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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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DOE OSTI2025

Ion Transport in Concentrated Crosslinked Solid Polymer Electrolytes

Crosslinking polymers is a common approach to create mechanically stable solid materials such as polymer electrolytes for lithium batteries. In conventional liquid electrolytes, the solvent molecules move freely to accommodate the field-induced motion of ions. However, in crosslinked polymer electrolytes, the rearrangement of polymer segments is constrained by the deformation limits of the network. Herein, we develop a new transport model that accounts for both the formation of concentration gradients and the elasticity of the electrolyte. The elasticity is incorporated by adding an additional term related to the entropy of crosslinked strands to the electrochemical potential of the salt. The resulting Crosslink Model contains two adjustable parameters: $\mathcal{N}$, the average number of monomers in a strand, and λ crit , the maximum strain the network can sustain. These solid-like constraints produce singularities in the governing transport equations, fundamentally altering the concentration profiles. Plateaus in salt concentrations emerge near the electrodes, and network elasticity introduces a strain overpotential. When compared to a Baseline Model ($\mathcal{N}$ → ∞, equivalent to concentrated solution theory), which predicts steepest gradients near the electrodes, both models yield similar current–voltage relationships. Model predictions are compared to electrochemical data for a poly(ethylene oxide)-based crosslinked polymer electrolyte.

Patel, Vivaan [University of California, Berkeley,↗
DOE OSTI2014

Insights into the crystal chemistry of Earth materials rendered by electron density distributions: Pauling's rules revisited

Pauling's first two rules are examined in terms of the accumulation of the electron density between bonded pairs of atoms for a relatively large number of oxide and silicate crystals and siloxane molecules. The distribution of the electron density shows that the radius of the oxygen atom is not fixed, but that it actually decreases systematically from ~1.40 Å to ~ 0.65 Å as the polarizing power and the electronegativity of the bonded metal atoms increase and the distribution of the O atom is progressively polarized and contracted along the bond vectors by the impact of the bonded interactions. The contractions result in an aspherical oxygen atom that displays as many different bonded “radii” as it has bonded interactions. The bonded radii for the metal atoms match the Shannon and Prewitt ionic radii for the more electropositive atoms like potassium and sodium, but they are systematically larger for the more electronegative atoms like aluminum, silicon and phosphorous. Pauling's first rule is based on the assumption that the radius of the oxide anion is fixed and that the radii of the cations are such that radius sum of the spherical oxide anion and a cation necessarily equals the separation between the cation-anion bonded pair with the coordination number of the cation being determined by the ratio of the radii of the cation and anion. In the case of the bonded radii, the sum of the bonded radii for the metal atoms and the oxide anion necessarily equals the bond lengths by virtue of the way that the bonded radii were determined in the partitioning of the electron density along the bond path into metal and O atom parts. But, the radius ratio for the O and M atoms is an unsatisfactory rule for determining the coordination number of the metal atom inasmuch as a bonded O atom is not, in general, spherical, and its size varies substantially along its bonded directions. But by counting the number of bond paths that radiate from a bonded atom, the coordination number of the atom is determined uniquely independent of the asphericity and sizes of the atom. A power law connection established between the bond lengths and bond strengths for crystals and molecules is mirrored by a comparable power law connection between bond length and the accumulation of the electron density between bonded pairs of atoms, a connection that is consistent with Pauling's electroneutrality postulate that the charges of the atoms in an oxide are negligibly small. The connection indicates that a one-to-one correspondence exists between the accumulation between a pair of bonded atoms and the Pauling bond strength for M-O bonded interaction for all atoms of the periodic table. The connection provides a common basis for understanding the success of the manifold applications that have been made with the bond valence theory model together with the modeling of crystal structures, chemical zoning, leaching and cation transport in batteries and the like. We believe that the wide spread applications of the model in mineralogy and material science owes much of its success to the direct connection between bond strength and the quantum mechanical observable, the electron density distribution. Comparable power law expressions established for the bonded interactions for both crystals and molecules support Pauling's assertion that his second rule has significance for molecules as well as for crystals. A simple expression is found that provides a one to one connection between the accumulation of the electron density between bonded M and O atoms and the Pauling bond strength for all M atoms of the periodic table with ~ 95 % of the variation of the bond strength being explained in terms of a linear dependence on the accumulated electron density. Compelling evidence is presented that supports the argument that the Si-O bonded interactions for tiny siloxane molecules and silicate crystals are chemically equivalent.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2012

