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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Atomic-scale Mechanisms of Enhanced Electrochemical Properties of Mo-doped Co-free Layered Oxide Cathodes for Lithium-Ion Batteries

Cobalt-free layered oxides with high specific capacity and low cost have emerged as promising candidates for next-generation cathodes for lithium-ion batteries. However, implementation of these materials has been hindered by their low rate capability, structural instability, and rapid capacity decay during cycling. Recent studies have shown that introducing cation dopants into layered oxides can strongly improve their electrochemical properties, but the underlying mechanisms remain elusive due to a lack of information at the atomic scale. In this work, we use a combination of atomic-resolution scanning transmission electron microscopy and first principle calculations to reveal the microscopic origin of enhanced electrochemical properties in LiNi0.5Mn0.5O2 doped with ~1 at % Mo. These results indicate that the Mo dopant hinders Li+/Ni2+ cation mixing and suppresses detrimental phase transformations near the particle surface and at grain boundaries, which enhances the cathode’s reversible capacity and cycling stability. Overall, This work provides important insights on how cation doping affects the structure and electrochemical properties of layered oxide cathodes.

Li, Linze↗
DOE OSTI2013

Cyclus fuel cycle simulation capabilities with the CYDER disposal system model

An algorithm and supporting database for rapid thermal repository loading calculation was implemented in CYDER. This algorithm employs a Specific Temperature Change (STC) method and has resulted from combining detailed spent nuclear fuel composition data with a detailed thermal repository performance analysis tool from Lawrence Livermore National Laboratory (LLNL), Argonne National Laboratory (ANL), and the Used Fuel Disposition (UFD) campaign. By abstraction of and benchmarking against these detailed thermal models, CYDER captures the dominant physics of thermal phenomena affecting repository capacity in various geologic media and as a function of spent fuel composition. Abstraction based on detailed computational thermal repository performance calculations with the LLNL semi-analytic model has resulted in implementation of the STC estimation algorithm and a supporting reference dataset. This method is capable of rapid estimation of temperature increase near emplacement tunnels as a function of waste composition, limiting radius, waste package spacing, near field thermal conductivity and near field thermal diffusivity. The sensitivity analyses and validation efforts conducted in this work demonstrate the capability of the CYDER tool to provide repository capacity and performance metrics in the context of dynamic fuel cycle.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Distributed PV Hosting Capacity Evaluation Considering Equitable PV Accommodation

Distributed photovoltaic (DPV) hosting capacity is widely used by distribution system operators to evaluate how much DPV the distribution networks can accommodate without violating operational constraints. If the proliferation of DPV deployment is appropriately managed, it offers an excellent opportunity to mitigate the energy inequity issue in electric grids. Hosting capacity improvement plans that neglect energy equity can exacerbate unequal DPV access. To consider energy equity in distribution network planning to enhance DPV accommodation, hosting capacity evaluations should be improved to consider equity constraints endogenously. This paper proposes a DPV hosting capacity evaluation method that considers equitable DPV access among sub-regions of a distribution feeder partitioned by socioeconomic indicators, such as income level. The results demonstrate that considering equity in DPV hosting capacity evaluations can provide a valuable reference in the equitable energy transition. This work provides guidance for future distribution network upgrade planning for equitable DPV deployment.

distributed PV↗
DOE OSTI2023

Distributed PV Hosting Capacity Evaluation Considering Equitable PV Accommodation: Preprint

In distribution systems, distributed photovoltaic (DPV) hosting capacity is widely used by system operators to evaluate how much DPV the distribution networks can accommodate without violating operational constraints. With the proliferation of DPV deployment, if managed properly, it offers a great opportunity to mitigate the persistent energy inequity issue in electric grid. Otherwise, energy inequity can be exacerbated with unequal DPV access when hosting capacity improvement plans ignore the equity factor. To consider energy equity in distribution network planning for enhancing DPV accommodation, the hosting capacity evaluation should be improved to consider equity constraints endogenously. In this paper, a DPV hosting capacity evaluation method is proposed considering equitable DPV access among sub-regions of a distribution feeder partitioned by social-economic indicators such as the income levels. The results demonstrate that considering equity in DPV hosting capacity evaluation can provide valuable reference in the equitable energy transition. This work provides a valuable guidance for future distribution network upgrade planning for equitable DPV deployment.

