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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Artificial cathode electrolyte interphase for improving high voltage cycling stability of thick electrode with Co-free 5 V spinel oxides

Spinel-type cathode LiNi 0.5 Mn 1.5 O 4 (LNMO) has intrigued the transportation industry due to its high operating voltage and total elimination of the expensive cobalt element. However, LNMO cathode with high mass loading (> 3 mAh/cm 2 in areal capacity) has suffered from excessive capacity degradation upon long cycling. Here, a robust Al 2 O 3 surface layer is introduced to the thick LNMO electrode via atomic layer deposition (ALD). The capacity retention in full cells with the graphite anode is improved from 46.3% to 75.3% after 300 cycles with cutoff voltage up to 4.85 V, while enabling average Coulombic efficiency of 99.9% during the cycling. The post-mortem analyses reveal that the Al 2 O 3 surface layer would convert to Al-O-F /Al-F species upon cycling, offering stable interphase to protect the cathode material. Furthermore, these results demonstrate the significance of surface modification enabling high voltage cathode for next-generation LIBs.

25 ENERGY STORAGE↗
DOE OSTI2022

Revisiting the initial irreversible capacity loss of LiNi 0.6 Co 0.2 Mn 0.2 O 2 cathode material batteries

Layered LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) attracts widespread attention primarily due to its potential for high energy density and moderate thermal stability. However, the low initial coulombic efficiency (ICE) of the material limits the maximum utilization of their capacity. The capacity loss in the first cycle occurs under 4.0V and keep almost constant are considered as common characteristics for NCM-based materials. A clear cognition on the initial capacity loss may light the way to improve the practical reversible capacity of NCM622 at 4.0V. Conducting operando X-ray diffraction during galvanostatic charge/discharge cycling at different temperature (25 degrees C, 45 degrees C and 60 degrees C) and different current (0.1C, 0.01C, 1C=120 mA g -1 ) in the voltage range of 2.7-4.0V, we find that only 8% of the measured initial irreversible capacity loss is associated with parasitic reactions that form cathode/electrolyte interface, and that the dominant contributors include the slow Li + diffusion kinetics (similar to 46% contribution) and irreversible O3/H1-3 phase transition (similar to 46% contribution). Finally, this semi-quantitative study provides new insight on initial capacity loss, guiding further targeted modification and fully utilization of NCM622.

25 ENERGY STORAGE↗
DOE OSTI2022

A new mechanism of stabilizing SEI of Si anode driven by crosstalk behavior and its potential for developing high performance Si-based batteries

Stabilizing solid electrolyte interphase (SEI) is a key factor for determining cell performance of Silicon (Si) anode, such as safety, cycle lifetime, and calendar lifetime. Here, we found a new potential for stabilizing SEI of the Si anode, driven by crosstalk with cathode material. Here we investigated the effect of crosstalk on the chemistry of SEI of the Si anode as a function of three different, representative cathode materials: LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC532), LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), and LiFePO 4 (LFP). Specifically, we observed that crosstalk significantly affected the formation and growth mechanism of SEI layer on the Si anodes. Unexpectedly, dissolved Fe ions from the LFP cathode has a positive impact on the chemistry and electrochemical stability of the SEI layer of Si anode compared to the other cathodes, resulting in better electrochemical performance in terms of initial coulombic efficiency and capacity fade.

25 ENERGY STORAGE↗
DOE OSTI2023

A reactive wetting strategy improves lithium metal reversibility

The cycling of lithium metal (Li 0 ) anode is often accompanied by irregular lithium plating/stripping, leading to poor Li 0 reversibility, and posing a grand challenge to constructing reliable Li 0 batteries. Hereby, we report a reactive wetting strategy to enable conformal and highly reversible Li 0 plating/stripping through a lithium-reactive substrate. In this study, the reactive wetting, smooth nucleation, and conformal growth behaviors of Li 0 are visualized through in-situ transmission electron microscopy, ex-situ scanning electron microscope, and in-situ optical microscope characterizations. Based on the reactive wetting substrate, high average Coulombic efficiencies (99.0% at 0.5 mA cm -2 for 400 cycles) are realized for Li 0 anodes. By pre-plating Li 0 into the reactive wetting substrate as anodes and leveraging LiFePO 4 as cathodes, high capacity retention (76.0% after 200 cycles in low N/P ratio conditions) is also achieved in the as-constructed Li 0 full cells. This work establishes a fundamental understanding of reactive wetting dynamics of Li 0 and provides a drop-in solution to improving Li 0 reversibility.