Vehicle Technologies Program Government Performance and Results Act (GPRA) Report for Fiscal Year 2012

The U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy has defined milestones for its Vehicle Technologies Program (VTP). This report provides estimates of the benefits that would accrue from achieving these milestones relative to a base case that represents a future in which there is no VTP-supported vehicle technology development. Improvements in the fuel economy and reductions in the cost of light- and heavy-duty vehicles were estimated by using Argonne National Laboratory's Autonomie powertrain simulation software and doing some additional analysis. Argonne also estimated the fraction of the fuel economy improvements that were attributable to VTP-supported development in four "subsystem" technology areas: batteries and electric drives, advanced combustion engines, fuels and lubricants, and materials (i.e., reducing vehicle mass, called "lightweighting"). Oak Ridge National Laboratory's MA 3 T (Market Acceptance of Advanced Automotive Technologies) tool was used to project the market penetration of light-duty vehicles, and TA Engineering's TRUCK tool was used to project the penetrations of medium- and heavy-duty trucks. Argonne's VISION transportation energy accounting model was used to estimate total fuel savings, reductions in primary energy consumption, and reductions in greenhouse gas emissions that would result from achieving VTP milestones. These projections indicate that by 2030, the on-road fuel economy of both light- and heavy-duty vehicles would improve by more than 20%, and that this positive impact would be accompanied by a reduction in oil consumption of nearly 2 million barrels per day and a reduction in greenhouse gas emissions of more than 300 million metric tons of CO 2 equivalent per year. These benefits would have a significant economic value in the U.S. transportation sector and reduce its dependency on oil and its vulnerability to oil price shocks.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Power System Options Evaluated for the Radiation and Technology Demonstration Mission

The Radiation and Technology Demonstration (RTD) Mission is under joint study by three NASA Centers: the NASA Johnson Space Center, the NASA Goddard Space Flight Center, and the NASA Glenn Research Center at Lewis Field. This Earth-orbiting mission, which may launch on a space shuttle in the first half of the next decade, has the primary objective of demonstrating high-power electric thruster technologies. Secondary objectives include better characterization of Earth's Van Allen trapped-radiation belts, measurement of the effectiveness of the radiation shielding for human protection, measurement of radiation effects on advanced solar cells, and demonstration of radiation-tolerant microelectronics. During the mission, which may continue up to 1 year, the 2000-kg RTD spacecraft will first spiral outward from the shuttle-deployed, medium-inclination, low Earth orbit. By the phased operation of a 10-kW Hall thruster and a 10-kW Variable Specific Impulse Magneto-Plasma Rocket, the RTD spacecraft will reach a low-inclination Earth orbit with a radius greater than five Earth radii. This will be followed by an inward spiraling orbit phase when the spacecraft deploys 8 to 12 microsatellites to map the Van Allen belts. The mission will conclude in low Earth orbit with the possible retrieval of the spacecraft by the space shuttle. A conceptual RTD spacecraft design showing two photovoltaic (PV) array wings, the Hall thruster with propellant tanks, and stowed microsatellites is presented. Early power system studies assessed five different PV array design options coupled with a 120-Vdc power management and distribution system (PMAD) and secondary lithium battery energy storage. Array options include (1) state-of-the-art 10-percent efficient three-junction amorphous SiGe thin-film cells on thin polymer panels deployed with an inflatable (or articulated) truss, (2) SCARLET array panels, (3) commercial state-of-the-art, planar PV array rigid panels with 25-percent efficient, three-junction GaInP2/GaAs/Ge solar cells, (4) rigid panels with 25-percent efficient, three-junction GaInP2/GaAs/Ge solar cells, in a 2 -concentrator trough configuration, and (5) thin polymer panels with 25-percent efficient, three-junction GaInP2/GaAs/Ge solar cells deployed with an inflatable (or articulated) truss. To assess the relative merits of these PV array design options, the study group developed a dedicated Fortran code to predict power system performance and estimate system mass. This code also modeled Earth orbital environments important for accurately predicting PV array performance. The most important environmental effect, solar cell radiation degradation, was calculated from electron-proton fluence input from the industry standard AE8/AP8 trapped radiation models and the concept of damage equivalence. Power systems were sized to provide 10 kW of thruster power and approximately 1 kW of spacecraft power at end of life. Of the five PV array design options, the option 1 (thin-film cells) power system was the most massive 590 kg, whereas the option 4 (trough concentrator) power system was the lightest 260 kg. Arguably, the lowest cost would come from the option 3 (commercial array panels) power system with an acceptable, albeit greater, system mass of 320 kg. Predicted power system performance during the spiral-out mission phase is shown the preceding graph for the option 5 (flexible-panel) array. From the results, the radiation-induced power loss over time is evident as the spacecraft slowly spirals outward through the trapped proton belt. The importance of the spiral trip time is also evident in the two curves representing 74-day and 182-day spiral-out periods. The longer spiral time introduces a beginning-of-life power oversizing penalty greater than 1 kW. Future studies will analyze power system performance and mass with a 50-Vdc power management and distribution architecture favorable to the VASIMR thruster and longer missions.