distributed PV↗
DOE OSTI2022

Towards Enhancing Coding Productivity for GPU Programming Using Static Graphs

The main contribution of this work is to increase the coding productivity of GPU programming by using the concept of Static Graphs. GPU capabilities have been increasing significantly in terms of performance and memory capacity. However, there are still some problems in terms of scalability and limitations to the amount of work that a GPU can perform at a time. To minimize the overhead associated with the launch of GPU kernels, as well as to maximize the use of GPU capacity, we have combined the new CUDA Graph API with the CUDA programming model (including CUDA math libraries) and the OpenACC programming model. We use as test cases two different, well-known and widely used problems in HPC and AI: the Conjugate Gradient method and the Particle Swarm Optimization. In the first test case (Conjugate Gradient) we focus on the integration of Static Graphs with CUDA. In this case, we are able to significantly outperform the NVIDIA reference code, reaching an acceleration of up to 11x thanks to a better implementation, which can benefit from the new CUDA Graph capabilities. In the second test case (Particle Swarm Optimization), we complement the OpenACC functionality with the use of CUDA Graph, achieving again accelerations of up to one order of magnitude, with average speedups ranging from 2x to 4x, and performance very close to a reference and optimized CUDA code. Our main target is to achieve a higher coding productivity model for GPU programming by using Static Graphs, which provides, in a very transparent way, a better exploitation of the GPU capacity. The combination of using Static Graphs with two of the current most important GPU programming models (CUDA and OpenACC) is able to reduce considerably the execution time w.r.t. the use of CUDA and OpenACC only, achieving accelerations of up to more than one order of magnitude. Finally, we propose an interface to incorporate the concept of Static Graphs into the OpenACC Specifications.

58 GEOSCIENCES↗
DOE OSTI2019

Investigation of an irreversible NOx storage degradation Mode on a Pd/BEA passive NOx adsorber

Passive NOx adsorbers (PNAs) are a proposed solution for cold start NOx emissions, via low temperature NOx trapping and subsequent release at a temperature where downstream NOx reduction catalysts are active. Pd/ zeolites have been reported to have significant NOx storage capacities. However, their real exhaust compatibility has not been completely evaluated. In this work, Pd/BEA was used to study the mechanism of an observed PNA degradation. NO adsorption, NO and CO co-adsorption and temperature programmed desorption/oxidation were performed on a series of differently aged Pd/BEA catalysts to evaluate the NOx storage capacity and desorption temperature. Here, an irreversible NOx storage degradation mode caused by low temperature CO exposure was observed. H 2 temperature programmed reduction results indicate this irreversible degradation can be attributed to the loss of Pd 2+ . Additionally, STEM images revealed Pd particle migration/agglomeration after hydrothermal aging and CO/H 2 exposure. Larger particles, formed during CO exposure, lead to the irreversible degradation.

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

The Role of Catholyte Modulation in Suppressing the Initial Capacity Fade of Zinc Electrolytic Manganese Dioxide Coin Cells

Despite its potential for zinc–manganese oxide batteries, electrolytic manganese dioxide (EMD) can experience capacity fade due to a deficiency in the Mn 2+ supply at the cathode electrolyte interphase (CEI) from side reactions, even in the presence of an electrolyte additive. In this work, electrolyte loading modulation at the cathode electrolyte interface (CEI) was correlated with Zn∥EMD cell capacity retention and cycling performance, as a proposed measure to curb the initial capacity fade observed in EMD. Initial galvanostatic charge/discharge cycling, with varied electrolyte loading, revealed severe capacity fade (from ~188 to 10 mAh g –1 for the highest loading of 200 μL) within the first 15 cycles. Such a decrease in cell capacity is correlated with the formation of a Mn 4+ deposit on the current collector and consequently, the Mn 2+ depletion at CEI, as was supported by elemental and Raman analyses. Interestingly, confinement of the electrolyte to the CEI at a lower (≤15 μL) electrolyte loading mitigated Mn 4+ side-deposition, maintaining the cell capacity at >80% over the first 15 cycles. Interfacial Mn supply/depletion could be monitored via voltammetric analysis based on changes of the Zn 2+ insertionreduction peak. Additional galvanostatic experiments corroborated the voltammetric interpretation and the proposed degradation pathway in the studied cell conditions. The outcomes of this work provide practical insight into coin-cell design and configuration strategies for developing Zn∥EMD batteries.

