences between electrons and ions, the heat diffusion in electron-ion plasmas exhibits more complex behavior than simple heat diffusion found in typical gas mixtures. In particular, heat is diffused in two distinct, but coupled, channels. Conventional single fluid models neglect the resulting complexity, and can often inaccurately interpret the results of heat pulse experiments. However, by recognizing the sensitivity of the electron temperature evolution to the ion diffusivity, not only can previous experiments be interpreted correctly, but informative simultaneous measurements can be made of both ion and electron heat channels.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Investigating the Impact of Thickness, Calendering and Channel Structures of Printed Electrodes on the Energy Density of LIBs - 3D Simulation and Validation

Current lithium ion batteries (LIBs) are expensive and bulky, limited by relatively low charging rates. To increase the rate of charging and reduce weight, thin electrodes with high energy density are required. The increase in energy density can be achieved by several techniques including boosting electrolyte transport, high loading/utilization of active material, employing high conductive electrolytes and electrodes with advanced architectures, and increasing cell temperature. In this paper, a 3D physics-based electrochemical model of LIBs is developed in COMSOL simulation software for different thickness, calendering steps as well as channel structures (conical, cylindrical) to optimize the electrode design and in turn maximize volumetric energy density. The simulation results demonstrated that calendering the electrodes with high initial porosity increases the volumetric energy density of the cell. In addition, cylindrical channel structures with relatively lower edge-to-edge distance also results in increased volumetric energy density. The simulation results of the 3D model was validated by comparing it with experimental results.

improving volumetric energy density↗
DOE OSTI2020

Implications of Non-Bingham Rheology

One of the key challenges now facing the US Department of Energy (DOE) is the fate of radioactive waste remaining from World War II and the Cold War which is stored underground in tanks some 75 feet in diameter and over 30 feet tall. Over time, the waste has segmented into multiple layers with sludges and slurries at the bottom with salt crust layers often at the top and liquid in between. DOE’s current official baseline plans call for remaining sludges and slurries to be removed from the tanks and converted into a more stable glass waste form. Minimizing worker exposure to radiation drives DOE to use slurry processing techniques to suspend, mobilize, transport, mix, and process the waste. Therefore, a clear and quantitative understanding of Hanford waste rheology is essential for the success of the DOE mission. Historically much of the waste has been characterized using Eugene Bingham’s model more than a century old that provides a straight line fit to higher shear rate data with the intercept suggesting a yield stress and the slope providing the consistency. Yet, Bingham fits overestimate the shear stress at a given shear rate for low to intermediate shear rates, exactly the range of shear rates typically encountered in pipe flow, where shear rates peak along the pipe wall and vanish in the center. This model produces a fictitious yield stress for some of the wastes that do not exhibit yield phenomena. While over estimating the yield stress may be prudent, safe, and conservative for some applications (e.g., pump sizing to ensure that pumps can handle yield stresses), over estimating the rheology may be inaccurate and non-conservative for other applications (e.g., eroding settled particle beds). Therefore, this paper evaluates the slurry rheology of Hanford and Savannah River wastes using a more modern rheological model that fits the full range of experimental data. Although a bias has been recognized and alternative models proposed, the magnitude of this bias and the implications for tank waste have only been qualitatively suggested. The purpose of this paper is to evaluate quantitatively implications of the poor quality of fit between a Bingham model for rheology and experimental data at modest shear rates. We first demonstrate the magnitude of the bias between the data and the Bingham extrapolation. We then evaluate quantitatively the velocity profile under laminar conditions. This analysis shows that the bias may be large (hundreds of percent or more) at modest shear rates and that modest shear rates dominate pipe velocity profiles.

Rheology, Radioactive waste↗
DOE OSTI2026

Anion-exchange membrane water electrolysis: insights from round-robin testing

As research and industrial interest in anion-exchange membrane water electrolysis (AEMWE) grows, there is an increasing need for reliable baselines and cross-lab validation of results. The wide variety of material sets and operating conditions under consideration for AEMWE has thus far limited efforts for standardization. In this study, round-robin testing was conducted in deionized water and KOH-based supporting electrolyte by 5 institutions from academia, national laboratories, and industry to provide baseline performance data and identify sources of cross-lab variability. Baseline membrane electrode assemblies were fabricated with commercial catalysts, membranes, and transport layers using standard techniques and tested using reagent-grade electrolytes, aiming for accessibility rather than state-of-the-art performance. From all tests, the average voltage at 1 A/cm 2 was 2.72 ± 0.17 V and 1.87 ± 0.03 V in deionized water and 0.1 M KOH, respectively. The maximum in-house and cross-lab variations at this current density were 118 mV and 476 mV in water and 60 and 88 mV in 0.1 M KOH. The KOH purity, station contamination, and temperature control were identified as possible factors affecting performance between labs, with in-house specific variation attributed to sample-to-sample differences in fabrication, cell assembly, and station contamination. This work provides a commercial baseline for the field and highlights the need for improved standardization and reproducibility in AEMWE research.