Kerslake, Thomas W.↗
DOE OSTI2022

Amorphization of Pseudocapacitive T−Nb 2 O 5 Accelerates Lithium Diffusivity as Revealed Using Tunable Isomorphic Architectures

Abstract Intercalation pseudocapacitance can combine capacitor‐like power densities with battery‐like energy densities. Such surface‐limited behavior requires rapid diffusion where amorphization can increase solid‐state diffusivity. Here intercalation pseudocapacitive materials with tailored extents of amorphization in T‐Nb 2 O 5 are first reported. Amorphization was characterized with WAXS, XPS, XAFS, and EPR which suggested a peroxide‐rich (O 2 2− ) surface that was consistent with DFT predictions. A series of tunable isomorphic architectures enabled comparisons while independently varying transport parameters. Through process of elimination, solid‐state lithium diffusion was identified as the dominant diffusive‐constraint dictating the maximum voltage sweep rate for surface‐limited kinetics ( v SLT ), termed the Surface‐Limited Threshold (SLT). The v SLT increased with amorphization however stable cycling required crystalline T‐Nb 2 O 5 . A current‐response model using series‐impedances well‐matched these observations. This perspective revealed that amorphization of T‐Nb 2 O 5 enhanced solid‐state diffusion by 12.2 % and increased surface‐limitations by 17.0 % (stable samples). This approach enabled retaining 95 % lithiation capacity at ∼800 mV s −1 (1,600 C‐rate equivalent).

25 ENERGY STORAGE↗
DOE OSTI2021

Energy consumption and charging load profiles from long-haul truck electrification in the United States

Abstract The urgent need to decarbonize the transportation sector combined with falling battery prices has spurred industry and policy interest in long-haul truck electrification. The charging behavior and resulting loads from electrified long-haul freight trucks are crucial for the smooth operation of the electric grid and have far-reaching environmental impacts (e.g., greenhouse gas and other air pollutant emissions). However, the aggregate energy impact of a fleetwide shift to electrified long-haul freight trucking has not been explored. This study combines electric truck design scenarios, bottom-up truck weight modeling, vehicle energy modeling, large-scale truck traffic data, and simulation of likely operation and charging behaviors to estimate end-use energy consumption and location-specific hourly charging loads for a national fleet of long-haul electric trucks. Relative to a fleet of future diesel trucks, electrification would reduce direct end-use energy consumption by 0.9 × 10 18 J (0.9 quadrillion BTU), but electrification might increase life cycle energy consumption depending on the electricity source. The electricity required to charge long-haul electric trucks is equivalent to five percent of annual electricity consumption in the United States (US). The simulated truck charging loads peak during the day across the US grid regions, but the charging peaks’ exact timing is sensitive to when trucks are dispatched for operation. The load shapes suggest that electric trucks’ charging loads can coincide with peaks in solar power generation, and planning could enable on- or off-site integration between truck charging stations and renewable electricity generation.