25 ENERGY STORAGE↗
DOE OSTI2026

Cobalt-free and high-rate stable 5V lithium nickel manganese oxide spinel cathodes enabled via surface oxygen vacancies

Spinel LiNi 0.5 Mn 1.5 O 4 offers both the high-rate, low-cost and safety advantages of LiFePO 4 and the high energy density of LiNiₓMnᵧCo₁₋ₓ₋ᵧO₂ and LiNiₓCoᵧAlzO₂ cathodes. However, the large operating voltage of these materials induces electrolyte oxidation, which degrades the interface and drives Mn dissolution. These reactions are further exacerbated at high rates due to temperature rise. In this study, we discover that ammoniacal treatment followed by annealing introduces a high density of oxygen vacancies in the “near-surface region” of LiNi 0.5 Mn 1.5 O 4 particles. These vacancies release electrons changing the oxidation state of Mn and suppressing its tendency to oxidize the electrolyte. Further, these vacancies enhance the electrode’s electronic conductivity (by ∼3-fold) and Li + diffusivity (by ∼2-fold) greatly improving charge transport, especially when operated at high rates. This results in an across-the-board improvement in self-discharge, specific capacity, energy density, rate capability, coulombic efficiency and cycling stability. When cycled at ∼200 mA g −1 , the capacity fade averaged over 3000 cycles for the surface vacancy-enriched material is ∼0.0167% per cycle compared to an order of magnitude higher fade rate for the baseline material. In conclusion, these findings reveal the potential of targeted surface oxygen vacancy doping to develop cobalt-free and high energy density cathodes that tolerate fast charging and deliver improved cycle life.

Cobalt-free cathodes↗
DOE OSTI2023

xLi2MnO3 (1-x)LiMeO2 and Li4Ti5O12 Cell Chemistry for Behind-the-Meter Storage Applications

Li- and Mn-rich layered oxide material (xLi2MnO3 (1-x)LiMeO2, Me = Ni, Mn, and etc., LMR-NM) is paired with Li4Ti5O12 (LTO) in a full cell and evaluated for the Behind-the-Meter Storage (BTMS) applications. The LMR-NM/LTO full cell shows very high capacities and excellent long-term cycle life. It delivers 192 mAh g-1 after 500 cycles at C/2 and 45 degrees C with a capacity retention of 75% and coulombic efficiency higher than 99.95%. It also has impressive rate capabilities. A capacity of 220 mAh g-1 is achieved at 2C which is 88 % of the initial capacity at C/10. The high cycling temperature clearly enhances electrochemical kinetics and activates more Li2MnO3 component, which gives high capacities, low cell impedance, and better rate capabilities. Moreover, it helps to form a relatively thick cathode-electrolyte interphase (CEI) film to suppress transition metal dissolution from the cathode surface. The upper cut-off voltage (UCV) of 3.0 V keeps the structural integrity of the cathode during cycling. A higher UCV of 3.2 V accelerates structural instabilities of the cathode as well as growth of the solid-electrolyte interphase (SEI) via transition metal dissolution and deposition on the anode surface. It results in higher cell impedance, worse capacity retention and faster capacity fade.

behind-the-meter storage↗
DOE OSTI2023

Sustainable Li-ion anode material from Fe-catalyzed graphitization of paper waste

We report a novel method for the conversion of paper towel waste to biographite anode material is developed and optimized for use in Li-ion batteries. The surge in demand for Li-ion battery anode materials coupled with the unsustainable and inefficient methods of producing battery-grade graphite necessitate alternative carbon feedstocks and graphitization technologies. Paper waste (PW) is identified as a suitable carbon feedstock for iron-catalyzed graphitization due to its sustainability, low cost, low ash content, and ample supply for the intended end use. A Box Behnken experimental design for statistical optimization is pursued for untreated and pre-carbonized PW with factors of temperature (1100-1300 °C), hold time (1-5 h), and iron catalyst loading (0.5-1.5x fixed carbon content) with biographite crystal size as the primary response variable. Temperature and iron catalyst loading are found to be significant factors, whereas hold time is found to be insignificant. Reversible capacities of the biographite anodes are found to be 340-355 mAh g-1 with 99% capacity retention over 100 cycles, indicating good electrochemical performance relative to commercial graphite anodes. The initial Coulombic efficiency of untreated and pre-carbonized biographites, however, are 77% and 75%, respectively, suggesting parasitic reactions including electrolyte decomposition.