25 ENERGY STORAGE↗
DOE OSTI2016

Capacity value assessments of wind power

This article describes some of the recent research into the capacity value of wind power. With the worldwide increase in wind power during the past several years, there is increasing interest and significance regarding its capacity value because this has a direct influence on the amount of other (nonwind) capacity that is needed. We build on previous reviews from IEEE and IEA W ind T ask 25 a and examine recent work that evaluates the impact of multiple‐year data sets and the impact of interconnected systems on resource adequacy. We also provide examples that explore the use of alternative reliability metrics for wind capacity value calculations. We show how multiple‐year data sets significantly increase the robustness of results compared to single‐year assessments. Assumptions regarding the transmission interconnections play a significant role. To date, results regarding which reliability metric to use for probabilistic capacity valuation show little sensitivity to the metric. WIREs Energy Environ 2017, 6:e226. doi: 10.1002/wene.226 This article is categorized under: Wind Power > Economics and Policy Wind Power > Systems and Infrastructure Energy Infrastructure > Economics and Policy

Milligan, Michael↗
DOE OSTI2026

Sodium-Ion Battery Cathode with Dominating Copper and Oxygen Redox Chemistry

Sodium-ion batteries offer low-cost energy storage solutions for the grid and electric vehicles, leveraging the established "rocking-chair" Li-ion design and the natural abundance of sodium. However, SIBs face challenges such as relatively lower voltage and capacity than lithium-ion batteries, as well as dependence on nickel resources. Here, in this work, a new nickel-free cathode material, Na 0.75 Li 0.08 Cu 0.25 Mn 0.66 O 2 , was designed and synthesized. This material has a capacity of ~125 mAh/g and an average discharge voltage of 3.5 V. Notably, more than one-third of the capacity arises from lithium substitution of Cu (~8 mol.%) and high voltage activation to 4.6 V. Multimodal synchrotron x-ray characterization combining spectroscopy, microscopy, and scattering reveal the capacity is primarily from the redox of copper and oxygen, with a minor contribution from the manganese redox. Lithium substitution alters the phase transition mechanism from a two-phase transition in P3-Na 2/3 Cu 1/3 Mn 2/3 O 2 to a solid-solution in Na 0.75 Li 0.08 Cu 0.25 Mn 0.66 O 2 , enhancing the reversibility of this material.

25 ENERGY STORAGE↗
DOE OSTI2023

Revolutionizing Lithium Storage Capabilities in TiO 2 by Expanding the Redox Range

TiO 2 is a widely recognized intercalation anode material for lithium-ion batteries (LIBs), yet its practical capacity is kinetically constrained due to sluggish lithium-ion diffusion, leading to a lithiation number of less than 1.0 Li + (336 mAh g -1 ). Here, the growth of TiO 2 crystallites is restrained by integrating Si into the TiO 2 framework, thereby enhancing the charge transfer and creating additional active sites potentially residing at grain boundaries for Li + storage. This strategy is corroborated by the expanded redox range of Ti, as thoroughly demonstrated via synchrotron radiation-based X-ray spectroscopy and Cs-corrected electron microscopy. Consequently, when deployed for lithium storage, the tailored material achieves an extraordinarily high reversible capacity of 559 mAh g -1 , 116% of the theoretical maximum of 483 mAh g -1 calculated based on all active species, while simultaneously retaining superior rate capability and robust cycling stability. Further, this work offers fresh perspectives on the revitalization of traditional electrode materials to achieve enhanced capacities.