Tong, Fan (ORCID:0000000346613956)↗
DOE OSTI2015

Asymmetry in Time Evolution of Magnetization in Magnetic Nanostructures

Strong interest in nanomagnetism stems from the promise of high storage densities of information through control of ever smaller and smaller ensembles of spins. There is a broad consensus that the Landau-Lifshitz-Gilbert equation reliably describes the magnetization dynamics on classical phenomenological level. On the other hand, it is not so evident that the magnetization dynamics governed by this equation contains built-in asymmetry in the case of broad topology sets of symmetric total energy functional surfaces. The magnetization dynamics in such cases shows preference for one particular state from many energetically equivalent available minima. Here, we demonstrate this behavior on a simple one-spin model which can be treated analytically. Depending on the ferromagnet geometry and material parameters, this asymmetric behavior can be robust enough to survive even at high temperatures opening simplified venues for controlling magnetic states of nanodevices in practical applications. Using micromagnetic simulations we demonstrate the asymmetry in magnetization dynamics in a real system with reduced symmetry such as Pacman-like nanodot. Finally, exploiting the built-in asymmetry in the dynamics could lead to practical methods of preparing desired spin configurations on nanoscale. Introduction

36 MATERIALS SCIENCE↗
DOE OSTI2014

Comparative Study of Hybrid Powertrains on Fuel Saving, Emissions, and Component Energy Loss in HD Trucks

We compared parallel and series hybrid powertrains on fuel economy, component energy loss, and emissions control in Class 8 trucks over both city and highway driving. A comprehensive set of component models describing battery energy, engine fuel efficiency, emissions control, and power demand interactions for heavy duty (HD) hybrids has been integrated with parallel and series hybrid Class 8 trucks in order to identify the technical barriers of these hybrid powertrain technologies. The results show that series hybrid is absolutely negative for fuel economy benefit of long-haul trucks due to an efficiency penalty associated with the dual-step conversions of energy (i.e. mechanical to electric to mechanical). The current parallel hybrid technology combined with 50% auxiliary load reduction could elevate 5-7% fuel economy of long-haul trucks, but a profound improvement of long-haul truck fuel economy requires additional innovative technologies for reducing aerodynamic drag and rolling resistance losses. The simulated emissions control indicates that hybrid trucks reduce more CO and HC emissions than conventional trucks. The simulated results further indicate that the catalyzed DPF played an important role in CO oxidations. Limited NH 3 emissions could be slipped from the Urea SCR, but the average NH 3 emissions are below 20 ppm. Meanwhile our estimations show 1.5-1.9% of equivalent fuel-cost penalty due to urea consumption in the simulated SCR cases.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Design-Point Techno-Economics of Brayton Cycle PTES for Combined Heat and Power

Pumped thermal energy storage (PTES) systems are grid batteries that use heat pumps to create both hot and cold thermal energy stores when there is excess electricity and then use a power cycle to convert the thermal energy into electricity when there is demand for electricity. In normal operation, Joule–Brayton PTES discharges low-grade heat at temperatures useful for thermal energy consumers like district and industrial heating. Furthermore, PTES designs, like conventional combined heat and power (CHP) technology, can be modified to sacrifice some round-trip efficiency (RTE) to increase the temperature of heat rejection. Here, this paper uses design-point performance and cost models that provide a detailed understanding of the efficiency and cost tradeoffs of rejecting heat at various temperatures in ideal-gas Brayton PTES configurations. First, we keep the heat rejection in its nominal location in the PTES system: in the discharge cycle after the low-pressure exit of the recuperator before the cold-storage heat exchanger. Next, we move the heat rejection to the discharge turbine exit. We define design-point metrics that isolate both the cost and performance penalty associated with the hotter heat rejection and attribute it exclusively to the heat economic metrics. Finally, we estimate the performance of electric heater technology to generate heat at equivalent temperatures. We find that the levelized cost of heat (LCOH), including the cost of thermal energy storage (TES) buffering the PTES and heat off-taker, compares favorably versus electric technologies and is less than the cost of natural gas for low temperature scenarios and competitive with the cost of natural gas in some regions of the contiguous U.S. in high temperature scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Design-Point Techno-Economics of Brayton Cycle PTES for Combined Heat and Power