25 ENERGY STORAGE↗
DOE OSTI2024

Lithium plating induced degradation during fast charging of batteries subjected to compressive loading

Here we report the lithium plating associated capacity loss during fast charging of compressively loaded lithium-ion batteries (LIBs). The charging and discharging of LIB under compressive loading during service may affect the cell performance or initiate localized defects in the electrodes. Pouch cells of capacity 20 mAh were compressively loaded to nominal pressures of 0–440 kPa and subjected to 10 cycles of fast charging at 1 C and 4 C. Experimental results show that cells charged at 4 C-rate experienced significant capacity fade, and applying compressive loads exacerbated the capacity loss. The coulombic efficiency study shows that active lithium loss was higher for the initial cycles before gradually reducing to a minimal capacity loss for the tenth charging cycle. The cell voltage relaxation immediately after charging was monitored to identify the stripping of plated lithium after fast charging cycles and showed that the duration of lithium stripping was higher for cells under mechanical compressive loading. Scanning electron microscopy (SEM) and electron paramagnetic resonance spectroscopy (EPR) characterization of the anode showed significantly higher lithium deposits on the anodes charged at a 4 C rate under compressive loads. These results indicate that applied mechanical compression causes increased lithium plating during fast charging of batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Synthesis of hierarchical graphene coated porous Si anode for lithium-ion batteries

The ultra-high capacity and widespread availability of Si materials have resulted in them being the focus of extensive studies to replace the graphite anode. However, the main barriers preventing the Si anodes from large-scale applications are their huge volume change and severe interface reactions in the lithiation/delithiation process, which pulverizes its structure and subsequently deteriorates its cycle life. Here, micrometer-scale porous Si coated with graphene coating (mpSi@G) has been synthesized by using SiO 2 nanoparticles and novel coal-derived humic acid as feedstocks through a magnesiothermic reduction, followed by spray drying and calcination techniques. SEM, Raman, and X-ray absorption analysis demonstrate that the hierarchical graphene shell and micrometer-sized porous Si structure effectively release the Si anode's mechanical stress upon lithiation to achieve good structural stability. Here, the synthesized mpSi@G anode delivers a high initial lithiation capacity of 2974.9 mAh g –1 at 0.1 A g –1 with an initial coulombic efficiency of 70.2 %. Furthermore, the conductive hierarchical graphene network, along with the tight contacts of porous-Si and the graphene shell, contribute to a high capacity of 1109.5 mAh g –1 at a high current density of 5.0 A g –1 , showing excellent rate capability.

25 ENERGY STORAGE↗
DOE OSTI2025

Hyperelastic nature of the Hoek–Brown criterion

In this article, we propose a nonlinear elasto-plastic model, for which a specific class of hyperbolic elasticity arises as a straight consequence of the yield criterion invariance on the plasticity level. We superimpose this nonlinear elastic (or hyperelastic) behavior with plasticity obeying the associated flow rule. Interestingly, we find that a linear yield criterion on the thermodynamical force associated with plasticity results in a quadratic yield criterion in the stress space. This suggests a specific hyperelastic connection between Mohr–Coulomb and Hoek–Brown (or alternatively between Drucker–Prager and Pan–Hudson) yield criteria. We compare the elasto-plastic responses of standard tests for the Drucker–Prager yield criterion using either linear or the suggested hyperbolic elasticity. Notably, the nonlinear case stands out due to dilatancy saturation observed during cyclic loading in the triaxial compression test. We conclude this study with structural finite element simulations that clearly demonstrate the numerical applicability of the proposed model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Neural network model of neutral beam injection in the EAST tokamak to enable fast transport simulations