25 ENERGY STORAGE↗
NASA NTRS1991

Effect of Polymer Electrode Morphology on Performance of a Lithium/Polypyrrole Battery

A variety of conducting polymer batteries were described in the recent literature. In this work, a Li/Polypyrrole secondary battery is described. The effect of controlling the morphology of the polymer on enhancement of counterion diffusion in the polymer phase is explored. A method of preparing conducting polymers was developed which yields high surface area per unit volume of electrode material. A porous membrane is used as a template in which to electrochemically polymerize pyrrole, then the membrane is dissolved, leaving the polymer in a fibrillar form. Conventionally, the polymer is electrochemically polymerized as a dense polymer film on a smooth Pt disk electrode. Previous work has shown that when the polymer is electrochemically polymerized in fribrillar form, charge transport rates are faster and charge capacities are greater than for dense, conventionally grown films containing the same amount of polymer. The purpose is to expand previous work by further investigating the possibilities of the optimization of transport rates in polypyrrole films by controlling the morphology of the films. The utility of fibrillar polypyrrole as a cathode material in a lithium/polymer secondary battery is then assessed. The performance of the fibrillar battery is compared to the performance of an analogous battery which employed a conventionally grown polypyrrole film. The study includes a comparison of cyclic voltammetry, shape of charge/discharge curves, discharge time and voltage, cycle life, coulombic efficiencies, charge capacities, energy densities, and energy efficiencies.

Nicholson, Marjorie Anne↗
DOE OSTI2021

Steric Effect Tuned Ion Solvation Enabling Stable Cycling of High-Voltage Lithium Metal Battery

1,2-Dimethoxyethane (DME) is a common electrolyte solvent for lithium metal batteries. Various DME-based electrolyte designs have improved long-term cyclability of high-voltage full cells. However, insufficient Coulombic efficiency at the Li anode and poor high-voltage stability remain a challenge for DME electrolytes. Here, we report a molecular design principle that utilizes a steric hindrance effect to tune the solvation structures of Li + ions. In this work, we hypothesized that by substituting the methoxy groups on DME with larger-sized ethoxy groups, the resulting 1,2-diethoxyethane (DEE) should have a weaker solvation ability and consequently more anion-rich inner solvation shells, both of which enhance interfacial stability at the cathode and anode. Experimental and computational evidence indicates such steric-effect-based design leads to an appreciable improvement in electrochemical stability of lithium bis(fluorosulfonyl)imide (LiFSI)/DEE electrolytes. Under stringent full-cell conditions of 4.8 mAh cm –2 NMC811, 50 μm thin Li, and high cutoff voltage at 4.4 V, 4 M LiFSI/DEE enabled 182 cycles until 80% capacity retention while 4 M LiFSI/DME only achieved 94 cycles. This work points out a promising path toward the molecular design of non-fluorinated ether-based electrolyte solvents for practical high-voltage Li metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Integrated Design of a Robust System for Inertial Fusion Energy

For inertial fusion energy (IFE) to be successful, designs need to work robustly including both target physics and engineering considerations. For a power plant to be reliable and have a high operating capacity factor, the integrated design of the target, driver, target fabrication, target injection system, and chamber all need to work together in way that is robust and repeatable to expected variations. One of the lesson’s learned from our experience at NIF is that designs that are sensitive have not performed as expected – even in single shot mode. The lesson’s learned from NIF should be folded into creating integrated designs for IFE and for evaluating the tradeoffs between the different parts of the IFE system. To do so, we propose using the NIF 1.3 MJ yield shot/design (N210808) as a starting point of a study of the feasibility of indirect drive designs for IFE. If the hohlraum inefficiency precludes indirect drive, the study would include direct drive or fast ignition versions of this design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

First-principles-derived transport properties of Molten chloride salts

Molten salts have many applications ranging from a heat transfer medium in both generation IV nuclear reactor designs and the solar industry to thermal storage systems. While molten salts show promising properties for these applications, there still exists a knowledge gap for the transport properties of molten salts at elevated temperatures. This work uses ab initio Molecular Dynamics to investigate the transport properties of KCl, LiCl, KCl-LiCl eutectic, NaCl, MgCl 2 , and NaCl-MgCl 2 eutectic molten salt systems. Further, the properties presented here are the diffusion coefficient, viscosity, and isochoric heat capacity. These properties are compared to experimental data where available and other computational work in cases where no experimental data is available. This is the first work to explore timescales over 100 ps via AIMD for the determination of transport properties in molten salts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Enabling Structure/Interface Regulation for High Performance Ni-Rich Cathodes