Pumped thermal energy storage (PTES) systems are grid batteries that use heat pumps to create both hot and cold thermal energy stores when there is excess electricity and then use a power cycle to convert the thermal energy into electricity when there is demand for electricity. In normal operation, Joule-Brayton PTES discharges low-grade heat at temperatures useful for thermal energy consumers like district and industrial heating. Furthermore, PTES designs, like conventional combined heat and power (CHP) technology, can be modified to sacrifice some round-trip efficiency RTE to increase the temperature of heat rejection. This paper uses design-point performance and cost models that provide a detailed understanding of the efficiency and cost trade-offs of rejecting heat at various temperatures in ideal-gas Brayton PTES configurations. First, we keep the heat rejection in its nominal location in the PTES system: in the discharge cycle after the low-pressure exit of the recuperator before the cold-storage heat exchanger. Next, we move the heat rejection to the discharge turbine exit. We define design-point metrics that isolate both the cost and performance penalty associated with the hotter heat rejection and attribute it exclusively to the heat economic metrics. Finally, we estimate the performance of electric heater technology to generate heat at equivalent temperatures. We find that the levelized cost of heat, including the cost of thermal energy storage (TES) buffering the PTES and heat off-taker, compares favorable versus electric technologies and is less than the cost of natural gas for low temperature scenarios and competitive with the cost of natural gas in some regions of the contiguous United States in high temperature scenarios.

CHP↗
DOE OSTI2021

The deep-DRT: A deep neural network approach to deconvolve the distribution of relaxation times from multidimensional electrochemical impedance spectroscopy data

Electrochemical impedance spectroscopy (EIS) is an experimental technique ubiquitously used to study electrochemical systems. However, conventional EIS data interpretation through physical and equivalent circuit models is challenging because physical models are problem-specific, and equivalent circuits are often just lumped-element analogs lacking physical meaning. The distribution of relaxation times (DRT) has emerged as a complementary approach to resolve these issues. One drawback of conventional DRT deconvolution is that the EIS data is understood to be (only) a function of frequency (i.e. 1D data) and deconvolved accordingly. This work proposes a novel deconvolution method based on deep neural networks (DNNs), allowing the analysis of multidimensional EIS spectra to bridge data dependency on both frequencies and experimental conditions. Two particularly appealing traits of the deep-DRT method developed in this article are that neither regularization nor specific spacing on the state variables defining the experiment are required. Finally, leveraging DNN to examine complex EIS spectra and their dependence on experimental conditions, this work opens a new research direction in the area of EIS analysis and DRT deconvolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Improving the Field Portability of Neutron and Gamma Counting Techniques