08 HYDROGEN↗
DOE OSTI2024

Electronic 1/f noise as a probe of dimensional effects on spin-glass dynamics

Over the past decade, spin-glass simulations have improved to the point that they now access time- and length-scales comparable to experiments at the mesoscale. A recent series of thin-film field-cooled/zero-field-cooled magnetization (FC/ZFC) experiments demonstrated activated spin dynamics, with a temperature-independent activation energy proportional to the logarithm of the film thickness and with coefficients in remarkable agreement with the simulation. These measurements require the application of small magnetic fields, which has been shown to affect the spin-glass energy landscape. Measurements of the 1/f noise in metallic spin-glasses have been previously shown to be a sensitive probe of the spin dynamics, and the measurements can be made without applying a magnetic field. In this mini-review, we review these techniques and discuss how transport measurements can fit into the current landscape of spin-glass measurements. We compare previous measurements to more recent measurements on similar films, made with ostensibly different cooling protocols, and compare both the previous and recent measurements to the magnetometry. The transport measurements—taken over a wider range of temperature than magnetometry—suggest that the maximum spin-glass energy barrier height is temperature-dependent, not fixed, possibly due to two-dimensional dynamics. We discuss this possibility, along with future measurements, which may be able to resolve this mystery.

1/f noise↗
DOE OSTI2021

Thermal transport in defective and disordered materials

With significant recent advancements in thermal sciences—such as the development of new theoretical and experimental techniques, and the discovery of new transport mechanisms—it is helpful to revisit the fundamentals of vibrational heat conduction to formulate an updated and informed physical understanding. The increasing maturity of simulation and modeling methods sparks the desire to leverage these techniques to rapidly improve and develop technology through digital engineering and multi-scale, electro-thermal models. With that vision in mind, this review attempts to build a holistic understanding of thermal transport by focusing on the often unaddressed relationships between subfields, which can be critical for multi-scale modeling approaches. For example, we outline the relationship between mode-specific (computational) and spectral (analytical) models. We relate thermal boundary resistance models based on perturbation approaches and classic transmissivity based models. We discuss the relationship between lattice dynamics and molecular dynamics approaches along with two-channel transport frameworks that have emerged recently and that connect crystal-like and amorphous-like heat conduction. Throughout, we discuss best practices for modeling experimental data and outline how these models can guide material-level and system-level design.

42 ENGINEERING↗
DOE OSTI2020

Microfluidic Fabrication Techniques for High-Pressure Testing of Microscale Supercritical CO 2 Foam Transport in Fractured Unconventional Reservoirs

Pressure limitations of many microfluidic platforms have been a significant challenge in microfluidic experimental studies of fractured media. As a result, these platforms have not been fully exploited for direct observation of high-pressure transport in fractures. This work introduces microfluidic platforms that enable direct observation of multiphase flow in devices featuring surrogate permeable media and fractured systems. Such platforms provide a pathway to address important and timely questions such as those related to CO 2 capture, utilization and storage. This work provides a detailed description of the fabrication techniques and an experimental setup that may serve to analyze the behavior of supercritical CO 2 (scCO 2 ) foam, its structure and stability. Such studies provide important insights regarding enhanced oil recovery processes and the role of hydraulic fractures in resource recovery from unconventional reservoirs. This work presents a comparative study of microfluidic devices developed using two different techniques: photolithography/wet-etching/ thermal-bonding versus Selective Laser-induced Etching. Both techniques result in devices that are chemically and physically resistant and tolerant of high pressure and temperature conditions that correspond to subsurface systems of interest. Both techniques provide pathways to high-precision etched microchannels and capable lab-on-chip devices. Photolithography/wet-etching, however, enables fabrication of complex channel networks with complex geometries, which would be a challenging task for laser etching techniques. This work summarizes a step-by-step photolithography, wet-etching and glass thermal-bonding protocol and, presents representative observations of foam transport with relevance to oil recovery from unconventional tight and shale formations. In conclusion, this work describes the use of a high resolution monochromatic sensor to observe scCO 2 foam behavior where the entirety of the permeable medium is observed simultaneously while preserving the resolution needed to resolve features as small as 10 μm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Structured illumination with thermal imaging (SI-TI): A dynamically reconfigurable metrology for parallelized thermal transport characterization