The neutral beam injection (NBI) system in EAST produces energetic neutral particles, which collide with electrons and ions in tokamak plasmas and heat the plasmas through Coulomb collisions. Moreover, it drives a non-inductive source of current, due to the charge-exchange collision between neutral particles and ions, and injects toroidal torque, which generates a toroidal rotation of the plasma. The effect caused by the NBI system, such as plasma heating, current drive, total neutron rate, momentum transfer, and shine-through, are modeled by a comprehensive module called NUBEAM. However, NUBEAM is computationally intensive since it relies on Monte Carlo methods. In this work, a neural network model has been developed as a surrogate model for NUBEAM in EAST. The database for neural-network model training, validation and testing is generated by running TRANSP for experimental discharges from recent EAST campaigns (after the latest NBI upgrade) while using the NUBEAM module. Simulation results illustrate that the trained neural network has the capability of replicating the predictions made by NUBEAM while demanding a significantly shorter execution time. Finally, these results indicate that surrogate models like the one proposed in this work could enable fast transport simulations for EAST after integrating them into a control-oriented predictive code such as COTSIM.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Branches, quivers, and ideals for knot complements

We generalize the F K invariant, i.e. Z^ for the complement of a knot K in the 3-sphere, the knots-quivers correspondence, and A-polynomials of knots, and find several interconnections between them. We associate an F K invariant to any branch of the A-polynomial of K and we work out explicit expressions for several simple knots. We show that these F K invariants can be written in the form of a quiver generating series, in analogy with the knots-quivers correspondence. We discuss various methods to obtain such quiver representations, among others using R-matrices. We generalize the quantum a-deformed A-polynomial to an ideal that contains the recursion relation in the group rank, i.e. in the parameter a, and describe its classical limit in terms of the Coulomb branch of a 3d-5d theory. We also provide t-deformed versions. Furthermore, we study how the quiver formulation for closed 3-manifolds obtained by surgery leads to the superpotential of 3d N = 2 theory T[M 3 ] and to the data of the associated modular tensor category MTC[M 3 ].

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Illuminating White Dwarf Spectra through Laboratory Experiments at Cosmic Conditions

We establish the work on white dwarf stars in the larger context of the experiments of the Wootton Center for Astrophysical Plasma Properties (WCAPP); these experiments are conducted at the plasma conditions found in the cosmos, without the need for scaling. We briefly summarize the results of these experiments to-date and their astrophysical and physical import, before focusing on the white dwarf experiments. Over 97% of stars either are, or will become, white dwarf stars, giving them broad relevance. We describe the astrophysical and physical problems associated with white dwarf photospheres, the plasma where the observed light arises. Here, the astrophysical questions include the age of the universe, the age and history of star formation in our Galaxy's varied morphological components and the evolution of stars. The compact nature of these ubiquitous stars means that the atomic physics is not well constrained even in the outermost layers. Further, it suggests that many important processes, including crystallization in dense Coulomb plasma, occur and have a significant effect on the evolution and structure of these stars and thus all their many applications.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Predicting ductility of Mg/SiCp nanocomposite under multiaxial loading conditions based on unit cell modeling

This article presents an investigation on the ductility of Mg/SiCp under nine different multiaxial loading conditions based on a unit cell (or called representative volumetric element, RVE) finite element model. The constitutive relationship of magnesium matrix is characterized by a model combined Lode angle dependent plasticity model with the CPB06 plasticity model, which is able to describe the tension-compression asymmetry in magnesium matrix. The debonding of the matrix-particle interface and matrix fracture are considered by the modified Mohr-Coulomb (MMC) fracture model. Simulation results show that the interface debonding and subsequent matrix fracture are responsible for the ductility and fracture of nanocomposite. The computational results with parametric studies are compared and well correlated with experimental data, and it finally gives a stress-based full fracture locus of Mg/SiCp nanocomposite.