Savannah River National Laboratory (SRNL) puts science to work by developing techniques that better meet customers needs for in-situ measurements. There is high demand for laboratory quality measurements in field situations, improving the cost and speed for first responders and environmental monitoring. This work focused on two improvements (1) reading a signal from a neutron detector using a Raspberry Pi (2) testing the Peak-to-Valley method for determining the depth of a source in soil contamination measurements. A Raspberry Pi is a cheap, compact computer. This affordable, compact computer is able to do simple tasks that a desktop computer is able to do, like spreadsheets, browse the internet, play games and even program a simple robot. Additionally, a Raspberry Pi can run off of a battery, so it could be deployed for long term measurements in adverse conditions like neutron monitors deployed in a shipping port. Using the Raspberry Pi and libraries easily accessible on the internet, a code was written in Python that allows the Pi to keep track of how many times a button is pushed. This work will be used with the future goal of creating low power-budget neutron detectors. 1) Make sure Python was correctly installed on the Raspberry Pi. 2) Write a code that will keep track of how many times a button connected to the Pi is pressed. A code was written to use the Raspberry Pi to count the number of times the button was pushed. Moving forward the Raspberry Pi will be tested with a neutron counter. Ideally, each signal from the neutron pulse will be equivalent of 'push the button' and be counted. In the characterization of a soil contamination area both the location and the depth of the source is important. Attenuation of the source by the soil can make determining its depth challenging, particularly for monoenergetic radionuclides like Cs-137. To address this issue, a method of calculating the 'peak-to-valley' ratio of the gamma count spectra is implemented to help calculate the known depth of the source. 1) Determine the 'peak-to-valley' ratio of a Cs-137 source at different depths. 2) Find an appropriate function to serve as a model for the peak-to-valley ratio as a function of depth. Several Petri dishes, filled with sand, were stacked with one containing a Cs-137 source. The individual Petri dishes allowed for the source to be placed at different depths. A bucket was placed over the sand and source, to keep the detector at a consistent height. A Petri dish containing a Eu-155 source, which acted as an internal calibration standard, was placed on top of the bucket. A NaI detector was place on top of the Eu-155 source and the assembly was surrounded by a tungsten shield. Count times were 20 minutes and the data was analyzed using PeakEasy. Data was recorded for Cs-137 at a series of depths in sand. Both exponential and logarithmic functions provided a reasonable fit to the data. The experimental data showed a decreasing 'peak-to-valley' ratio as the depth was increased. The next steps for this project involves determining the optimum fit function and combining the results from sand to different soil types to get a better representation of the soil found at SRS. Eventually, the peak-to-valley ratio will be used to estimate the depth of contamination in field measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Stochastic 3D reconstruction of cracked polycrystalline NMC particles using 2D SEM data

Li-ion battery performance is strongly influenced by the 3D microstructure of its cathode particles. Cracks within these particles develop during calendaring and cycling, reducing connectivity but increasing reactive surface, making their impact on battery performance complex. Understanding these contradictory effects requires a quantitative link between particle morphology and battery performance. However, informative 3D imaging techniques are time-consuming, costly and rarely available, such that analyses often have to rely on 2D image data. This paper presents a novel stereological approach for generating virtual 3D cathode particles exhibiting crack networks that are statistically equivalent to those observed in 2D sections of experimentally measured particles. Consequently, 2D image data suffices for deriving a full 3D characterization of cracked cathodes particles. Such virtually generated 3D particles could serve as geometry input for spatially resolved electro-chemo-mechanical simulations to enhance our understanding of structure-property relationships of cathodes in Li-ion batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Towards robust autonomous impedance spectroscopy analysis: A calibrated hierarchical Bayesian approach for electrochemical impedance spectroscopy (EIS) inversion

Distribution-based analyses, such as the distribution of relaxation times (DRT) and the distribution of diffusion times (DDT), present model-free alternatives to equivalent circuit modeling for analysis of electrochemical impedance spectroscopy (EIS) data. However, reconstructing such distributions from noisy impedance data is an ill-posed problem that must be solved with specialized inversion algorithms, requiring careful control and tuning. Furthermore, most inversion algorithms developed to date can only solve problems of limited complexity. Herein, we present a new hierarchical Bayesian method for EIS inversion, leveraging efficient algorithms for optimization and Hamiltonian Monte Carlo (HMC) sampling to solve models of arbitrary complexity. We overcome the challenge of ad-hoc parameter tuning by encoding intrinsic characteristics of the DRT and DDT into flexible prior distributions and “pre-calibrating” the model to simulated data. This approach is versatile, highly robust to noise, and provides quantitative estimates of both the error structure of the data and the uncertainty in the recovered distributions. The model is validated with simulated data to demonstrate accurate recovery of the DRT and the DDT. The method also shows promise for simultaneous recovery of multiple distributions, raising the intriguing possibility of semi-autonomous EIS analysis and ad-hoc model construction. Finally, the practical utility of the method is illustrated with experimental data. Throughout, we draw comparisons to several recently published EIS inversion methodologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

SuperLab 2.0 Showcase: Connecting Five Labs to Tackle Grid Complexity and Unlock Unique Grid Asset Potential