The recent push for the “materials by design” paradigm requires synergistic integration of scalable computation, synthesis, and characterization. Among these, techniques for efficient measurement of thermal transport can be a bottleneck limiting the experimental database size, especially for diverse materials with a range of roughness, porosity, and anisotropy. Traditional contact thermal measurements have challenges with throughput and the lack of spatially resolvable property mapping, while non-contact pump-probe laser methods generally need mirror smooth sample surfaces and also require serial raster scanning to achieve property mapping. Here, we present structured illumination with thermal imaging (SI-TI), a new thermal characterization tool based on parallelized all-optical heating and thermometry. Experiments on representative dense and porous bulk materials as well as a 3D printed thermoelectric thick film (~50 μm) demonstrate that SI-TI (1) enables paralleled measurement of multiple regions and samples without raster scanning; (2) can dynamically adjust the heating pattern purely in software, to optimize the measurement sensitivity in different directions for anisotropic materials; and (3) can tolerate rough (~3 μm) and scratched sample surfaces. Here, this work highlights a new avenue in adaptivity and throughput for thermal characterization of diverse materials.

42 ENGINEERING↗
DOE OSTI2024

Why Perovskite Thermal Stress is Unaffected by Thin Contact Layers

Metal halide perovskite photovoltaics have emerged as a high efficiency, low-cost alternative that can potentially rival or enhance conventional silicon technology. Despite exceptional initial power conversion efficiencies, achieving compliance with international standards and widespread adoption requires further enhancements to their operational stability. Notably, addressing mechanical strain and stress in brittle perovskites has emerged as a pivotal approach to mitigate chemical degradation and improve reliability during thermal cycling. Here, in this study, a popularized strain engineering strategy is investigated in which a high coefficient of thermal expansion (CTE) hole transport layer (i.e., PDCBT) is cast onto inorganic perovskite (CsPbI 2 Br) at 100 °C. Contrary to previously published results, the X-ray diffraction (XRD):Sin 2 ψ and substrate curvature measurement techniques show that the hole transport layer has no discernible impact on perovskite strain. The accuracy of the XRD:Sin 2 ψ method for measuring strain is highlighted in contrast to an analysis based on shifts of single XRD peaks which can be influenced by multiple artifacts. The findings in this study are in accordance with mechanics theory: thin layers are unable to induce significant strain changes in perovskite thin films as the force they apply is negligible compared to that applied by a thick and stiff substrate.

14 SOLAR ENERGY↗
DOE OSTI2021

Conduction via surface states in antiferromagnetic Mott-insulating Ni S 2 single crystals

Pyrite structure transition-metal disulfides exhibit diverse ground states vs d-band filling, spanning diamagnetic semiconducting, ferromagnetic metallic, antiferromagnetic Mott insulating, and superconducting in FeS 2 , CoS 2 , NiS 2 , and CuS 2 . NiS is particularly interesting and poorly understood as its Mott insulating behavior is accompanied by complex antiferromagnetic ordering below ~38 K and perplexing weak ferromagnetism below ~30 K. Temperature-, pressure-, and composition-dependent insulator-metal transitions also occur, particularly in bandwidth-controlled NiS 2–x Se x , hole-doped Ni 1–x Co x S 2 , etc. Here, we use high-quality chemical-vapor-transport-grown NiS 2 single crystals characterized by x-ray diffraction, energy-dispersive x-ray spectroscopy, magnetometry, and extensive transport and magnetotransport measurements, to generate new insight into this system. In particular, resistivity, magnetoresistance, and Hall effect analyses vs temperature, thickness, and surface preparation, provide unequivocal evidence of surface conduction, where the more conductive surface shunts essentially all current at low temperatures. The surface transport changes from two dimensional and insulating to three dimensional and metallic as the surface preparation is varied (also displaying intriguing sensitivity to magnetic ordering), significantly clarifying literature ambiguities with respect to the electronic ground state. These results have immediate implications. First, the temperature-, pressure-, and composition-dependent insulator-metal transitions deduced in the extensive prior work on NiS 2-x Se x , Ni 1–x Co x S 2 , etc., must clearly be reexamined in light of rife metallic surface conduction, not previously taken into account. Second, NiS 2 now joins FeS 2 and CoS 2 as systems in which bulk and surface electronic behaviors are strikingly different, suggesting that metallic surface states could be a universal feature of pyrite structure transition-metal disulfides.

36 MATERIALS SCIENCE↗