42 ENGINEERING↗
DOE OSTI2025

Coupled geomechanical investigation of depletion-induced fault reactivation

Fault reactivation during subsurface fluid production pose significant challenges to safe and sustainable resource extraction. Here, this study presents a three-dimensional coupled geomechanical framework to investigate the processes driving fault reactivation, capturing the interactions between reservoir dynamics and geomechanical responses. Verification against theoretical estimations based on linear poroelasticity confirms the model's capacity in representing reservoir background stress responses. However, the study reveals that relying solely on background stress states can underestimate or overestimate fault reactivation potential, emphasizing the importance of including localized stress perturbations such as differential compaction and stress redistribution. Applied to a fault (M1) inspired by the geological characteristics of the Groningen field, the model shows slip initiation at 2965 m depth with 16.0 MPa depletion, aligning with field observations where seismicity occurred at approximately 3 km depth after 15.8 MPa depletion. Parametric studies reveal: (1) inelastic reservoir compaction delays fault reactivation and mitigates fault slip by reducing stress concentration, (2) higher intermediate in-situ stress magnitudes decrease the Coulomb Failure Stress (CFS) increase rate and reduce fault slip, (3) larger fault offsets amplify shear stress near the offset zone, promoting earlier reactivation and longer rupture propagation, and (4) fault permeability significantly influences pressure diffusion, with low-permeability faults leading to sharper stress changes and earlier fault destabilization. These insights highlight the critical role of geological and mechanical parameters in fault reactivation and provide a predictive framework for mitigating induced seismicity risks.

Coupled geomechanical modeling↗
DOE OSTI2024

De-risking fault leakage risk and containment integrity for subsurface storage applications

The subsurface is pivotal in the energy transition, for the sequestration of CO 2 and energy storage. It is crucial to understand to what extent geological faults may form leakage pathways that threaten the containment integrity of these projects. Fault flow behavior has been studied in the context of hydrocarbon development, supported by observations from wells drilled through faults, but such observations are rare in geoenergy projects. Focusing on mechanical behavior as early indicator of potential leakage risks, a probabilistic Coulomb Failure Stress workflow is developed and demonstrated using data from the Decatur CO 2 sequestration project to rank faults based on their containment risk. The analysis emphasizes the importance of fault throw relative to reservoir thickness and pore pressure change in assessing reactivation risks. Integrating this mechanical assessment with geological and dynamic fault analyses contributes to derisking fault containment for geoenergy applications, providing valuable insights for the successful development of subsurface storage projects.

58 GEOSCIENCES↗
DOE OSTI2022

Silicon nanocluster anion-argon cation recombination via hybrid continuum-molecular dynamics calculations

Prediction of the charge distribution on particles in an aerosol is critical not only in electrical mobility based characterization methods, but also in understanding the role that charging plays in particle growth in gas phase synthesis reactors. The latter is particularly important in non-thermal plasma synthesis reactors, wherein nanoclusters form and grow from vapor phase precursors in a high electron and high ion density environment. In plasmas, because free electrons are much less massive and much more mobile than positive gas ions, nanocluster charge distributions are biased negative. Furthermore, neutral or even positively charged nanoclusters may exist, depending on the rate of nanocluster-gas ion recombination, and nanocluster-nanocluster collisions may greatly contribute to nanocluster growth if not Coulombically suppressed.

42 ENGINEERING↗
DOE OSTI2023

Two-dimensional assembly of gold nanoparticles grafted with charged-end-group polymers

We introduced charged terminal groups to polymers that graft nanoparticles enable Coulombic control over their assembly by tuning the pH and salinity of their aqueous suspensions. Gold nanoparticles (AuNPs) are grafted with poly (ethylene glycol) (PEG) terminated with CH 3 (charge-neutral), COOH (negatively charged) or NH 2 groups (positively charged), and characterized with dynamic light scattering, ζ-potential, and thermal gravimetric analysis. Liquid surface X-ray reflectivity (XR) and grazing incidence small-angle X-ray scattering (GISAXS) are used to determine the density profile and in-plane structure of the AuNPs assembly at the aqueous surface. Assembly of PEG-AuNPs at the liquid/vapor interface is tunable by adjusting pH or salinity for COOH but less for NH 2 terminals. The distinct assembly behaviors are attributed to the overall charge of PEG-AuNPs as well as PEG conformation. COOH-PEG corona is more compact than those of the other terminal groups, leading to a crystalline structure with a smaller superlattice. The net charge per particle depends not only on the PEG terminal groups but also on the cation sequestration of PEG and the intrinsic negative charge of the AuNP surface. The closeness to overall charge neutrality, and hydrogen bonding in play, brought by NH 2 -PEG, drive NH 2 -PEG-AuNPs to assembly and crystallinity without additives to the suspensions.

36 MATERIALS SCIENCE↗