SuperLab 2.0 (5-Lab Demo) is a collaborative, national-scale experiment showcasing the coordination of geographically distributed energy assets in real time. The demonstration integrates 25 physical and digital assets, spanning wind, PV, batteries, electrolyzers, DC fast chargers, microgrid controllers, building automation systems, small modular reactor (SMR), control centers, and gas turbines, across five DOE national laboratories-NLR, INL, NETL, LBNL, and SNL. These assets are unified using Energy Sciences Network (ESnet), a low-latency, high-performance U.S. Department of Energy's (DOE) network, and controlled via a centralized energy controller hosted at NLR's ARIES facility. The demonstration validates the ability to stress-test hybrid energy systems under dynamic scenarios to de-risk advanced control strategies for greater resilience and flexibility. SuperLab 2.0 (5-Lab Demo) showcased a major advancement in federated national laboratory collaboration, enabling real-time, cross-laboratory experimentation to coordinate geographically dispersed distributed energy resources (DERs) using various communication protocols and networks. SuperLab 2.0 (5-Lab Demo) built on previous demonstrations conducted between NLR-PNNL and NLR-INL connecting diverse assets including distant protection devices, a SMR simulator, and a high temperature electrolyzer (HTE). Previous demos were based on a single connection between two labs with minimal coordination challenges. The 5-Lab demo with a centralized controller, distributed testbeds across different geographical locations, and use of protocols-based communication represents a scenario closer to real-world grid operations that coordinate resources across a region to meet system needs. This experiment studied how local DER controllers interact with a centralized energy controller during normal and abnormal events to maintain reliability. The SuperLab team across the five labs implemented a notional power system model equivalent of transmission and distribution lines, represented by the data networks interconnecting the labs. Each lab continuously exchanged local parameters (such as P and Q) from its Hardware-In-Loop (CHIL) and Power Hardware-In-Loop (PHIL) assets through centralized energy controller at NLR, enabling real-time interaction and coordination across sites. By leveraging ESnet as the communication backbone, the team successfully operated the distributed assets as a unified power system, with each bus represented by a different laboratory. This setup mirrors how assets interact in real-world power systems across dispersed locations with various protocols and latencies. At each lab site, assets were operated using their own local controllers which were coordinated through an overarching operation and control layer of centralized energy controller, equivalent to how an energy management system (EMS) orchestrates assets across a regional or national grid. SuperLab's federated connectivity utilized a Digital Real-Time Simulators (DRTS)-type gateway to connect Controller Hardware-In-Loop (CHIL) and PHIL assets between labs. To enable this federated connection through ESnet, a deterministic network was established where latency variations were consistent. This consistency allowed the development of digital filters for the power system assets across CHIL and PHIL interfaces to avoid unstable and unreliable grid conditions. This report provides an overview of the cross-laboratory configuration and offers insights into interconnecting geographically distributed research assets to test them as if they were co-located. This experiment represents a step toward linking nine DOE national laboratories, enabling nation-wide simulations that can address utility-driven challenges with grid resilience, flexibility, and modernization.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Roll-to-Roll Advanced Materials Manufacturing DOE Laboratory Collaboration - FY2018 Final Report