Here, further commercialization of Ni-rich layered cathodes is hindered by severe structure/interface degradation and kinetic hindrance that occur during electrochemical operation, which leads to safety risks and reduced range in electric vehicles (EVs). Herein, by selecting elements with different solubility properties, a multifunctional strategy that synchronously fabricates perovskite-type SrZrO 3 coating and Sr/Zr co-doping is employed to strengthen the structure/interface stability and the Li + transport mobility of LiNi 0.85 Co 0.10 Mn 0.05 O 2 (NCM). Perovskite-type SrZrO 3 protective layers formed on the particle surface can substantially mitigate the unexpected interfacial side reactions and surface phase transitions. In addition, a robust crystal framework is constructed by optimizing local O coordination through the introduction of strong Zr-O bonds. Notably, Li + diffusion kinetics is effectively improved due to expanded cell parameters and O-Li-O slab spacing with the incorporation of large-diameter Sr pillar ions, as revealed by X-ray diffraction. As a result, the Sr/Zr-modified NCM achieves a remarkable capacity retention of 99.4% after 200 cycles at 1 C, and a high rate capacity of 168.9 mAh g -1 at 10 C. This work opens new avenues to develop high-performance NCM cathodes with high energy and high power for EVs with long calendar life.

25 ENERGY STORAGE↗
DOE OSTI2016

Mesoporous MoS 2 as a Transition Metal Dichalcogenide Exhibiting Pseudocapacitive Li and Na-Ion Charge Storage

The ion insertion properties of MoS 2 continue to be of widespread interest for energy storage. While much of the current work on MoS 2 has been focused on the high capacity four-electron reduction reaction, this process is prone to poor reversibility. Traditional ion intercalation reactions are highlighted and it is demonstrated that ordered mesoporous thin films of MoS 2 can be utilized as a pseudocapacitive energy storage material with a specific capacity of 173 mAh g -1 for Li-ions and 118 mAh g -1 for Na-ions at 1 mV s -1 . Utilizing synchrotron grazing incidence X-ray diffraction techniques, fast electrochemical kinetics are correlated with the ordered porous structure and with an iso-oriented crystal structure. When Li-ions are utilized, the material can be charged and discharged in 20 seconds while still achieving a specific capacity of 140 mAh g -1 . Moreover, the nanoscale architecture of mesoporous MoS2 retains this level of lithium capacity for 10 000 cycles. A detailed electrochemical kinetic analysis indicates that energy storage for both ions in MoS 2 is due to a pseudocapacitive mechanism.

25 ENERGY STORAGE↗
DOE OSTI2025

Uncontrolled Learning: Codesign of Neuromorphic Hardware Topology for Neuromorphic Algorithms

Neuromorphic computing has the potential to revolutionize future technologies and our understanding of intelligence, yet it remains challenging to realize in practice. The learning-from-mistakes algorithm, inspired by the brain's simple learning rules of inhibition and pruning, is one of the few brain-like training methods. This algorithm is implemented in neuromorphic memristive hardware through a codesign process that evaluates essential hardware trade-offs. While the algorithm effectively trains small networks as binary classifiers and perceptrons, performance declines significantly with increasing network size unless the hardware is tailored to the algorithm. This work investigates the trade-offs between depth, controllability, and capacity—the number of learnable patterns—in neuromorphic hardware. This highlights the importance of topology and governing equations, providing theoretical tools to evaluate a device's computational capacity based on its measurements and circuit structure. The findings show that breaking neural network symmetry enhances both controllability and capacity. Additionally, by pruning the circuit, neuromorphic algorithms in all-memristive circuits can utilize stochastic resources to create local contrasts in network weights. Through combined experimental and simulation efforts, the parameters are identified that enable networks to exhibit emergent intelligence from simple rules, advancing the potential of neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