High-value R2R processing is used to support a wide range of products in applications which span many industrial business sectors. The overall R2R process technology can be considered as “mature” as the process methodology and has been in use for decades. This continuous processing technique traditionally involves deposition of material(s) onto moving webs or carriers or other continuous R2R, belt-fed, or conveyor-based processes that enable successive steps to build a final version which serves to support the deposited materials. Current process technologies, which typify “roll to roll”, include tape casting, silk-screen printing, reel-to-reel vacuum deposition/coating and R2R lithography. Products supported by R2R manufacturing include micro-electronics, electro-chromic window films, PVs, fuel cells for energy conversion, battery electrodes for energy storage, and barrier materials. Due to innovation in materials and process equipment, high-quality yet very low-cost multi-layer technologies can be manufactured on a very cost-competitive basis. To move energy-related products from high-cost niche applications to the commercial sector, a means must be available to enable manufacture of these products in a cost-competitive manner that is affordable by the general consumer. Fortunately, products such as fuel cells, thin- and mid-film PVs, batteries, electrochromic and piezoelectric films, water separation membranes, and other energy saving technologies readily lend themselves to manufacture using R2R approaches.Within the DOE EERE AMO, it was recognized that establishment of a program supported at the DOE National Laboratories, along with their immense design of materials and equipment modelling capabilities enabled with use of high-performance computing, could take advantage of available R2R infrastructure to manufacture new technologies. In FY 2016, a R2R Consortium was established and provided with initial “seed” funding to take an approach that was envisioned to be supportable by advanced manufacturing R2R processes. This collaborative approach was designed to foster identification and development of materials and processes related to R2R for clean-energy product development. Using computational and experimental capabilities by acknowledged subject matter experts within the supported National Laboratory system, this collaborative project would leverage the capabilities and expertise at each of four laboratories to further the development of an enabling high-volume cost-competitive platform technology. The collaboration team that is comprised of ORNL, ANL, NREL and LBNL, coordinating with EPB and other selected industry partners, was formed in April 2016 to initially address enhancing battery electrode performance and R2R manufacturing challenges. The research efforts were to predict and measure changes and results in electrode morphology and performance based on process condition changes; to evaluate mixed, active, particle size deposition and drying for novel electrode materials; to model various process condition changes and the resulting morphology and electrode performance; and to develop and validate NDE techniques for in-line measurement of battery electrode material properties. These efforts carried through FY 2017 and completed at the end of FY 2018.The approach was to look at compositions of materials with different particle sizes to make electrode samples using a R2R manufacturing process. The shape, size, and morphology of the materials, the chemistry of the formulation, the nature of slurries, their coating rate, the rate of drying all play a role in determining the final coating architecture, quality, and performance. A commercial cathode material was selected to make a series of cathodes and anodes by single pass, dual pass and slot die methods. Analysis of all the compiled results for this battery electrode development were that the best performing cathodes included: dual-pass electrode with large particles near the foil, mixed small and large particles, and small particles only. Whereas, the best performing anodes were with a mix of small and large graphite particles. An additional core project was added in FY 2017 to conduct studies of fuel cell materials that can be produced using R2R processes. The goal of this project is to explore, understand and optimize material and process parameters to support increased throughput, increased quality, and reduced cost for high volume production of gas-diffusion electrodes (GDEs) for PEMFCs. Project work in FY 2018 were to use a R2R process to fabricate electrodes without ionomer overlayer that can produce the equivalent mass activity as spray-coated electrodes with an ionomer overlayer. Oxygen-limiting current measurements were utilized to optimize oxygen mass transport. Alcohol-rich solvents were investigated, and results were that the alcohol and water ratio can be tuned to control ionomer distribution. Water-rich solvents produce a more dispersed ink which results in better high-current density performance.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Covalent Attachment of Diphosphine Ligands to Glassy Carbon Electrodes via Cu-Catalyzed Alkyne-Azide Cycloaddition. Metallation with Ni(II)

Covalent tethering of PPh2NC6H4C=CH2 ligands (PPh2NC6H4C=CH2 = 1,5-di-(4-ethynylphenyl)-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane) to planar, azide-terminated glassy carbon electrode surfaces has been accomplished using a CuI-catalyzed alkyne-azide cycloaddition (CuAAC) as the coupling reaction, using a BH3?P protection-deprotection strategy. Deprotected, surface-confined ligands were metallated using [NiII(MeCN)6](BF4)2. X-ray photoelectron spectroscopic measurements demonstrate that metallation introduced 1.3 equivalents NiII per diphosphine onto the electrode surface. Exposure of the surface to a second diphosphine ligand, PPh2NPh2, resulted in the removal of Ni from the surface. Protection, coupling, deprotection, and metallation conditions were optimized using solution-phase model systems, with benzyl azide as a model for the azide-terminated carbon surface; these reactions generate a [NiII(diphosphine)2]2+ complex. Acknowledgment. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. The XPS measurements were performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The x-ray crystal structure analysis was carried out by S.L., who was supported by a grant to Wendy J. Shaw from the Early Career Research Program through the U.S. Department of Energy, Office of Science. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

electrocatalysis, surface attachment, XPS↗